model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_CaF__SM_676649151762_000 AFLOW prototype label: AB2_oP12_62_c_2c 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_CaF__SM_676649151762_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 (6.019 3.6411 7.0765) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 24 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 12 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 (6.019 3.6411 7.0765) with tilt (0 0 0) Setting atom values ... 4 settings made for charge Setting atom values ... 8 settings made for charge Setting atom values ... 4 settings made for charge Setting atom values ... 8 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (5.988905 3.6411 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) 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_676649151762_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 ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884932 estimated absolute RMS force accuracy = 2.4543507e-05 estimated relative force accuracy = 1.7044523e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9914508 -4.6616757 -71188.729 -69503.165 -82351.659 1.9060845e-10 -1.1191518e-08 -6.70464e-09 -4.6616757 -71188.729 -69503.165 -82351.659 1.9060845e-10 -1.1191518e-08 -6.70464e-09 Loop time of 1.713e-06 on 1 procs for 0 steps with 24 atoms 58.4% 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 | | 1.713e-06 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84140 ave 84140 max 84140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84140 Ave neighs/atom = 3505.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9904097 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9904097 3.6238048 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9904097 3.6238048 7.0428866) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9904097 3.6238048 7.0428866) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9904097 3.6238048 7.0428866) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9904097 3.6238048 7.0428866) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884682 estimated absolute RMS force accuracy = 2.4537444e-05 estimated relative force accuracy = 1.7040312e-06 KSpace vectors: actual max1d max3d = 9 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 6 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) = 17.6 | 17.6 | 17.6 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9922501 -4.6614527 -71748.071 -70069.792 -82932.099 2.9122675e-09 -4.0442981e-09 -1.7606246e-09 -4.6614527 -71748.071 -70069.792 -82932.099 2.9122675e-09 -4.0442981e-09 -1.7606246e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84044 ave 84044 max 84044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84044 Ave neighs/atom = 3501.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9919145 3.6238048 7.0428866) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9919145 3.624715 7.0428866) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9919145 3.624715 7.0446558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9919145 3.624715 7.0446558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9919145 3.624715 7.0446558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9919145 3.624715 7.0446558) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884433 estimated absolute RMS force accuracy = 2.4531385e-05 estimated relative force accuracy = 1.7036104e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9930498 -4.6612249 -72305.445 -70633.157 -83509.319 1.7532195e-09 -6.3623788e-09 -1.0514825e-09 -4.6612249 -72305.445 -70633.157 -83509.319 1.7532195e-09 -6.3623788e-09 -1.0514825e-09 Loop time of 5.91e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83996 ave 83996 max 83996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83996 Ave neighs/atom = 3499.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9934193 3.624715 7.0446558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9934193 3.6256253 7.0446558) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9934193 3.6256253 7.0464249) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9934193 3.6256253 7.0464249) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9934193 3.6256253 7.0464249) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9934193 3.6256253 7.0464249) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884184 estimated absolute RMS force accuracy = 2.452533e-05 estimated relative force accuracy = 1.7031899e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9938397 -4.6609971 -72860.608 -71194.705 -84084.794 -2.326677e-10 3.0472572e-09 3.9058753e-10 -4.6609971 -72860.608 -71194.705 -84084.794 -2.326677e-10 3.0472572e-09 3.9058753e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83932 ave 83932 max 83932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83932 Ave neighs/atom = 3497.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.994924 3.6256253 7.0464249) with tilt (0 0 0) triclinic box = (0 0 0) to (5.994924 3.6265356 7.0464249) with tilt (0 0 0) triclinic box = (0 0 0) to (5.994924 3.6265356 7.048194) with tilt (0 0 0) triclinic box = (0 0 0) to (5.994924 3.6265356 7.048194) with tilt (0 0 0) triclinic box = (0 0 0) to (5.994924 3.6265356 7.048194) with tilt (0 0 0) triclinic box = (0 0 0) to (5.994924 3.6265356 7.048194) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18883934 estimated absolute RMS force accuracy = 2.451928e-05 estimated relative force accuracy = 1.7027698e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9946282 -4.6607682 -73413.059 -71754.053 -84658.067 2.3262992e-09 -1.2823177e-08 -2.9039927e-09 -4.6607682 -73413.059 -71754.053 -84658.067 2.3262992e-09 -1.2823177e-08 -2.9039927e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83836 ave 83836 max 83836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83836 Ave neighs/atom = 3493.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9964287 3.6265356 7.048194) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9964287 3.6274459 7.048194) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9964287 3.6274459 7.0499631) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9964287 3.6274459 7.0499631) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9964287 3.6274459 7.0499631) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9964287 3.6274459 7.0499631) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18883685 estimated absolute RMS force accuracy = 2.4513235e-05 estimated relative force accuracy = 1.70235e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9954171 -4.6605362 -73963.114 -72311.198 -85229.208 -6.1027828e-10 -1.4911084e-08 -5.8775864e-09 -4.6605362 -73963.114 -72311.198 -85229.208 -6.1027828e-10 -1.4911084e-08 -5.8775864e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83836 ave 83836 max 83836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83836 Ave neighs/atom = 3493.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9979335 3.6274459 7.0499631) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9979335 3.6283562 7.0499631) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9979335 3.6283562 7.0517323) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9979335 3.6283562 7.0517323) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9979335 3.6283562 7.0517323) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9979335 3.6283562 7.0517323) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18883436 estimated absolute RMS force accuracy = 2.4507194e-05 estimated relative force accuracy = 1.7019304e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.996203 -4.6603033 -74510.919 -72866.242 -85797.898 9.0371598e-10 1.517608e-08 9.1263567e-09 -4.6603033 -74510.919 -72866.242 -85797.898 9.0371598e-10 1.517608e-08 9.1263567e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83772 ave 83772 max 83772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83772 Ave neighs/atom = 3490.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (5.9994382 3.6283562 7.0517323) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9994382 3.6292664 7.0517323) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9994382 3.6292664 7.0535014) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9994382 3.6292664 7.0535014) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9994382 3.6292664 7.0535014) with tilt (0 0 0) triclinic box = (0 0 0) to (5.9994382 3.6292664 7.0535014) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18883187 estimated absolute RMS force accuracy = 2.4501158e-05 estimated relative force accuracy = 1.7015113e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9969769 -4.6600692 -75056.94 -73418.567 -86364.114 7.5756547e-10 -2.3227403e-09 -4.3931043e-09 -4.6600692 -75056.94 -73418.567 -86364.114 7.5756547e-10 -2.3227403e-09 -4.3931043e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83708 ave 83708 max 83708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83708 Ave neighs/atom = 3487.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.000943 3.6292664 7.0535014) with tilt (0 0 0) triclinic box = (0 0 0) to (6.000943 3.6301767 7.0535014) with tilt (0 0 0) triclinic box = (0 0 0) to (6.000943 3.6301767 7.0552705) with tilt (0 0 0) triclinic box = (0 0 0) to (6.000943 3.6301767 7.0552705) with tilt (0 0 0) triclinic box = (0 0 0) to (6.000943 3.6301767 7.0552705) with tilt (0 0 0) triclinic box = (0 0 0) to (6.000943 3.6301767 7.0552705) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18882938 estimated absolute RMS force accuracy = 2.4495126e-05 estimated relative force accuracy = 1.7010924e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9977579 -4.65983 -75601.208 -73969.168 -86928.166 -2.4190873e-09 -9.1209937e-09 -3.2751098e-09 -4.65983 -75601.208 -73969.168 -86928.166 -2.4190873e-09 -9.1209937e-09 -3.2751098e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83580 ave 83580 max 83580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83580 Ave neighs/atom = 3482.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0024477 3.6301767 7.0552705) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0024477 3.631087 7.0552705) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0024477 3.631087 7.0570396) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0024477 3.631087 7.0570396) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0024477 3.631087 7.0570396) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0024477 3.631087 7.0570396) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18882689 estimated absolute RMS force accuracy = 2.4489099e-05 estimated relative force accuracy = 1.7006738e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.998532 -4.6595957 -76142.408 -74519.092 -87491.157 1.888483e-09 -5.8806801e-10 1.3451583e-09 -4.6595957 -76142.408 -74519.092 -87491.157 1.888483e-09 -5.8806801e-10 1.3451583e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83532 ave 83532 max 83532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83532 Ave neighs/atom = 3480.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0039525 3.631087 7.0570396) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0039525 3.6319972 7.0570396) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0039525 3.6319972 7.0588088) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0039525 3.6319972 7.0588088) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0039525 3.6319972 7.0588088) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0039525 3.6319972 7.0588088) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1888244 estimated absolute RMS force accuracy = 2.4483077e-05 estimated relative force accuracy = 1.7002556e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.9993007 -4.6593531 -76682.269 -75064.588 -88049.901 -2.1088573e-09 -4.5048605e-09 -4.0718996e-10 -4.6593531 -76682.269 -75064.588 -88049.901 -2.1088573e-09 -4.5048605e-09 -4.0718996e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83468 ave 83468 max 83468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83468 Ave neighs/atom = 3477.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0054573 3.6319972 7.0588088) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0054573 3.6329075 7.0588088) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0054573 3.6329075 7.0605779) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0054573 3.6329075 7.0605779) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0054573 3.6329075 7.0605779) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0054573 3.6329075 7.0605779) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18882191 estimated absolute RMS force accuracy = 2.4477059e-05 estimated relative force accuracy = 1.6998377e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0000676 -4.6591115 -77220.349 -75609.09 -88607.931 2.4385982e-09 9.3076689e-09 3.917629e-09 -4.6591115 -77220.349 -75609.09 -88607.931 2.4385982e-09 9.3076689e-09 3.917629e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83420 ave 83420 max 83420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83420 Ave neighs/atom = 3475.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.006962 3.6329075 7.0605779) with tilt (0 0 0) triclinic box = (0 0 0) to (6.006962 3.6338178 7.0605779) with tilt (0 0 0) triclinic box = (0 0 0) to (6.006962 3.6338178 7.062347) with tilt (0 0 0) triclinic box = (0 0 0) to (6.006962 3.6338178 7.062347) with tilt (0 0 0) triclinic box = (0 0 0) to (6.006962 3.6338178 7.062347) with tilt (0 0 0) triclinic box = (0 0 0) to (6.006962 3.6338178 7.062347) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18881943 estimated absolute RMS force accuracy = 2.4471046e-05 estimated relative force accuracy = 1.6994201e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0008343 -4.6588706 -77755.239 -76151.603 -89164.274 7.9641255e-10 7.4809112e-10 3.2908778e-10 -4.6588706 -77755.239 -76151.603 -89164.274 7.9641255e-10 7.4809112e-10 3.2908778e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83388 ave 83388 max 83388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83388 Ave neighs/atom = 3474.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0084668 3.6338178 7.062347) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0084668 3.6347281 7.062347) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0084668 3.6347281 7.0641161) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0084668 3.6347281 7.0641161) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0084668 3.6347281 7.0641161) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0084668 3.6347281 7.0641161) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18881694 estimated absolute RMS force accuracy = 2.4465037e-05 estimated relative force accuracy = 1.6990028e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0015957 -4.6586242 -78288.77 -76691.437 -89717.503 -2.4703666e-10 -5.1186136e-10 -2.5442928e-09 -4.6586242 -78288.77 -76691.437 -89717.503 -2.4703666e-10 -5.1186136e-10 -2.5442928e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83324 ave 83324 max 83324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83324 Ave neighs/atom = 3471.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0099715 3.6347281 7.0641161) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0099715 3.6356383 7.0641161) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0099715 3.6356383 7.0658853) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0099715 3.6356383 7.0658853) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0099715 3.6356383 7.0658853) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0099715 3.6356383 7.0658853) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18881445 estimated absolute RMS force accuracy = 2.4459033e-05 estimated relative force accuracy = 1.6985858e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0023475 -4.6583758 -78820.35 -77228.878 -90267.724 1.3428079e-09 2.1447164e-10 -8.2250229e-10 -4.6583758 -78820.35 -77228.878 -90267.724 1.3428079e-09 2.1447164e-10 -8.2250229e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83292 ave 83292 max 83292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83292 Ave neighs/atom = 3470.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0114763 3.6356383 7.0658853) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0114763 3.6365486 7.0658853) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0114763 3.6365486 7.0676544) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0114763 3.6365486 7.0676544) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0114763 3.6365486 7.0676544) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0114763 3.6365486 7.0676544) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18881197 estimated absolute RMS force accuracy = 2.4453033e-05 estimated relative force accuracy = 1.6981692e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0031054 -4.6581294 -79349.293 -77765.103 -90817.05 1.4142106e-09 -2.196765e-09 -2.6689632e-10 -4.6581294 -79349.293 -77765.103 -90817.05 1.4142106e-09 -2.196765e-09 -2.6689632e-10 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83276 ave 83276 max 83276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83276 Ave neighs/atom = 3469.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.012981 3.6365486 7.0676544) with tilt (0 0 0) triclinic box = (0 0 0) to (6.012981 3.6374589 7.0676544) with tilt (0 0 0) triclinic box = (0 0 0) to (6.012981 3.6374589 7.0694235) with tilt (0 0 0) triclinic box = (0 0 0) to (6.012981 3.6374589 7.0694235) with tilt (0 0 0) triclinic box = (0 0 0) to (6.012981 3.6374589 7.0694235) with tilt (0 0 0) triclinic box = (0 0 0) to (6.012981 3.6374589 7.0694235) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18880948 estimated absolute RMS force accuracy = 2.4447038e-05 estimated relative force accuracy = 1.6977528e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.003856 -4.6578782 -79875.989 -78298.691 -91363.255 3.6292358e-10 -5.4086395e-10 -3.193904e-09 -4.6578782 -79875.989 -78298.691 -91363.255 3.6292358e-10 -5.4086395e-10 -3.193904e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83164 ave 83164 max 83164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83164 Ave neighs/atom = 3465.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0144857 3.6374589 7.0694235) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0144857 3.6383692 7.0694235) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0144857 3.6383692 7.0711926) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0144857 3.6383692 7.0711926) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0144857 3.6383692 7.0711926) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0144857 3.6383692 7.0711926) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.188807 estimated absolute RMS force accuracy = 2.4441047e-05 estimated relative force accuracy = 1.6973368e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.004607 -4.6576253 -80400.906 -78830.368 -91907.414 -7.5850004e-10 5.0918829e-09 3.9494606e-09 -4.6576253 -80400.906 -78830.368 -91907.414 -7.5850004e-10 5.0918829e-09 3.9494606e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83100 ave 83100 max 83100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83100 Ave neighs/atom = 3462.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0159905 3.6383692 7.0711926) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0159905 3.6392795 7.0711926) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0159905 3.6392795 7.0729618) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0159905 3.6392795 7.0729618) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0159905 3.6392795 7.0729618) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0159905 3.6392795 7.0729618) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18880451 estimated absolute RMS force accuracy = 2.4435061e-05 estimated relative force accuracy = 1.6969211e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0053513 -4.6573718 -80924.257 -79359.536 -92449.489 1.0066063e-09 7.4469986e-09 5.4796473e-09 -4.6573718 -80924.257 -79359.536 -92449.489 1.0066063e-09 7.4469986e-09 5.4796473e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83052 ave 83052 max 83052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83052 Ave neighs/atom = 3460.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0174953 3.6392795 7.0729618) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0174953 3.6401897 7.0729618) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0174953 3.6401897 7.0747309) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0174953 3.6401897 7.0747309) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0174953 3.6401897 7.0747309) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0174953 3.6401897 7.0747309) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18880203 estimated absolute RMS force accuracy = 2.4429079e-05 estimated relative force accuracy = 1.6965057e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0060929 -4.6571158 -81443.639 -79886.455 -92989.707 -3.8785517e-10 -1.0474588e-08 -4.7255157e-09 -4.6571158 -81443.639 -79886.455 -92989.707 -3.8785517e-10 -1.0474588e-08 -4.7255157e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83052 ave 83052 max 83052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83052 Ave neighs/atom = 3460.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.019 3.6401897 7.0747309) with tilt (0 0 0) triclinic box = (0 0 0) to (6.019 3.6411 7.0747309) with tilt (0 0 0) triclinic box = (0 0 0) to (6.019 3.6411 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.019 3.6411 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.019 3.6411 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.019 3.6411 7.0765) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18879954 estimated absolute RMS force accuracy = 2.4423102e-05 estimated relative force accuracy = 1.6960906e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0068321 -4.6568598 -81962.499 -80412.3 -93527.555 -1.6599306e-10 1.183315e-09 -6.1869697e-11 -4.6568598 -81962.499 -80412.3 -93527.555 -1.6599306e-10 1.183315e-09 -6.1869697e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83020 ave 83020 max 83020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83020 Ave neighs/atom = 3459.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0205048 3.6411 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0205048 3.6420103 7.0765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0205048 3.6420103 7.0782691) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0205048 3.6420103 7.0782691) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0205048 3.6420103 7.0782691) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0205048 3.6420103 7.0782691) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18879706 estimated absolute RMS force accuracy = 2.441713e-05 estimated relative force accuracy = 1.6956758e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0075686 -4.656599 -82479.106 -80934.695 -94062.478 -8.4406385e-10 -7.3369314e-09 -5.0602126e-09 -4.656599 -82479.106 -80934.695 -94062.478 -8.4406385e-10 -7.3369314e-09 -5.0602126e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82988 ave 82988 max 82988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82988 Ave neighs/atom = 3457.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0220095 3.6420103 7.0782691) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0220095 3.6429205 7.0782691) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0220095 3.6429205 7.0800382) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0220095 3.6429205 7.0800382) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0220095 3.6429205 7.0800382) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0220095 3.6429205 7.0800382) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18879458 estimated absolute RMS force accuracy = 2.4411162e-05 estimated relative force accuracy = 1.6952614e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0083001 -4.6563363 -82992.617 -81454.739 -94596.142 -5.8640613e-11 -9.2199554e-09 -3.3970116e-09 -4.6563363 -82992.617 -81454.739 -94596.142 -5.8640613e-11 -9.2199554e-09 -3.3970116e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82860 ave 82860 max 82860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82860 Ave neighs/atom = 3452.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0235143 3.6429205 7.0800382) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0235143 3.6438308 7.0800382) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0235143 3.6438308 7.0818074) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0235143 3.6438308 7.0818074) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0235143 3.6438308 7.0818074) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0235143 3.6438308 7.0818074) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1887921 estimated absolute RMS force accuracy = 2.4405198e-05 estimated relative force accuracy = 1.6948472e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0090305 -4.6560765 -83504.941 -81974.05 -95127.548 7.4450264e-10 1.0920398e-08 5.8606551e-09 -4.6560765 -83504.941 -81974.05 -95127.548 7.4450264e-10 1.0920398e-08 5.8606551e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82796 ave 82796 max 82796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82796 Ave neighs/atom = 3449.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.025019 3.6438308 7.0818074) with tilt (0 0 0) triclinic box = (0 0 0) to (6.025019 3.6447411 7.0818074) with tilt (0 0 0) triclinic box = (0 0 0) to (6.025019 3.6447411 7.0835765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.025019 3.6447411 7.0835765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.025019 3.6447411 7.0835765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.025019 3.6447411 7.0835765) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18878962 estimated absolute RMS force accuracy = 2.4399239e-05 estimated relative force accuracy = 1.6944334e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0097557 -4.6558117 -84015.344 -82490.579 -95656.66 -7.8996086e-10 2.0026049e-09 1.3396003e-10 -4.6558117 -84015.344 -82490.579 -95656.66 -7.8996086e-10 2.0026049e-09 1.3396003e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82764 ave 82764 max 82764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82764 Ave neighs/atom = 3448.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0265237 3.6447411 7.0835765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0265237 3.6456514 7.0835765) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0265237 3.6456514 7.0853456) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0265237 3.6456514 7.0853456) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0265237 3.6456514 7.0853456) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0265237 3.6456514 7.0853456) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18878714 estimated absolute RMS force accuracy = 2.4393285e-05 estimated relative force accuracy = 1.6940199e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0104819 -4.6555434 -84523.463 -83004.941 -96183.496 -2.5899272e-09 6.4220837e-09 2.6289339e-09 -4.6555434 -84523.463 -83004.941 -96183.496 -2.5899272e-09 6.4220837e-09 2.6289339e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82668 ave 82668 max 82668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82668 Ave neighs/atom = 3444.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0280285 3.6456514 7.0853456) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0280285 3.6465617 7.0853456) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0280285 3.6465617 7.0871148) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0280285 3.6465617 7.0871148) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0280285 3.6465617 7.0871148) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0280285 3.6465617 7.0871148) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18878466 estimated absolute RMS force accuracy = 2.4387335e-05 estimated relative force accuracy = 1.6936067e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0112026 -4.6552783 -85029.777 -83517.643 -96709.365 1.1989327e-09 -1.1321969e-08 -3.6373994e-09 -4.6552783 -85029.777 -83517.643 -96709.365 1.1989327e-09 -1.1321969e-08 -3.6373994e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82540 ave 82540 max 82540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82540 Ave neighs/atom = 3439.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0295333 3.6465617 7.0871148) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0295333 3.6474719 7.0871148) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0295333 3.6474719 7.0888839) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0295333 3.6474719 7.0888839) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0295333 3.6474719 7.0888839) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0295333 3.6474719 7.0888839) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18878218 estimated absolute RMS force accuracy = 2.4381389e-05 estimated relative force accuracy = 1.6931938e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0119166 -4.6550111 -85534.015 -84028.393 -97232.772 1.4273354e-09 -1.0907236e-08 -1.3658521e-09 -4.6550111 -85534.015 -84028.393 -97232.772 1.4273354e-09 -1.0907236e-08 -1.3658521e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82348 ave 82348 max 82348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82348 Ave neighs/atom = 3431.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.031038 3.6474719 7.0888839) with tilt (0 0 0) triclinic box = (0 0 0) to (6.031038 3.6483822 7.0888839) with tilt (0 0 0) triclinic box = (0 0 0) to (6.031038 3.6483822 7.090653) with tilt (0 0 0) triclinic box = (0 0 0) to (6.031038 3.6483822 7.090653) with tilt (0 0 0) triclinic box = (0 0 0) to (6.031038 3.6483822 7.090653) with tilt (0 0 0) triclinic box = (0 0 0) to (6.031038 3.6483822 7.090653) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.1887797 estimated absolute RMS force accuracy = 2.4375448e-05 estimated relative force accuracy = 1.6927812e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0126326 -4.6547361 -86035.718 -84536.511 -97751.867 3.1155639e-10 1.3455114e-08 6.8669664e-09 -4.6547361 -86035.718 -84536.511 -97751.867 3.1155639e-10 1.3455114e-08 6.8669664e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82284 ave 82284 max 82284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82284 Ave neighs/atom = 3428.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0325428 3.6483822 7.090653) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0325428 3.6492925 7.090653) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0325428 3.6492925 7.0924221) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0325428 3.6492925 7.0924221) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0325428 3.6492925 7.0924221) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0325428 3.6492925 7.0924221) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18877722 estimated absolute RMS force accuracy = 2.4369511e-05 estimated relative force accuracy = 1.6923689e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0133462 -4.6544632 -86535.183 -85042.815 -98270.917 2.8941237e-09 -3.8681844e-09 6.2162036e-10 -4.6544632 -86535.183 -85042.815 -98270.917 2.8941237e-09 -3.8681844e-09 6.2162036e-10 Loop time of 4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82252 ave 82252 max 82252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82252 Ave neighs/atom = 3427.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0340475 3.6492925 7.0924221) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0340475 3.6502027 7.0924221) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0340475 3.6502027 7.0941912) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0340475 3.6502027 7.0941912) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0340475 3.6502027 7.0941912) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0340475 3.6502027 7.0941912) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18877475 estimated absolute RMS force accuracy = 2.4363579e-05 estimated relative force accuracy = 1.6919569e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0140516 -4.6541893 -87032.709 -85547.046 -98787.301 -1.1485842e-09 -4.2111898e-09 -1.0832264e-09 -4.6541893 -87032.709 -85547.046 -98787.301 -1.1485842e-09 -4.2111898e-09 -1.0832264e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82188 ave 82188 max 82188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82188 Ave neighs/atom = 3424.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0355523 3.6502027 7.0941912) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0355523 3.651113 7.0941912) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0355523 3.651113 7.0959604) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0355523 3.651113 7.0959604) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0355523 3.651113 7.0959604) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0355523 3.651113 7.0959604) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18877227 estimated absolute RMS force accuracy = 2.4357652e-05 estimated relative force accuracy = 1.6915453e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0147581 -4.6539131 -87528.969 -86049.304 -99301.512 1.083777e-09 -2.6280063e-09 -2.5525808e-09 -4.6539131 -87528.969 -86049.304 -99301.512 1.083777e-09 -2.6280063e-09 -2.5525808e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82124 ave 82124 max 82124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82124 Ave neighs/atom = 3421.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.037057 3.651113 7.0959604) with tilt (0 0 0) triclinic box = (0 0 0) to (6.037057 3.6520233 7.0959604) with tilt (0 0 0) triclinic box = (0 0 0) to (6.037057 3.6520233 7.0977295) with tilt (0 0 0) triclinic box = (0 0 0) to (6.037057 3.6520233 7.0977295) with tilt (0 0 0) triclinic box = (0 0 0) to (6.037057 3.6520233 7.0977295) with tilt (0 0 0) triclinic box = (0 0 0) to (6.037057 3.6520233 7.0977295) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18876979 estimated absolute RMS force accuracy = 2.4351729e-05 estimated relative force accuracy = 1.6911339e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0154592 -4.6536341 -88022.873 -86549.402 -99813.599 -3.0298994e-09 -1.2717132e-08 -5.3894477e-09 -4.6536341 -88022.873 -86549.402 -99813.599 -3.0298994e-09 -1.2717132e-08 -5.3894477e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82076 ave 82076 max 82076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82076 Ave neighs/atom = 3419.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0385618 3.6520233 7.0977295) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0385618 3.6529336 7.0977295) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0385618 3.6529336 7.0994986) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0385618 3.6529336 7.0994986) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0385618 3.6529336 7.0994986) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0385618 3.6529336 7.0994986) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18876732 estimated absolute RMS force accuracy = 2.434581e-05 estimated relative force accuracy = 1.6907229e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0161623 -4.6533545 -88514.213 -87047.782 -100324.28 -2.616885e-09 1.0204976e-09 1.6258673e-09 -4.6533545 -88514.213 -87047.782 -100324.28 -2.616885e-09 1.0204976e-09 1.6258673e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82060 ave 82060 max 82060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82060 Ave neighs/atom = 3419.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0400665 3.6529336 7.0994986) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0400665 3.6538438 7.0994986) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0400665 3.6538438 7.1012678) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0400665 3.6538438 7.1012678) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0400665 3.6538438 7.1012678) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0400665 3.6538438 7.1012678) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18876484 estimated absolute RMS force accuracy = 2.4339896e-05 estimated relative force accuracy = 1.6903122e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0168547 -4.653073 -89004.587 -87543.608 -100832.16 -1.9070049e-09 1.4739308e-08 8.0472949e-09 -4.653073 -89004.587 -87543.608 -100832.16 -1.9070049e-09 1.4739308e-08 8.0472949e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18592 ave 18592 max 18592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81964 ave 81964 max 81964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81964 Ave neighs/atom = 3415.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0415712 3.6538438 7.1012678) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0415712 3.6547541 7.1012678) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0415712 3.6547541 7.1030369) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0415712 3.6547541 7.1030369) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0415712 3.6547541 7.1030369) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0415712 3.6547541 7.1030369) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18876237 estimated absolute RMS force accuracy = 2.4333986e-05 estimated relative force accuracy = 1.6899018e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0175507 -4.6527922 -89492.427 -88038.466 -101338.45 1.0795176e-09 2.7998224e-09 9.7521962e-11 -4.6527922 -89492.427 -88038.466 -101338.45 1.0795176e-09 2.7998224e-09 9.7521962e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81932 ave 81932 max 81932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81932 Ave neighs/atom = 3413.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.043076 3.6547541 7.1030369) with tilt (0 0 0) triclinic box = (0 0 0) to (6.043076 3.6556644 7.1030369) with tilt (0 0 0) triclinic box = (0 0 0) to (6.043076 3.6556644 7.104806) with tilt (0 0 0) triclinic box = (0 0 0) to (6.043076 3.6556644 7.104806) with tilt (0 0 0) triclinic box = (0 0 0) to (6.043076 3.6556644 7.104806) with tilt (0 0 0) triclinic box = (0 0 0) to (6.043076 3.6556644 7.104806) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18875989 estimated absolute RMS force accuracy = 2.4328081e-05 estimated relative force accuracy = 1.6894917e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0182374 -4.6525067 -89978.655 -88530.83 -101843.04 1.7529211e-09 9.6903153e-11 -7.0031634e-10 -4.6525067 -89978.655 -88530.83 -101843.04 1.7529211e-09 9.6903153e-11 -7.0031634e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81868 ave 81868 max 81868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81868 Ave neighs/atom = 3411.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0445808 3.6556644 7.104806) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0445808 3.6565747 7.104806) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0445808 3.6565747 7.1065751) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0445808 3.6565747 7.1065751) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0445808 3.6565747 7.1065751) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0445808 3.6565747 7.1065751) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18875742 estimated absolute RMS force accuracy = 2.432218e-05 estimated relative force accuracy = 1.6890819e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0189319 -4.6522214 -90462.607 -89020.733 -102345.68 1.1224252e-10 -4.8478452e-09 -1.5215327e-09 -4.6522214 -90462.607 -89020.733 -102345.68 1.1224252e-10 -4.8478452e-09 -1.5215327e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81836 ave 81836 max 81836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81836 Ave neighs/atom = 3409.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0460855 3.6565747 7.1065751) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0460855 3.6574849 7.1065751) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0460855 3.6574849 7.1083443) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0460855 3.6574849 7.1083443) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0460855 3.6574849 7.1083443) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0460855 3.6574849 7.1083443) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18875495 estimated absolute RMS force accuracy = 2.4316283e-05 estimated relative force accuracy = 1.6886724e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0196122 -4.6519322 -90944.093 -89508.62 -102844.34 2.5232367e-09 1.9155708e-09 -1.6218675e-09 -4.6519322 -90944.093 -89508.62 -102844.34 2.5232367e-09 1.9155708e-09 -1.6218675e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81836 ave 81836 max 81836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81836 Ave neighs/atom = 3409.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.0475903 3.6574849 7.1083443) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0475903 3.6583952 7.1083443) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0475903 3.6583952 7.1101134) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0475903 3.6583952 7.1101134) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0475903 3.6583952 7.1101134) with tilt (0 0 0) triclinic box = (0 0 0) to (6.0475903 3.6583952 7.1101134) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18875248 estimated absolute RMS force accuracy = 2.4310391e-05 estimated relative force accuracy = 1.6882632e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.02029 -4.6516434 -91424.207 -89995.295 -103343 -1.5488872e-09 -1.5524476e-09 -7.1669387e-10 -4.6516434 -91424.207 -89995.295 -103343 -1.5488872e-09 -1.5524476e-09 -7.1669387e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81788 ave 81788 max 81788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81788 Ave neighs/atom = 3407.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (6.049095 3.6583952 7.1101134) with tilt (0 0 0) triclinic box = (0 0 0) to (6.049095 3.6593055 7.1101134) with tilt (0 0 0) triclinic box = (0 0 0) to (6.049095 3.6593055 7.1118825) with tilt (0 0 0) triclinic box = (0 0 0) to (6.049095 3.6593055 7.1118825) with tilt (0 0 0) triclinic box = (0 0 0) to (6.049095 3.6593055 7.1118825) with tilt (0 0 0) triclinic box = (0 0 0) to (6.049095 3.6593055 7.1118825) 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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18875001 estimated absolute RMS force accuracy = 2.4304504e-05 estimated relative force accuracy = 1.6878544e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.61 | 20.61 | 20.61 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.0209738 -4.6513518 -91901.943 -90479.198 -103838.49 3.7930897e-09 5.9643441e-09 6.6110592e-09 -4.6513518 -91901.943 -90479.198 -103838.49 3.7930897e-09 5.9643441e-09 6.6110592e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18228 ave 18228 max 18228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81756 ave 81756 max 81756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81756 Ave neighs/atom = 3406.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 74347.851276965840952 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (5.988905 3.6593055 7.1118825) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.1118825) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) triclinic box = (0 0 0) to (5.988905 3.6228945 7.0411175) with tilt (0 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18884932 estimated absolute RMS force accuracy = 2.4543507e-05 estimated relative force accuracy = 1.7044523e-06 KSpace vectors: actual max1d max3d = 11 2 62 kxmax kymax kzmax = 2 1 1 Generated 0 of 6 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) = 22.86 | 22.86 | 22.86 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6616757 -71188.729 -69503.165 -82351.659 -9.9623733e-10 -1.1987282e-08 -7.2336716e-09 -4.6616757 -71188.729 -69503.165 -82351.659 -9.9623733e-10 -1.1987282e-08 -7.2336716e-09 314 0 -4.6741442 8.293986 176.54733 -380.5313 7.5594896e-10 1.6387212e-08 1.0739774e-08 -4.6741442 8.293986 176.54733 -380.5313 7.5594896e-10 1.6387212e-08 1.0739774e-08 Loop time of 0.957855 on 1 procs for 314 steps with 24 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 = -4.66167569202085 -4.67414419768978 -4.67414419768978 Force two-norm initial, final = 12.31506 0.03804446 Force max component initial, final = 7.8524775 0.034553102 Final line search alpha, max atom move = 0.00018088101 6.25e-06 Iterations, force evaluations = 314 323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85532 | 0.85532 | 0.85532 | 0.0 | 89.29 Bond | 0.00013854 | 0.00013854 | 0.00013854 | 0.0 | 0.01 Kspace | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 4.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.4741e-05 | 6.4741e-05 | 6.4741e-05 | 0.0 | 0.01 Other | | 0.05788 | | | 6.04 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84140 ave 84140 max 84140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84140 Ave neighs/atom = 3505.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18911566 estimated absolute RMS force accuracy = 2.5209391e-05 estimated relative force accuracy = 1.7506953e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 314 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) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 314 2.0498532 -4.6741442 8.3027054 176.52106 -380.54428 4.7325314e-09 4.2616328e-09 -1.3687385e-10 -4.6741442 8.3027054 176.52106 -380.54428 4.7325314e-09 4.2616328e-09 -1.3687385e-10 457 0.0030739094 -4.6773987 -7417.0842 -9758.8937 -6018.5304 -7.9212994e-10 -0.30350542 8.3682909e-09 -4.6773987 -7417.0842 -9758.8937 -6018.5304 -7.9212994e-10 -0.30350542 8.3682909e-09 Loop time of 0.418959 on 1 procs for 143 steps with 24 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 = -4.6741441974974 -4.67739777102505 -4.67739867812389 Force two-norm initial, final = 7.1798429 0.0090888458 Force max component initial, final = 2.0498532 0.0030739094 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 143 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 94.63 Bond | 4.2659e-05 | 4.2659e-05 | 4.2659e-05 | 0.0 | 0.01 Kspace | 0.00064023 | 0.00064023 | 0.00064023 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 4.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001546 | | | 0.37 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90940 ave 90940 max 90940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90940 Ave neighs/atom = 3789.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.074382812 0.042284366 0.1096214) to (5.8845777 3.5806101 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074382812 0.042072944 0.1096214) to (5.8845777 3.5627071 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074382812 0.042072944 0.10907329) to (5.8845777 3.5627071 6.8968386) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074382812 0.042072944 0.10907329) to (5.8845777 3.5627071 6.8968386) with tilt (-2.2491616e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074382812 0.042072944 0.10907329) to (5.8845777 3.5627071 6.8968386) with tilt (-2.2491616e-15 -7.9127143e-16 -1.6405376e-15) triclinic box = (0.074382812 0.042072944 0.10907329) to (5.8845777 3.5627071 6.8968386) with tilt (-2.2491616e-15 -7.9127143e-16 -1.632335e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18916535 estimated absolute RMS force accuracy = 2.5337731e-05 estimated relative force accuracy = 1.759608e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.026980106 -4.6773775 8529.4408 6872.8395 11711.575 -9.2145538e-10 -0.43675913 4.5033126e-09 -4.6773775 8529.4408 6872.8395 11711.575 -9.2145538e-10 -0.43675913 4.5033126e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92492 ave 92492 max 92492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92492 Ave neighs/atom = 3853.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074401501 0.042072944 0.10907329) to (5.8860562 3.5627071 6.8968386) with tilt (-2.2491616e-15 -7.9127143e-16 -1.632335e-15) triclinic box = (0.074401501 0.042083515 0.10907329) to (5.8860562 3.5636022 6.8968386) with tilt (-2.2491616e-15 -7.9127143e-16 -1.632335e-15) triclinic box = (0.074401501 0.042083515 0.1091007) to (5.8860562 3.5636022 6.8985715) with tilt (-2.2491616e-15 -7.9127143e-16 -1.632335e-15) triclinic box = (0.074401501 0.042083515 0.1091007) to (5.8860562 3.5636022 6.8985715) with tilt (-2.2497267e-15 -7.9127143e-16 -1.632335e-15) triclinic box = (0.074401501 0.042083515 0.1091007) to (5.8860562 3.5636022 6.8985715) with tilt (-2.2497267e-15 -7.9147025e-16 -1.632335e-15) triclinic box = (0.074401501 0.042083515 0.1091007) to (5.8860562 3.5636022 6.8985715) with tilt (-2.2497267e-15 -7.9147025e-16 -1.6327451e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18916286 estimated absolute RMS force accuracy = 2.5331268e-05 estimated relative force accuracy = 1.7591592e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.025639693 -4.6773968 7707.821 6008.7538 10797.022 5.5245506e-09 -0.18294138 7.6769763e-09 -4.6773968 7707.821 6008.7538 10797.022 5.5245506e-09 -0.18294138 7.6769763e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07442019 0.042083515 0.1091007) to (5.8875347 3.5636022 6.8985715) with tilt (-2.2497267e-15 -7.9147025e-16 -1.6327451e-15) triclinic box = (0.07442019 0.042094086 0.1091007) to (5.8875347 3.5644974 6.8985715) with tilt (-2.2497267e-15 -7.9147025e-16 -1.6327451e-15) triclinic box = (0.07442019 0.042094086 0.1091281) to (5.8875347 3.5644974 6.9003044) with tilt (-2.2497267e-15 -7.9147025e-16 -1.6327451e-15) triclinic box = (0.07442019 0.042094086 0.1091281) to (5.8875347 3.5644974 6.9003044) with tilt (-2.2502918e-15 -7.9147025e-16 -1.6327451e-15) triclinic box = (0.07442019 0.042094086 0.1091281) to (5.8875347 3.5644974 6.9003044) with tilt (-2.2502918e-15 -7.9166906e-16 -1.6327451e-15) triclinic box = (0.07442019 0.042094086 0.1091281) to (5.8875347 3.5644974 6.9003044) with tilt (-2.2502918e-15 -7.9166906e-16 -1.6331552e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18916037 estimated absolute RMS force accuracy = 2.532481e-05 estimated relative force accuracy = 1.7587107e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.024290679 -4.6774201 6885.1332 5153.0799 9881.1095 7.231933e-09 -0.19479876 2.569788e-09 -4.6774201 6885.1332 5153.0799 9881.1095 7.231933e-09 -0.19479876 2.569788e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92364 ave 92364 max 92364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92364 Ave neighs/atom = 3848.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074438879 0.042094086 0.1091281) to (5.8890133 3.5644974 6.9003044) with tilt (-2.2502918e-15 -7.9166906e-16 -1.6331552e-15) triclinic box = (0.074438879 0.042104657 0.1091281) to (5.8890133 3.5653925 6.9003044) with tilt (-2.2502918e-15 -7.9166906e-16 -1.6331552e-15) triclinic box = (0.074438879 0.042104657 0.10915551) to (5.8890133 3.5653925 6.9020372) with tilt (-2.2502918e-15 -7.9166906e-16 -1.6331552e-15) triclinic box = (0.074438879 0.042104657 0.10915551) to (5.8890133 3.5653925 6.9020372) with tilt (-2.250857e-15 -7.9166906e-16 -1.6331552e-15) triclinic box = (0.074438879 0.042104657 0.10915551) to (5.8890133 3.5653925 6.9020372) with tilt (-2.250857e-15 -7.9186787e-16 -1.6331552e-15) triclinic box = (0.074438879 0.042104657 0.10915551) to (5.8890133 3.5653925 6.9020372) with tilt (-2.250857e-15 -7.9186787e-16 -1.6335654e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18915788 estimated absolute RMS force accuracy = 2.5318357e-05 estimated relative force accuracy = 1.7582626e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.022952193 -4.6774316 6065.9965 4303.6523 8970.6113 7.855536e-09 -0.12958979 -6.1552194e-10 -4.6774316 6065.9965 4303.6523 8970.6113 7.855536e-09 -0.12958979 -6.1552194e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92364 ave 92364 max 92364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92364 Ave neighs/atom = 3848.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074457568 0.042104657 0.10915551) to (5.8904918 3.5653925 6.9020372) with tilt (-2.250857e-15 -7.9186787e-16 -1.6335654e-15) triclinic box = (0.074457568 0.042115228 0.10915551) to (5.8904918 3.5662877 6.9020372) with tilt (-2.250857e-15 -7.9186787e-16 -1.6335654e-15) triclinic box = (0.074457568 0.042115228 0.10918291) to (5.8904918 3.5662877 6.9037701) with tilt (-2.250857e-15 -7.9186787e-16 -1.6335654e-15) triclinic box = (0.074457568 0.042115228 0.10918291) to (5.8904918 3.5662877 6.9037701) with tilt (-2.2514221e-15 -7.9186787e-16 -1.6335654e-15) triclinic box = (0.074457568 0.042115228 0.10918291) to (5.8904918 3.5662877 6.9037701) with tilt (-2.2514221e-15 -7.9206668e-16 -1.6335654e-15) triclinic box = (0.074457568 0.042115228 0.10918291) to (5.8904918 3.5662877 6.9037701) with tilt (-2.2514221e-15 -7.9206668e-16 -1.6339755e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18915539 estimated absolute RMS force accuracy = 2.5311909e-05 estimated relative force accuracy = 1.7578148e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.021611962 -4.6774546 5250.6163 3448.1912 8064.5088 1.8042627e-08 -0.14739282 -5.9875324e-10 -4.6774546 5250.6163 3448.1912 8064.5088 1.8042627e-08 -0.14739282 -5.9875324e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92236 ave 92236 max 92236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92236 Ave neighs/atom = 3843.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074476257 0.042115228 0.10918291) to (5.8919703 3.5662877 6.9037701) with tilt (-2.2514221e-15 -7.9206668e-16 -1.6339755e-15) triclinic box = (0.074476257 0.042125799 0.10918291) to (5.8919703 3.5671828 6.9037701) with tilt (-2.2514221e-15 -7.9206668e-16 -1.6339755e-15) triclinic box = (0.074476257 0.042125799 0.10921032) to (5.8919703 3.5671828 6.905503) with tilt (-2.2514221e-15 -7.9206668e-16 -1.6339755e-15) triclinic box = (0.074476257 0.042125799 0.10921032) to (5.8919703 3.5671828 6.905503) with tilt (-2.2519872e-15 -7.9206668e-16 -1.6339755e-15) triclinic box = (0.074476257 0.042125799 0.10921032) to (5.8919703 3.5671828 6.905503) with tilt (-2.2519872e-15 -7.9226549e-16 -1.6339755e-15) triclinic box = (0.074476257 0.042125799 0.10921032) to (5.8919703 3.5671828 6.905503) with tilt (-2.2519872e-15 -7.9226549e-16 -1.6343856e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18915291 estimated absolute RMS force accuracy = 2.5305466e-05 estimated relative force accuracy = 1.7573673e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.020272232 -4.677468 4437.3615 2601.7528 7162.9565 2.1217129e-09 -0.3464719 -3.2923397e-09 -4.677468 4437.3615 2601.7528 7162.9565 2.1217129e-09 -0.3464719 -3.2923397e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92204 ave 92204 max 92204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92204 Ave neighs/atom = 3841.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074494946 0.042125799 0.10921032) to (5.8934489 3.5671828 6.905503) with tilt (-2.2519872e-15 -7.9226549e-16 -1.6343856e-15) triclinic box = (0.074494946 0.04213637 0.10921032) to (5.8934489 3.568078 6.905503) with tilt (-2.2519872e-15 -7.9226549e-16 -1.6343856e-15) triclinic box = (0.074494946 0.04213637 0.10923772) to (5.8934489 3.568078 6.9072359) with tilt (-2.2519872e-15 -7.9226549e-16 -1.6343856e-15) triclinic box = (0.074494946 0.04213637 0.10923772) to (5.8934489 3.568078 6.9072359) with tilt (-2.2525523e-15 -7.9226549e-16 -1.6343856e-15) triclinic box = (0.074494946 0.04213637 0.10923772) to (5.8934489 3.568078 6.9072359) with tilt (-2.2525523e-15 -7.9246431e-16 -1.6343856e-15) triclinic box = (0.074494946 0.04213637 0.10923772) to (5.8934489 3.568078 6.9072359) with tilt (-2.2525523e-15 -7.9246431e-16 -1.6347958e-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) WARNING: For better accuracy use 'pair_modify table 0' (src/kspace.cpp:365) G vector (1/distance) = 0.18915042 estimated absolute RMS force accuracy = 2.5299027e-05 estimated relative force accuracy = 1.7569202e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.01892371 -4.6774689 3627.9893 1758.8015 6259.4822 -1.0903201e-08 -0.28076812 2.1654573e-09 -4.6774689 3627.9893 1758.8015 6259.4822 -1.0903201e-08 -0.28076812 2.1654573e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92132 ave 92132 max 92132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92132 Ave neighs/atom = 3838.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074513636 0.04213637 0.10923772) to (5.8949274 3.568078 6.9072359) with tilt (-2.2525523e-15 -7.9246431e-16 -1.6347958e-15) triclinic box = (0.074513636 0.042146941 0.10923772) to (5.8949274 3.5689732 6.9072359) with tilt (-2.2525523e-15 -7.9246431e-16 -1.6347958e-15) triclinic box = (0.074513636 0.042146941 0.10926513) to (5.8949274 3.5689732 6.9089687) with tilt (-2.2525523e-15 -7.9246431e-16 -1.6347958e-15) triclinic box = (0.074513636 0.042146941 0.10926513) to (5.8949274 3.5689732 6.9089687) with tilt (-2.2531174e-15 -7.9246431e-16 -1.6347958e-15) triclinic box = (0.074513636 0.042146941 0.10926513) to (5.8949274 3.5689732 6.9089687) with tilt (-2.2531174e-15 -7.9266312e-16 -1.6347958e-15) triclinic box = (0.074513636 0.042146941 0.10926513) to (5.8949274 3.5689732 6.9089687) with tilt (-2.2531174e-15 -7.9266312e-16 -1.6352059e-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) = 0.18914793 estimated absolute RMS force accuracy = 2.5292593e-05 estimated relative force accuracy = 1.7564734e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_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) 457 0.017590083 -4.6774901 2818.3423 914.43138 5361.5959 7.760937e-09 -0.40519031 -4.62373e-09 -4.6774901 2818.3423 914.43138 5361.5959 7.760937e-09 -0.40519031 -4.62373e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92100 ave 92100 max 92100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92100 Ave neighs/atom = 3837.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074532325 0.042146941 0.10926513) to (5.896406 3.5689732 6.9089687) with tilt (-2.2531174e-15 -7.9266312e-16 -1.6352059e-15) triclinic box = (0.074532325 0.042157512 0.10926513) to (5.896406 3.5698683 6.9089687) with tilt (-2.2531174e-15 -7.9266312e-16 -1.6352059e-15) triclinic box = (0.074532325 0.042157512 0.10929253) to (5.896406 3.5698683 6.9107016) with tilt (-2.2531174e-15 -7.9266312e-16 -1.6352059e-15) triclinic box = (0.074532325 0.042157512 0.10929253) to (5.896406 3.5698683 6.9107016) with tilt (-2.2536825e-15 -7.9266312e-16 -1.6352059e-15) triclinic box = (0.074532325 0.042157512 0.10929253) to (5.896406 3.5698683 6.9107016) with tilt (-2.2536825e-15 -7.9286193e-16 -1.6352059e-15) triclinic box = (0.074532325 0.042157512 0.10929253) to (5.896406 3.5698683 6.9107016) with tilt (-2.2536825e-15 -7.9286193e-16 -1.635616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914545 estimated absolute RMS force accuracy = 2.5286164e-05 estimated relative force accuracy = 1.7560269e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.016257703 -4.6774845 2016.6791 79.01743 4470.8223 5.3849682e-09 -0.33597922 3.3760458e-09 -4.6774845 2016.6791 79.01743 4470.8223 5.3849682e-09 -0.33597922 3.3760458e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92036 ave 92036 max 92036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92036 Ave neighs/atom = 3834.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074551014 0.042157512 0.10929253) to (5.8978845 3.5698683 6.9107016) with tilt (-2.2536825e-15 -7.9286193e-16 -1.635616e-15) triclinic box = (0.074551014 0.042168084 0.10929253) to (5.8978845 3.5707635 6.9107016) with tilt (-2.2536825e-15 -7.9286193e-16 -1.635616e-15) triclinic box = (0.074551014 0.042168084 0.10931994) to (5.8978845 3.5707635 6.9124345) with tilt (-2.2536825e-15 -7.9286193e-16 -1.635616e-15) triclinic box = (0.074551014 0.042168084 0.10931994) to (5.8978845 3.5707635 6.9124345) with tilt (-2.2542476e-15 -7.9286193e-16 -1.635616e-15) triclinic box = (0.074551014 0.042168084 0.10931994) to (5.8978845 3.5707635 6.9124345) with tilt (-2.2542476e-15 -7.9306074e-16 -1.635616e-15) triclinic box = (0.074551014 0.042168084 0.10931994) to (5.8978845 3.5707635 6.9124345) with tilt (-2.2542476e-15 -7.9306074e-16 -1.6360262e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914296 estimated absolute RMS force accuracy = 2.527974e-05 estimated relative force accuracy = 1.7555808e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.014913885 -4.6775024 1211.9354 -761.60438 3574.6743 -2.9085968e-09 -0.12733054 1.9725906e-09 -4.6775024 1211.9354 -761.60438 3574.6743 -2.9085968e-09 -0.12733054 1.9725906e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91932 ave 91932 max 91932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91932 Ave neighs/atom = 3830.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074569703 0.042168084 0.10931994) to (5.899363 3.5707635 6.9124345) with tilt (-2.2542476e-15 -7.9306074e-16 -1.6360262e-15) triclinic box = (0.074569703 0.042178655 0.10931994) to (5.899363 3.5716586 6.9124345) with tilt (-2.2542476e-15 -7.9306074e-16 -1.6360262e-15) triclinic box = (0.074569703 0.042178655 0.10934734) to (5.899363 3.5716586 6.9141674) with tilt (-2.2542476e-15 -7.9306074e-16 -1.6360262e-15) triclinic box = (0.074569703 0.042178655 0.10934734) to (5.899363 3.5716586 6.9141674) with tilt (-2.2548128e-15 -7.9306074e-16 -1.6360262e-15) triclinic box = (0.074569703 0.042178655 0.10934734) to (5.899363 3.5716586 6.9141674) with tilt (-2.2548128e-15 -7.9325955e-16 -1.6360262e-15) triclinic box = (0.074569703 0.042178655 0.10934734) to (5.899363 3.5716586 6.9141674) with tilt (-2.2548128e-15 -7.9325955e-16 -1.6364363e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914048 estimated absolute RMS force accuracy = 2.5273321e-05 estimated relative force accuracy = 1.755135e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.01357376 -4.677498 413.68467 -1592.796 2688.5314 3.1401945e-09 -0.29839649 -6.0772887e-10 -4.677498 413.68467 -1592.796 2688.5314 3.1401945e-09 -0.29839649 -6.0772887e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91860 ave 91860 max 91860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91860 Ave neighs/atom = 3827.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074588392 0.042178655 0.10934734) to (5.9008416 3.5716586 6.9141674) with tilt (-2.2548128e-15 -7.9325955e-16 -1.6364363e-15) triclinic box = (0.074588392 0.042189226 0.10934734) to (5.9008416 3.5725538 6.9141674) with tilt (-2.2548128e-15 -7.9325955e-16 -1.6364363e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2548128e-15 -7.9325955e-16 -1.6364363e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9325955e-16 -1.6364363e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6364363e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6368464e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913799 estimated absolute RMS force accuracy = 2.5266906e-05 estimated relative force accuracy = 1.7546895e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.012239305 -4.6775038 -381.87993 -2422.4974 1804.2752 1.1565582e-08 -0.062726039 4.8141567e-09 -4.6775038 -381.87993 -2422.4974 1804.2752 1.1565582e-08 -0.062726039 4.8141567e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074607081 0.042189226 0.10937475) to (5.9023201 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6368464e-15) triclinic box = (0.074607081 0.042199797 0.10937475) to (5.9023201 3.5734489 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6368464e-15) triclinic box = (0.074607081 0.042199797 0.10940216) to (5.9023201 3.5734489 6.9176331) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6368464e-15) triclinic box = (0.074607081 0.042199797 0.10940216) to (5.9023201 3.5734489 6.9176331) with tilt (-2.255943e-15 -7.9345836e-16 -1.6368464e-15) triclinic box = (0.074607081 0.042199797 0.10940216) to (5.9023201 3.5734489 6.9176331) with tilt (-2.255943e-15 -7.9365718e-16 -1.6368464e-15) triclinic box = (0.074607081 0.042199797 0.10940216) to (5.9023201 3.5734489 6.9176331) with tilt (-2.255943e-15 -7.9365718e-16 -1.6372566e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913551 estimated absolute RMS force accuracy = 2.5260497e-05 estimated relative force accuracy = 1.7542444e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.01090276 -4.6774995 -1174.2087 -3248.2307 922.70076 4.0457474e-09 -0.41020588 -1.6629347e-10 -4.6774995 -1174.2087 -3248.2307 922.70076 4.0457474e-09 -0.41020588 -1.6629347e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91684 ave 91684 max 91684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91684 Ave neighs/atom = 3820.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07462577 0.042199797 0.10940216) to (5.9037986 3.5734489 6.9176331) with tilt (-2.255943e-15 -7.9365718e-16 -1.6372566e-15) triclinic box = (0.07462577 0.042210368 0.10940216) to (5.9037986 3.5743441 6.9176331) with tilt (-2.255943e-15 -7.9365718e-16 -1.6372566e-15) triclinic box = (0.07462577 0.042210368 0.10942956) to (5.9037986 3.5743441 6.919366) with tilt (-2.255943e-15 -7.9365718e-16 -1.6372566e-15) triclinic box = (0.07462577 0.042210368 0.10942956) to (5.9037986 3.5743441 6.919366) with tilt (-2.2565081e-15 -7.9365718e-16 -1.6372566e-15) triclinic box = (0.07462577 0.042210368 0.10942956) to (5.9037986 3.5743441 6.919366) with tilt (-2.2565081e-15 -7.9385599e-16 -1.6372566e-15) triclinic box = (0.07462577 0.042210368 0.10942956) to (5.9037986 3.5743441 6.919366) with tilt (-2.2565081e-15 -7.9385599e-16 -1.6376667e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913302 estimated absolute RMS force accuracy = 2.5254092e-05 estimated relative force accuracy = 1.7537996e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0095591118 -4.6774867 -1966.4207 -4071.8968 43.651643 1.0414394e-08 -0.34140551 1.8372287e-10 -4.6774867 -1966.4207 -4071.8968 43.651643 1.0414394e-08 -0.34140551 1.8372287e-10 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07464446 0.042210368 0.10942956) to (5.9052772 3.5743441 6.919366) with tilt (-2.2565081e-15 -7.9385599e-16 -1.6376667e-15) triclinic box = (0.07464446 0.042220939 0.10942956) to (5.9052772 3.5752392 6.919366) with tilt (-2.2565081e-15 -7.9385599e-16 -1.6376667e-15) triclinic box = (0.07464446 0.042220939 0.10945697) to (5.9052772 3.5752392 6.9210989) with tilt (-2.2565081e-15 -7.9385599e-16 -1.6376667e-15) triclinic box = (0.07464446 0.042220939 0.10945697) to (5.9052772 3.5752392 6.9210989) with tilt (-2.2570732e-15 -7.9385599e-16 -1.6376667e-15) triclinic box = (0.07464446 0.042220939 0.10945697) to (5.9052772 3.5752392 6.9210989) with tilt (-2.2570732e-15 -7.940548e-16 -1.6376667e-15) triclinic box = (0.07464446 0.042220939 0.10945697) to (5.9052772 3.5752392 6.9210989) with tilt (-2.2570732e-15 -7.940548e-16 -1.6380768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913054 estimated absolute RMS force accuracy = 2.5247692e-05 estimated relative force accuracy = 1.7533551e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0082261421 -4.6774902 -2753.0379 -4895.1184 -832.86134 -1.1336975e-08 -0.074878212 4.0343819e-09 -4.6774902 -2753.0379 -4895.1184 -832.86134 -1.1336975e-08 -0.074878212 4.0343819e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074663149 0.042220939 0.10945697) to (5.9067557 3.5752392 6.9210989) with tilt (-2.2570732e-15 -7.940548e-16 -1.6380768e-15) triclinic box = (0.074663149 0.04223151 0.10945697) to (5.9067557 3.5761344 6.9210989) with tilt (-2.2570732e-15 -7.940548e-16 -1.6380768e-15) triclinic box = (0.074663149 0.04223151 0.10948437) to (5.9067557 3.5761344 6.9228317) with tilt (-2.2570732e-15 -7.940548e-16 -1.6380768e-15) triclinic box = (0.074663149 0.04223151 0.10948437) to (5.9067557 3.5761344 6.9228317) with tilt (-2.2576383e-15 -7.940548e-16 -1.6380768e-15) triclinic box = (0.074663149 0.04223151 0.10948437) to (5.9067557 3.5761344 6.9228317) with tilt (-2.2576383e-15 -7.9425361e-16 -1.6380768e-15) triclinic box = (0.074663149 0.04223151 0.10948437) to (5.9067557 3.5761344 6.9228317) with tilt (-2.2576383e-15 -7.9425361e-16 -1.638487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912806 estimated absolute RMS force accuracy = 2.5241296e-05 estimated relative force accuracy = 1.752911e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0068982154 -4.6774897 -3540.7283 -5711.484 -1704.9285 -8.2549247e-09 -0.35876642 1.0491285e-08 -4.6774897 -3540.7283 -5711.484 -1704.9285 -8.2549247e-09 -0.35876642 1.0491285e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91500 ave 91500 max 91500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91500 Ave neighs/atom = 3812.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074681838 0.04223151 0.10948437) to (5.9082343 3.5761344 6.9228317) with tilt (-2.2576383e-15 -7.9425361e-16 -1.638487e-15) triclinic box = (0.074681838 0.042242081 0.10948437) to (5.9082343 3.5770295 6.9228317) with tilt (-2.2576383e-15 -7.9425361e-16 -1.638487e-15) triclinic box = (0.074681838 0.042242081 0.10951178) to (5.9082343 3.5770295 6.9245646) with tilt (-2.2576383e-15 -7.9425361e-16 -1.638487e-15) triclinic box = (0.074681838 0.042242081 0.10951178) to (5.9082343 3.5770295 6.9245646) with tilt (-2.2582035e-15 -7.9425361e-16 -1.638487e-15) triclinic box = (0.074681838 0.042242081 0.10951178) to (5.9082343 3.5770295 6.9245646) with tilt (-2.2582035e-15 -7.9445242e-16 -1.638487e-15) triclinic box = (0.074681838 0.042242081 0.10951178) to (5.9082343 3.5770295 6.9245646) with tilt (-2.2582035e-15 -7.9445242e-16 -1.6388971e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912558 estimated absolute RMS force accuracy = 2.5234906e-05 estimated relative force accuracy = 1.7524672e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0056072415 -4.6774631 -4319.8288 -6526.2505 -2575.5311 -7.1864315e-09 -0.28551242 6.1618468e-09 -4.6774631 -4319.8288 -6526.2505 -2575.5311 -7.1864315e-09 -0.28551242 6.1618468e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91444 ave 91444 max 91444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91444 Ave neighs/atom = 3810.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074700527 0.042242081 0.10951178) to (5.9097128 3.5770295 6.9245646) with tilt (-2.2582035e-15 -7.9445242e-16 -1.6388971e-15) triclinic box = (0.074700527 0.042252652 0.10951178) to (5.9097128 3.5779247 6.9245646) with tilt (-2.2582035e-15 -7.9445242e-16 -1.6388971e-15) triclinic box = (0.074700527 0.042252652 0.10953918) to (5.9097128 3.5779247 6.9262975) with tilt (-2.2582035e-15 -7.9445242e-16 -1.6388971e-15) triclinic box = (0.074700527 0.042252652 0.10953918) to (5.9097128 3.5779247 6.9262975) with tilt (-2.2587686e-15 -7.9445242e-16 -1.6388971e-15) triclinic box = (0.074700527 0.042252652 0.10953918) to (5.9097128 3.5779247 6.9262975) with tilt (-2.2587686e-15 -7.9465124e-16 -1.6388971e-15) triclinic box = (0.074700527 0.042252652 0.10953918) to (5.9097128 3.5779247 6.9262975) with tilt (-2.2587686e-15 -7.9465124e-16 -1.6393072e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.522852e-05 estimated relative force accuracy = 1.7520237e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0045108335 -4.6774436 -5096.0709 -7340.0494 -3437.4887 -5.7443706e-09 -0.39711272 1.1943605e-08 -4.6774436 -5096.0709 -7340.0494 -3437.4887 -5.7443706e-09 -0.39711272 1.1943605e-08 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91292 ave 91292 max 91292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91292 Ave neighs/atom = 3803.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074719216 0.042252652 0.10953918) to (5.9111913 3.5779247 6.9262975) with tilt (-2.2587686e-15 -7.9465124e-16 -1.6393072e-15) triclinic box = (0.074719216 0.042263223 0.10953918) to (5.9111913 3.5788198 6.9262975) with tilt (-2.2587686e-15 -7.9465124e-16 -1.6393072e-15) triclinic box = (0.074719216 0.042263223 0.10956659) to (5.9111913 3.5788198 6.9280304) with tilt (-2.2587686e-15 -7.9465124e-16 -1.6393072e-15) triclinic box = (0.074719216 0.042263223 0.10956659) to (5.9111913 3.5788198 6.9280304) with tilt (-2.2593337e-15 -7.9465124e-16 -1.6393072e-15) triclinic box = (0.074719216 0.042263223 0.10956659) to (5.9111913 3.5788198 6.9280304) with tilt (-2.2593337e-15 -7.9485005e-16 -1.6393072e-15) triclinic box = (0.074719216 0.042263223 0.10956659) to (5.9111913 3.5788198 6.9280304) with tilt (-2.2593337e-15 -7.9485005e-16 -1.6397174e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222139e-05 estimated relative force accuracy = 1.7515806e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0033932999 -4.677451 -5878.1486 -8147.4783 -4305.8389 1.2293886e-08 -0.29216723 9.0358977e-10 -4.677451 -5878.1486 -8147.4783 -4305.8389 1.2293886e-08 -0.29216723 9.0358977e-10 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91204 ave 91204 max 91204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91204 Ave neighs/atom = 3800.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074737905 0.042263223 0.10956659) to (5.9126699 3.5788198 6.9280304) with tilt (-2.2593337e-15 -7.9485005e-16 -1.6397174e-15) triclinic box = (0.074737905 0.042273794 0.10956659) to (5.9126699 3.579715 6.9280304) with tilt (-2.2593337e-15 -7.9485005e-16 -1.6397174e-15) triclinic box = (0.074737905 0.042273794 0.10959399) to (5.9126699 3.579715 6.9297632) with tilt (-2.2593337e-15 -7.9485005e-16 -1.6397174e-15) triclinic box = (0.074737905 0.042273794 0.10959399) to (5.9126699 3.579715 6.9297632) with tilt (-2.2598988e-15 -7.9485005e-16 -1.6397174e-15) triclinic box = (0.074737905 0.042273794 0.10959399) to (5.9126699 3.579715 6.9297632) with tilt (-2.2598988e-15 -7.9504886e-16 -1.6397174e-15) triclinic box = (0.074737905 0.042273794 0.10959399) to (5.9126699 3.579715 6.9297632) with tilt (-2.2598988e-15 -7.9504886e-16 -1.6401275e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911814 estimated absolute RMS force accuracy = 2.5215763e-05 estimated relative force accuracy = 1.7511378e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0030550977 -4.677404 -6646.7944 -8950.8731 -5160.9496 1.0354617e-09 -0.32774932 5.5733019e-09 -4.677404 -6646.7944 -8950.8731 -5160.9496 1.0354617e-09 -0.32774932 5.5733019e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91144 ave 91144 max 91144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91144 Ave neighs/atom = 3797.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074756594 0.042273794 0.10959399) to (5.9141484 3.579715 6.9297632) with tilt (-2.2598988e-15 -7.9504886e-16 -1.6401275e-15) triclinic box = (0.074756594 0.042284366 0.10959399) to (5.9141484 3.5806101 6.9297632) with tilt (-2.2598988e-15 -7.9504886e-16 -1.6401275e-15) triclinic box = (0.074756594 0.042284366 0.1096214) to (5.9141484 3.5806101 6.9314961) with tilt (-2.2598988e-15 -7.9504886e-16 -1.6401275e-15) triclinic box = (0.074756594 0.042284366 0.1096214) to (5.9141484 3.5806101 6.9314961) with tilt (-2.2604639e-15 -7.9504886e-16 -1.6401275e-15) triclinic box = (0.074756594 0.042284366 0.1096214) to (5.9141484 3.5806101 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6401275e-15) triclinic box = (0.074756594 0.042284366 0.1096214) to (5.9141484 3.5806101 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911566 estimated absolute RMS force accuracy = 2.5209391e-05 estimated relative force accuracy = 1.7506953e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0030739094 -4.6773987 -7417.0842 -9758.8937 -6018.5304 1.345414e-09 -0.30350524 1.0646262e-08 -4.6773987 -7417.0842 -9758.8937 -6018.5304 1.345414e-09 -0.30350524 1.0646262e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91040 ave 91040 max 91040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91040 Ave neighs/atom = 3793.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074775284 0.042284366 0.1096214) to (5.9156269 3.5806101 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074775284 0.042294937 0.1096214) to (5.9156269 3.5815053 6.9314961) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074775284 0.042294937 0.1096488) to (5.9156269 3.5815053 6.933229) with tilt (-2.2604639e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074775284 0.042294937 0.1096488) to (5.9156269 3.5815053 6.933229) with tilt (-2.261029e-15 -7.9524767e-16 -1.6405376e-15) triclinic box = (0.074775284 0.042294937 0.1096488) to (5.9156269 3.5815053 6.933229) with tilt (-2.261029e-15 -7.9544648e-16 -1.6405376e-15) triclinic box = (0.074775284 0.042294937 0.1096488) to (5.9156269 3.5815053 6.933229) with tilt (-2.261029e-15 -7.9544648e-16 -1.6409478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911318 estimated absolute RMS force accuracy = 2.5203025e-05 estimated relative force accuracy = 1.7502532e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0031390621 -4.6773737 -8186.1467 -10555.291 -6874.7187 1.2340389e-08 -0.28564652 -9.0168397e-10 -4.6773737 -8186.1467 -10555.291 -6874.7187 1.2340389e-08 -0.28564652 -9.0168397e-10 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90952 ave 90952 max 90952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90952 Ave neighs/atom = 3789.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074793973 0.042294937 0.1096488) to (5.9171055 3.5815053 6.933229) with tilt (-2.261029e-15 -7.9544648e-16 -1.6409478e-15) triclinic box = (0.074793973 0.042305508 0.1096488) to (5.9171055 3.5824004 6.933229) with tilt (-2.261029e-15 -7.9544648e-16 -1.6409478e-15) triclinic box = (0.074793973 0.042305508 0.10967621) to (5.9171055 3.5824004 6.9349618) with tilt (-2.261029e-15 -7.9544648e-16 -1.6409478e-15) triclinic box = (0.074793973 0.042305508 0.10967621) to (5.9171055 3.5824004 6.9349618) with tilt (-2.2615942e-15 -7.9544648e-16 -1.6409478e-15) triclinic box = (0.074793973 0.042305508 0.10967621) to (5.9171055 3.5824004 6.9349618) with tilt (-2.2615942e-15 -7.956453e-16 -1.6409478e-15) triclinic box = (0.074793973 0.042305508 0.10967621) to (5.9171055 3.5824004 6.9349618) with tilt (-2.2615942e-15 -7.956453e-16 -1.6413579e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891107 estimated absolute RMS force accuracy = 2.5196663e-05 estimated relative force accuracy = 1.7498114e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.003206489 -4.6773435 -8950.2051 -11354.493 -7724.4219 1.0721728e-09 -0.24003511 1.6140631e-09 -4.6773435 -8950.2051 -11354.493 -7724.4219 1.0721728e-09 -0.24003511 1.6140631e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90860 ave 90860 max 90860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90860 Ave neighs/atom = 3785.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074812662 0.042305508 0.10967621) to (5.918584 3.5824004 6.9349618) with tilt (-2.2615942e-15 -7.956453e-16 -1.6413579e-15) triclinic box = (0.074812662 0.042316079 0.10967621) to (5.918584 3.5832956 6.9349618) with tilt (-2.2615942e-15 -7.956453e-16 -1.6413579e-15) triclinic box = (0.074812662 0.042316079 0.10970361) to (5.918584 3.5832956 6.9366947) with tilt (-2.2615942e-15 -7.956453e-16 -1.6413579e-15) triclinic box = (0.074812662 0.042316079 0.10970361) to (5.918584 3.5832956 6.9366947) with tilt (-2.2621593e-15 -7.956453e-16 -1.6413579e-15) triclinic box = (0.074812662 0.042316079 0.10970361) to (5.918584 3.5832956 6.9366947) with tilt (-2.2621593e-15 -7.9584411e-16 -1.6413579e-15) triclinic box = (0.074812662 0.042316079 0.10970361) to (5.918584 3.5832956 6.9366947) with tilt (-2.2621593e-15 -7.9584411e-16 -1.641768e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910823 estimated absolute RMS force accuracy = 2.5190305e-05 estimated relative force accuracy = 1.7493699e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0038712233 -4.6773241 -9713.8165 -12150.803 -8570.2024 8.8028245e-09 -0.29521623 3.2085611e-09 -4.6773241 -9713.8165 -12150.803 -8570.2024 8.8028245e-09 -0.29521623 3.2085611e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074831351 0.042316079 0.10970361) to (5.9200626 3.5832956 6.9366947) with tilt (-2.2621593e-15 -7.9584411e-16 -1.641768e-15) triclinic box = (0.074831351 0.04232665 0.10970361) to (5.9200626 3.5841907 6.9366947) with tilt (-2.2621593e-15 -7.9584411e-16 -1.641768e-15) triclinic box = (0.074831351 0.04232665 0.10973102) to (5.9200626 3.5841907 6.9384276) with tilt (-2.2621593e-15 -7.9584411e-16 -1.641768e-15) triclinic box = (0.074831351 0.04232665 0.10973102) to (5.9200626 3.5841907 6.9384276) with tilt (-2.2627244e-15 -7.9584411e-16 -1.641768e-15) triclinic box = (0.074831351 0.04232665 0.10973102) to (5.9200626 3.5841907 6.9384276) with tilt (-2.2627244e-15 -7.9604292e-16 -1.641768e-15) triclinic box = (0.074831351 0.04232665 0.10973102) to (5.9200626 3.5841907 6.9384276) with tilt (-2.2627244e-15 -7.9604292e-16 -1.6421782e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910575 estimated absolute RMS force accuracy = 2.5183953e-05 estimated relative force accuracy = 1.7489287e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0052028224 -4.6772855 -10470.501 -12941.155 -9417.3021 4.920912e-09 -0.17657225 5.0021239e-09 -4.6772855 -10470.501 -12941.155 -9417.3021 4.920912e-09 -0.17657225 5.0021239e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90652 ave 90652 max 90652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90652 Ave neighs/atom = 3777.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07485004 0.04232665 0.10973102) to (5.9215411 3.5841907 6.9384276) with tilt (-2.2627244e-15 -7.9604292e-16 -1.6421782e-15) triclinic box = (0.07485004 0.042337221 0.10973102) to (5.9215411 3.5850859 6.9384276) with tilt (-2.2627244e-15 -7.9604292e-16 -1.6421782e-15) triclinic box = (0.07485004 0.042337221 0.10975842) to (5.9215411 3.5850859 6.9401605) with tilt (-2.2627244e-15 -7.9604292e-16 -1.6421782e-15) triclinic box = (0.07485004 0.042337221 0.10975842) to (5.9215411 3.5850859 6.9401605) with tilt (-2.2632895e-15 -7.9604292e-16 -1.6421782e-15) triclinic box = (0.07485004 0.042337221 0.10975842) to (5.9215411 3.5850859 6.9401605) with tilt (-2.2632895e-15 -7.9624173e-16 -1.6421782e-15) triclinic box = (0.07485004 0.042337221 0.10975842) to (5.9215411 3.5850859 6.9401605) with tilt (-2.2632895e-15 -7.9624173e-16 -1.6425883e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910327 estimated absolute RMS force accuracy = 2.5177605e-05 estimated relative force accuracy = 1.7484879e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0065235436 -4.6772593 -11230.529 -13732.884 -10258.197 4.0044359e-09 -0.070651782 1.7495837e-09 -4.6772593 -11230.529 -13732.884 -10258.197 4.0044359e-09 -0.070651782 1.7495837e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90652 ave 90652 max 90652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90652 Ave neighs/atom = 3777.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074868729 0.042337221 0.10975842) to (5.9230196 3.5850859 6.9401605) with tilt (-2.2632895e-15 -7.9624173e-16 -1.6425883e-15) triclinic box = (0.074868729 0.042347792 0.10975842) to (5.9230196 3.585981 6.9401605) with tilt (-2.2632895e-15 -7.9624173e-16 -1.6425883e-15) triclinic box = (0.074868729 0.042347792 0.10978583) to (5.9230196 3.585981 6.9418933) with tilt (-2.2632895e-15 -7.9624173e-16 -1.6425883e-15) triclinic box = (0.074868729 0.042347792 0.10978583) to (5.9230196 3.585981 6.9418933) with tilt (-2.2638546e-15 -7.9624173e-16 -1.6425883e-15) triclinic box = (0.074868729 0.042347792 0.10978583) to (5.9230196 3.585981 6.9418933) with tilt (-2.2638546e-15 -7.9644054e-16 -1.6425883e-15) triclinic box = (0.074868729 0.042347792 0.10978583) to (5.9230196 3.585981 6.9418933) with tilt (-2.2638546e-15 -7.9644054e-16 -1.6429984e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891008 estimated absolute RMS force accuracy = 2.5171262e-05 estimated relative force accuracy = 1.7480474e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0078574531 -4.6772294 -11984.844 -14516.588 -11099.277 -4.9130303e-09 -0.30532852 2.870911e-09 -4.6772294 -11984.844 -14516.588 -11099.277 -4.9130303e-09 -0.30532852 2.870911e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90588 ave 90588 max 90588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90588 Ave neighs/atom = 3774.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074887419 0.042347792 0.10978583) to (5.9244982 3.585981 6.9418933) with tilt (-2.2638546e-15 -7.9644054e-16 -1.6429984e-15) triclinic box = (0.074887419 0.042358363 0.10978583) to (5.9244982 3.5868762 6.9418933) with tilt (-2.2638546e-15 -7.9644054e-16 -1.6429984e-15) triclinic box = (0.074887419 0.042358363 0.10981324) to (5.9244982 3.5868762 6.9436262) with tilt (-2.2638546e-15 -7.9644054e-16 -1.6429984e-15) triclinic box = (0.074887419 0.042358363 0.10981324) to (5.9244982 3.5868762 6.9436262) with tilt (-2.2644197e-15 -7.9644054e-16 -1.6429984e-15) triclinic box = (0.074887419 0.042358363 0.10981324) to (5.9244982 3.5868762 6.9436262) with tilt (-2.2644197e-15 -7.9663936e-16 -1.6429984e-15) triclinic box = (0.074887419 0.042358363 0.10981324) to (5.9244982 3.5868762 6.9436262) with tilt (-2.2644197e-15 -7.9663936e-16 -1.6434086e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909832 estimated absolute RMS force accuracy = 2.5164924e-05 estimated relative force accuracy = 1.7476072e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.0091772123 -4.6771869 -12732.607 -15300.579 -11933.858 -3.2999352e-09 -0.26712945 3.0114343e-09 -4.6771869 -12732.607 -15300.579 -11933.858 -3.2999352e-09 -0.26712945 3.0114343e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90516 ave 90516 max 90516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90516 Ave neighs/atom = 3771.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074906108 0.042358363 0.10981324) to (5.9259767 3.5868762 6.9436262) with tilt (-2.2644197e-15 -7.9663936e-16 -1.6434086e-15) triclinic box = (0.074906108 0.042368934 0.10981324) to (5.9259767 3.5877714 6.9436262) with tilt (-2.2644197e-15 -7.9663936e-16 -1.6434086e-15) triclinic box = (0.074906108 0.042368934 0.10984064) to (5.9259767 3.5877714 6.9453591) with tilt (-2.2644197e-15 -7.9663936e-16 -1.6434086e-15) triclinic box = (0.074906108 0.042368934 0.10984064) to (5.9259767 3.5877714 6.9453591) with tilt (-2.2649849e-15 -7.9663936e-16 -1.6434086e-15) triclinic box = (0.074906108 0.042368934 0.10984064) to (5.9259767 3.5877714 6.9453591) with tilt (-2.2649849e-15 -7.9683817e-16 -1.6434086e-15) triclinic box = (0.074906108 0.042368934 0.10984064) to (5.9259767 3.5877714 6.9453591) with tilt (-2.2649849e-15 -7.9683817e-16 -1.6438187e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909585 estimated absolute RMS force accuracy = 2.515859e-05 estimated relative force accuracy = 1.7471674e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.010505074 -4.6771504 -13483.786 -16082.079 -12767.715 3.1028807e-09 -0.171101 7.7617542e-10 -4.6771504 -13483.786 -16082.079 -12767.715 3.1028807e-09 -0.171101 7.7617542e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90396 ave 90396 max 90396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90396 Ave neighs/atom = 3766.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074924797 0.042368934 0.10984064) to (5.9274552 3.5877714 6.9453591) with tilt (-2.2649849e-15 -7.9683817e-16 -1.6438187e-15) triclinic box = (0.074924797 0.042379505 0.10984064) to (5.9274552 3.5886665 6.9453591) with tilt (-2.2649849e-15 -7.9683817e-16 -1.6438187e-15) triclinic box = (0.074924797 0.042379505 0.10986805) to (5.9274552 3.5886665 6.947092) with tilt (-2.2649849e-15 -7.9683817e-16 -1.6438187e-15) triclinic box = (0.074924797 0.042379505 0.10986805) to (5.9274552 3.5886665 6.947092) with tilt (-2.26555e-15 -7.9683817e-16 -1.6438187e-15) triclinic box = (0.074924797 0.042379505 0.10986805) to (5.9274552 3.5886665 6.947092) with tilt (-2.26555e-15 -7.9703698e-16 -1.6438187e-15) triclinic box = (0.074924797 0.042379505 0.10986805) to (5.9274552 3.5886665 6.947092) with tilt (-2.26555e-15 -7.9703698e-16 -1.6442289e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909338 estimated absolute RMS force accuracy = 2.5152262e-05 estimated relative force accuracy = 1.7467279e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.011830038 -4.6771194 -14229.799 -16860.232 -13598.769 6.9341178e-09 -0.32480359 -1.010609e-09 -4.6771194 -14229.799 -16860.232 -13598.769 6.9341178e-09 -0.32480359 -1.010609e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074943486 0.042379505 0.10986805) to (5.9289338 3.5886665 6.947092) with tilt (-2.26555e-15 -7.9703698e-16 -1.6442289e-15) triclinic box = (0.074943486 0.042390076 0.10986805) to (5.9289338 3.5895617 6.947092) with tilt (-2.26555e-15 -7.9703698e-16 -1.6442289e-15) triclinic box = (0.074943486 0.042390076 0.10989545) to (5.9289338 3.5895617 6.9488248) with tilt (-2.26555e-15 -7.9703698e-16 -1.6442289e-15) triclinic box = (0.074943486 0.042390076 0.10989545) to (5.9289338 3.5895617 6.9488248) with tilt (-2.2661151e-15 -7.9703698e-16 -1.6442289e-15) triclinic box = (0.074943486 0.042390076 0.10989545) to (5.9289338 3.5895617 6.9488248) with tilt (-2.2661151e-15 -7.9723579e-16 -1.6442289e-15) triclinic box = (0.074943486 0.042390076 0.10989545) to (5.9289338 3.5895617 6.9488248) with tilt (-2.2661151e-15 -7.9723579e-16 -1.644639e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890909 estimated absolute RMS force accuracy = 2.5145938e-05 estimated relative force accuracy = 1.7462887e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.013149486 -4.6770613 -14969.955 -17632.628 -14424.04 3.2864067e-09 -0.2278388 -5.2443266e-10 -4.6770613 -14969.955 -17632.628 -14424.04 3.2864067e-09 -0.2278388 -5.2443266e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90260 ave 90260 max 90260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90260 Ave neighs/atom = 3760.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074962175 0.042390076 0.10989545) to (5.9304123 3.5895617 6.9488248) with tilt (-2.2661151e-15 -7.9723579e-16 -1.644639e-15) triclinic box = (0.074962175 0.042400648 0.10989545) to (5.9304123 3.5904568 6.9488248) with tilt (-2.2661151e-15 -7.9723579e-16 -1.644639e-15) triclinic box = (0.074962175 0.042400648 0.10992286) to (5.9304123 3.5904568 6.9505577) with tilt (-2.2661151e-15 -7.9723579e-16 -1.644639e-15) triclinic box = (0.074962175 0.042400648 0.10992286) to (5.9304123 3.5904568 6.9505577) with tilt (-2.2666802e-15 -7.9723579e-16 -1.644639e-15) triclinic box = (0.074962175 0.042400648 0.10992286) to (5.9304123 3.5904568 6.9505577) with tilt (-2.2666802e-15 -7.974346e-16 -1.644639e-15) triclinic box = (0.074962175 0.042400648 0.10992286) to (5.9304123 3.5904568 6.9505577) with tilt (-2.2666802e-15 -7.974346e-16 -1.6450491e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18908843 estimated absolute RMS force accuracy = 2.5139618e-05 estimated relative force accuracy = 1.7458499e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.01447784 -4.6770184 -15712.357 -18403.793 -15248.018 3.0740287e-09 -0.37373286 4.8388634e-10 -4.6770184 -15712.357 -18403.793 -15248.018 3.0740287e-09 -0.37373286 4.8388634e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90204 ave 90204 max 90204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90204 Ave neighs/atom = 3758.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074980864 0.042400648 0.10992286) to (5.9318909 3.5904568 6.9505577) with tilt (-2.2666802e-15 -7.974346e-16 -1.6450491e-15) triclinic box = (0.074980864 0.042411219 0.10992286) to (5.9318909 3.591352 6.9505577) with tilt (-2.2666802e-15 -7.974346e-16 -1.6450491e-15) triclinic box = (0.074980864 0.042411219 0.10995026) to (5.9318909 3.591352 6.9522906) with tilt (-2.2666802e-15 -7.974346e-16 -1.6450491e-15) triclinic box = (0.074980864 0.042411219 0.10995026) to (5.9318909 3.591352 6.9522906) with tilt (-2.2672453e-15 -7.974346e-16 -1.6450491e-15) triclinic box = (0.074980864 0.042411219 0.10995026) to (5.9318909 3.591352 6.9522906) with tilt (-2.2672453e-15 -7.9763341e-16 -1.6450491e-15) triclinic box = (0.074980864 0.042411219 0.10995026) to (5.9318909 3.591352 6.9522906) with tilt (-2.2672453e-15 -7.9763341e-16 -1.6454593e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18908596 estimated absolute RMS force accuracy = 2.5133304e-05 estimated relative force accuracy = 1.7454113e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.015803875 -4.6769859 -16452.114 -19177.016 -16073.418 1.4966024e-09 -0.13314912 8.7501501e-09 -4.6769859 -16452.114 -19177.016 -16073.418 1.4966024e-09 -0.13314912 8.7501501e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90180 ave 90180 max 90180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90180 Ave neighs/atom = 3757.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074999553 0.042411219 0.10995026) to (5.9333694 3.591352 6.9522906) with tilt (-2.2672453e-15 -7.9763341e-16 -1.6454593e-15) triclinic box = (0.074999553 0.04242179 0.10995026) to (5.9333694 3.5922471 6.9522906) with tilt (-2.2672453e-15 -7.9763341e-16 -1.6454593e-15) triclinic box = (0.074999553 0.04242179 0.10997767) to (5.9333694 3.5922471 6.9540235) with tilt (-2.2672453e-15 -7.9763341e-16 -1.6454593e-15) triclinic box = (0.074999553 0.04242179 0.10997767) to (5.9333694 3.5922471 6.9540235) with tilt (-2.2678104e-15 -7.9763341e-16 -1.6454593e-15) triclinic box = (0.074999553 0.04242179 0.10997767) to (5.9333694 3.5922471 6.9540235) with tilt (-2.2678104e-15 -7.9783223e-16 -1.6454593e-15) triclinic box = (0.074999553 0.04242179 0.10997767) to (5.9333694 3.5922471 6.9540235) with tilt (-2.2678104e-15 -7.9783223e-16 -1.6458694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18908349 estimated absolute RMS force accuracy = 2.5126994e-05 estimated relative force accuracy = 1.7449731e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.017125275 -4.6769325 -17186.368 -19945.617 -16888.613 1.7194197e-09 -0.25574438 -6.6266129e-11 -4.6769325 -17186.368 -19945.617 -16888.613 1.7194197e-09 -0.25574438 -6.6266129e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90140 ave 90140 max 90140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90140 Ave neighs/atom = 3755.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075018243 0.04242179 0.10997767) to (5.9348479 3.5922471 6.9540235) with tilt (-2.2678104e-15 -7.9783223e-16 -1.6458694e-15) triclinic box = (0.075018243 0.042432361 0.10997767) to (5.9348479 3.5931423 6.9540235) with tilt (-2.2678104e-15 -7.9783223e-16 -1.6458694e-15) triclinic box = (0.075018243 0.042432361 0.11000507) to (5.9348479 3.5931423 6.9557563) with tilt (-2.2678104e-15 -7.9783223e-16 -1.6458694e-15) triclinic box = (0.075018243 0.042432361 0.11000507) to (5.9348479 3.5931423 6.9557563) with tilt (-2.2683755e-15 -7.9783223e-16 -1.6458694e-15) triclinic box = (0.075018243 0.042432361 0.11000507) to (5.9348479 3.5931423 6.9557563) with tilt (-2.2683755e-15 -7.9803104e-16 -1.6458694e-15) triclinic box = (0.075018243 0.042432361 0.11000507) to (5.9348479 3.5931423 6.9557563) with tilt (-2.2683755e-15 -7.9803104e-16 -1.6462795e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18908102 estimated absolute RMS force accuracy = 2.5120688e-05 estimated relative force accuracy = 1.7445353e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.018446795 -4.6768756 -17917.738 -20702.363 -17704.553 1.7755727e-09 -0.16124989 4.6503778e-09 -4.6768756 -17917.738 -20702.363 -17704.553 1.7755727e-09 -0.16124989 4.6503778e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90028 ave 90028 max 90028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90028 Ave neighs/atom = 3751.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075036932 0.042432361 0.11000507) to (5.9363265 3.5931423 6.9557563) with tilt (-2.2683755e-15 -7.9803104e-16 -1.6462795e-15) triclinic box = (0.075036932 0.042442932 0.11000507) to (5.9363265 3.5940374 6.9557563) with tilt (-2.2683755e-15 -7.9803104e-16 -1.6462795e-15) triclinic box = (0.075036932 0.042442932 0.11003248) to (5.9363265 3.5940374 6.9574892) with tilt (-2.2683755e-15 -7.9803104e-16 -1.6462795e-15) triclinic box = (0.075036932 0.042442932 0.11003248) to (5.9363265 3.5940374 6.9574892) with tilt (-2.2689407e-15 -7.9803104e-16 -1.6462795e-15) triclinic box = (0.075036932 0.042442932 0.11003248) to (5.9363265 3.5940374 6.9574892) with tilt (-2.2689407e-15 -7.9822985e-16 -1.6462795e-15) triclinic box = (0.075036932 0.042442932 0.11003248) to (5.9363265 3.5940374 6.9574892) with tilt (-2.2689407e-15 -7.9822985e-16 -1.6466897e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18907855 estimated absolute RMS force accuracy = 2.5114388e-05 estimated relative force accuracy = 1.7440977e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.019766507 -4.676827 -18648.469 -21467.423 -18520.028 -9.1267504e-09 -0.35713548 3.5600183e-09 -4.676827 -18648.469 -21467.423 -18520.028 -9.1267504e-09 -0.35713548 3.5600183e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89996 ave 89996 max 89996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89996 Ave neighs/atom = 3749.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075055621 0.042442932 0.11003248) to (5.937805 3.5940374 6.9574892) with tilt (-2.2689407e-15 -7.9822985e-16 -1.6466897e-15) triclinic box = (0.075055621 0.042453503 0.11003248) to (5.937805 3.5949326 6.9574892) with tilt (-2.2689407e-15 -7.9822985e-16 -1.6466897e-15) triclinic box = (0.075055621 0.042453503 0.11005988) to (5.937805 3.5949326 6.9592221) with tilt (-2.2689407e-15 -7.9822985e-16 -1.6466897e-15) triclinic box = (0.075055621 0.042453503 0.11005988) to (5.937805 3.5949326 6.9592221) with tilt (-2.2695058e-15 -7.9822985e-16 -1.6466897e-15) triclinic box = (0.075055621 0.042453503 0.11005988) to (5.937805 3.5949326 6.9592221) with tilt (-2.2695058e-15 -7.9842866e-16 -1.6466897e-15) triclinic box = (0.075055621 0.042453503 0.11005988) to (5.937805 3.5949326 6.9592221) with tilt (-2.2695058e-15 -7.9842866e-16 -1.6470998e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18907608 estimated absolute RMS force accuracy = 2.5108092e-05 estimated relative force accuracy = 1.7436605e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.021086563 -4.6767667 -19375.764 -22227.315 -19322.643 7.9218811e-09 -0.16643919 3.9241495e-09 -4.6767667 -19375.764 -22227.315 -19322.643 7.9218811e-09 -0.16643919 3.9241495e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89972 ave 89972 max 89972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89972 Ave neighs/atom = 3748.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07507431 0.042453503 0.11005988) to (5.9392835 3.5949326 6.9592221) with tilt (-2.2695058e-15 -7.9842866e-16 -1.6470998e-15) triclinic box = (0.07507431 0.042464074 0.11005988) to (5.9392835 3.5958277 6.9592221) with tilt (-2.2695058e-15 -7.9842866e-16 -1.6470998e-15) triclinic box = (0.07507431 0.042464074 0.11008729) to (5.9392835 3.5958277 6.960955) with tilt (-2.2695058e-15 -7.9842866e-16 -1.6470998e-15) triclinic box = (0.07507431 0.042464074 0.11008729) to (5.9392835 3.5958277 6.960955) with tilt (-2.2700709e-15 -7.9842866e-16 -1.6470998e-15) triclinic box = (0.07507431 0.042464074 0.11008729) to (5.9392835 3.5958277 6.960955) with tilt (-2.2700709e-15 -7.9862747e-16 -1.6470998e-15) triclinic box = (0.07507431 0.042464074 0.11008729) to (5.9392835 3.5958277 6.960955) with tilt (-2.2700709e-15 -7.9862747e-16 -1.6475099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18907361 estimated absolute RMS force accuracy = 2.5101801e-05 estimated relative force accuracy = 1.7432236e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.022408947 -4.6767235 -20099.819 -22979.828 -20138.746 -3.7817585e-09 -0.26736153 3.6546435e-09 -4.6767235 -20099.819 -22979.828 -20138.746 -3.7817585e-09 -0.26736153 3.6546435e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89924 ave 89924 max 89924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89924 Ave neighs/atom = 3746.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075092999 0.042464074 0.11008729) to (5.9407621 3.5958277 6.960955) with tilt (-2.2700709e-15 -7.9862747e-16 -1.6475099e-15) triclinic box = (0.075092999 0.042474645 0.11008729) to (5.9407621 3.5967229 6.960955) with tilt (-2.2700709e-15 -7.9862747e-16 -1.6475099e-15) triclinic box = (0.075092999 0.042474645 0.11011469) to (5.9407621 3.5967229 6.9626878) with tilt (-2.2700709e-15 -7.9862747e-16 -1.6475099e-15) triclinic box = (0.075092999 0.042474645 0.11011469) to (5.9407621 3.5967229 6.9626878) with tilt (-2.270636e-15 -7.9862747e-16 -1.6475099e-15) triclinic box = (0.075092999 0.042474645 0.11011469) to (5.9407621 3.5967229 6.9626878) with tilt (-2.270636e-15 -7.9882629e-16 -1.6475099e-15) triclinic box = (0.075092999 0.042474645 0.11011469) to (5.9407621 3.5967229 6.9626878) with tilt (-2.270636e-15 -7.9882629e-16 -1.6479201e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18907114 estimated absolute RMS force accuracy = 2.5095515e-05 estimated relative force accuracy = 1.742787e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.023720732 -4.6766427 -20822.363 -23731.362 -20939.255 2.5062804e-10 -0.38815703 3.1084195e-09 -4.6766427 -20822.363 -23731.362 -20939.255 2.5062804e-10 -0.38815703 3.1084195e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89912 ave 89912 max 89912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89912 Ave neighs/atom = 3746.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075111688 0.042474645 0.11011469) to (5.9422406 3.5967229 6.9626878) with tilt (-2.270636e-15 -7.9882629e-16 -1.6479201e-15) triclinic box = (0.075111688 0.042485216 0.11011469) to (5.9422406 3.597618 6.9626878) with tilt (-2.270636e-15 -7.9882629e-16 -1.6479201e-15) triclinic box = (0.075111688 0.042485216 0.1101421) to (5.9422406 3.597618 6.9644207) with tilt (-2.270636e-15 -7.9882629e-16 -1.6479201e-15) triclinic box = (0.075111688 0.042485216 0.1101421) to (5.9422406 3.597618 6.9644207) with tilt (-2.2712011e-15 -7.9882629e-16 -1.6479201e-15) triclinic box = (0.075111688 0.042485216 0.1101421) to (5.9422406 3.597618 6.9644207) with tilt (-2.2712011e-15 -7.990251e-16 -1.6479201e-15) triclinic box = (0.075111688 0.042485216 0.1101421) to (5.9422406 3.597618 6.9644207) with tilt (-2.2712011e-15 -7.990251e-16 -1.6483302e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18906867 estimated absolute RMS force accuracy = 2.5089233e-05 estimated relative force accuracy = 1.7423508e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.025045202 -4.6765981 -21542.009 -24485.779 -21740.079 -2.2904209e-09 -0.17589852 6.1451016e-09 -4.6765981 -21542.009 -24485.779 -21740.079 -2.2904209e-09 -0.17589852 6.1451016e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89852 ave 89852 max 89852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89852 Ave neighs/atom = 3743.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.075130377 0.042485216 0.1101421) to (5.9437191 3.597618 6.9644207) with tilt (-2.2712011e-15 -7.990251e-16 -1.6483302e-15) triclinic box = (0.075130377 0.042495787 0.1101421) to (5.9437191 3.5985132 6.9644207) with tilt (-2.2712011e-15 -7.990251e-16 -1.6483302e-15) triclinic box = (0.075130377 0.042495787 0.11016951) to (5.9437191 3.5985132 6.9661536) with tilt (-2.2712011e-15 -7.990251e-16 -1.6483302e-15) triclinic box = (0.075130377 0.042495787 0.11016951) to (5.9437191 3.5985132 6.9661536) with tilt (-2.2717662e-15 -7.990251e-16 -1.6483302e-15) triclinic box = (0.075130377 0.042495787 0.11016951) to (5.9437191 3.5985132 6.9661536) with tilt (-2.2717662e-15 -7.9922391e-16 -1.6483302e-15) triclinic box = (0.075130377 0.042495787 0.11016951) to (5.9437191 3.5985132 6.9661536) with tilt (-2.2717662e-15 -7.9922391e-16 -1.6487403e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890662 estimated absolute RMS force accuracy = 2.5082956e-05 estimated relative force accuracy = 1.7419149e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 457 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0.026362326 -4.6765274 -22256.951 -25230.743 -22539.532 1.5642874e-09 -0.29398282 1.020337e-08 -4.6765274 -22256.951 -25230.743 -22539.532 1.5642874e-09 -0.29398282 1.020337e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89820 ave 89820 max 89820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89820 Ave neighs/atom = 3742.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 333.36737640005350158 found at scale 0.99775000000000002576 at step number -9 Changing box ... triclinic box = (0.074588392 0.042495787 0.11016951) to (5.9008416 3.5985132 6.9661536) with tilt (-2.2717662e-15 -7.9922391e-16 -1.6487403e-15) triclinic box = (0.074588392 0.042189226 0.11016951) to (5.9008416 3.5725538 6.9661536) with tilt (-2.2717662e-15 -7.9922391e-16 -1.6487403e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2717662e-15 -7.9922391e-16 -1.6487403e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9922391e-16 -1.6487403e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6487403e-15) triclinic box = (0.074588392 0.042189226 0.10937475) to (5.9008416 3.5725538 6.9159002) with tilt (-2.2553779e-15 -7.9345836e-16 -1.6368464e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913799 estimated absolute RMS force accuracy = 2.5266906e-05 estimated relative force accuracy = 1.7546895e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 457 Per MPI rank memory allocation (min/avg/max) = 22.87 | 22.87 | 22.87 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 457 0 -4.6775038 -381.87993 -2422.4974 1804.2752 2.7675606e-09 -0.062726059 6.9058055e-09 -4.6775038 -381.87993 -2422.4974 1804.2752 2.7675606e-09 -0.062726059 6.9058055e-09 461 0 -4.6775056 -374.52518 -2391.331 1789.1506 8.7338149e-09 -0.27552595 7.7060528e-09 -4.6775056 -374.52518 -2391.331 1789.1506 8.7338149e-09 -0.27552595 7.7060528e-09 Loop time of 0.0780169 on 1 procs for 4 steps with 24 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 = -4.67750375865581 -4.67750564541269 -4.67750564541269 Force two-norm initial, final = 0.26583589 0.26280474 Force max component initial, final = 0.21168366 0.20896275 Final line search alpha, max atom move = 3.7387046e-06 7.8125e-07 Iterations, force evaluations = 4 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069815 | 0.069815 | 0.069815 | 0.0 | 89.49 Bond | 1.0788e-05 | 1.0788e-05 | 1.0788e-05 | 0.0 | 0.01 Kspace | 0.00011248 | 0.00011248 | 0.00011248 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035705 | 0.0035705 | 0.0035705 | 0.0 | 4.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.819e-06 | 4.819e-06 | 4.819e-06 | 0.0 | 0.01 Other | | 0.004504 | | | 5.77 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 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) = 0.18913802 estimated absolute RMS force accuracy = 2.5266978e-05 estimated relative force accuracy = 1.7546945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 461 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) = 20.62 | 20.62 | 20.62 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 461 0.012117382 -4.6775056 -377.08296 -2391.331 1784.5345 -7.7734622e-09 -0.44392102 4.7243924e-09 -4.6775056 -377.08296 -2391.331 1784.5345 -7.7734622e-09 -0.44392102 4.7243924e-09 539 0.0024894742 -4.6775217 -694.88526 -3093.9541 1533.9951 -3.2781415e-09 -0.17247414 -6.0237204e-09 -4.6775217 -694.88526 -3093.9541 1533.9951 -3.2781415e-09 -0.17247414 -6.0237204e-09 Loop time of 0.231468 on 1 procs for 78 steps with 24 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 = -4.6775056454076 -4.67752158831748 -4.67752166640432 Force two-norm initial, final = 0.035245839 0.00936518 Force max component initial, final = 0.012117382 0.0024894742 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 78 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21902 | 0.21902 | 0.21902 | 0.0 | 94.62 Bond | 2.4017e-05 | 2.4017e-05 | 2.4017e-05 | 0.0 | 0.01 Kspace | 0.00035374 | 0.00035374 | 0.00035374 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01123 | 0.01123 | 0.01123 | 0.0 | 4.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008358 | | | 0.36 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (0.074224781 0.042225081 0.10932334) to (5.871328 3.5725179 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.074224781 0.042013956 0.10932334) to (5.871328 3.5546553 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.074224781 0.042013956 0.10877672) to (5.871328 3.5546553 6.8813719) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.074224781 0.042013956 0.10877672) to (5.871328 3.5546553 6.8813719) with tilt (-2.3601097e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.074224781 0.042013956 0.10877672) to (5.871328 3.5546553 6.8813719) with tilt (-2.3601097e-15 -1.2407387e-08 -1.559522e-15) triclinic box = (0.074224781 0.042013956 0.10877672) to (5.871328 3.5546553 6.8813719) with tilt (-2.3601097e-15 -1.2407387e-08 -1.5517244e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891877 estimated absolute RMS force accuracy = 2.5395894e-05 estimated relative force accuracy = 1.7636472e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.027760234 -4.6770908 15701.5 14018.038 19805.294 1.1134586e-08 -0.46646656 4.5600857e-09 -4.6770908 15701.5 14018.038 19805.294 1.1134586e-08 -0.46646656 4.5600857e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074243431 0.042013956 0.10877672) to (5.8728032 3.5546553 6.8813719) with tilt (-2.3601097e-15 -1.2407387e-08 -1.5517244e-15) triclinic box = (0.074243431 0.042024512 0.10877672) to (5.8728032 3.5555484 6.8813719) with tilt (-2.3601097e-15 -1.2407387e-08 -1.5517244e-15) triclinic box = (0.074243431 0.042024512 0.10880405) to (5.8728032 3.5555484 6.8831009) with tilt (-2.3601097e-15 -1.2407387e-08 -1.5517244e-15) triclinic box = (0.074243431 0.042024512 0.10880405) to (5.8728032 3.5555484 6.8831009) with tilt (-2.3607027e-15 -1.2407387e-08 -1.5517244e-15) triclinic box = (0.074243431 0.042024512 0.10880405) to (5.8728032 3.5555484 6.8831009) with tilt (-2.3607027e-15 -1.2410504e-08 -1.5517244e-15) triclinic box = (0.074243431 0.042024512 0.10880405) to (5.8728032 3.5555484 6.8831009) with tilt (-2.3607027e-15 -1.2410504e-08 -1.5521143e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918521 estimated absolute RMS force accuracy = 2.5389402e-05 estimated relative force accuracy = 1.7631964e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.026416492 -4.6771522 14848.953 13130.886 18854.873 1.8009033e-09 -0.37115023 -7.3808698e-09 -4.6771522 14848.953 13130.886 18854.873 1.8009033e-09 -0.37115023 -7.3808698e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92940 ave 92940 max 92940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92940 Ave neighs/atom = 3872.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07426208 0.042024512 0.10880405) to (5.8742784 3.5555484 6.8831009) with tilt (-2.3607027e-15 -1.2410504e-08 -1.5521143e-15) triclinic box = (0.07426208 0.042035068 0.10880405) to (5.8742784 3.5564416 6.8831009) with tilt (-2.3607027e-15 -1.2410504e-08 -1.5521143e-15) triclinic box = (0.07426208 0.042035068 0.10883138) to (5.8742784 3.5564416 6.8848299) with tilt (-2.3607027e-15 -1.2410504e-08 -1.5521143e-15) triclinic box = (0.07426208 0.042035068 0.10883138) to (5.8742784 3.5564416 6.8848299) with tilt (-2.3612957e-15 -1.2410504e-08 -1.5521143e-15) triclinic box = (0.07426208 0.042035068 0.10883138) to (5.8742784 3.5564416 6.8848299) with tilt (-2.3612957e-15 -1.2413622e-08 -1.5521143e-15) triclinic box = (0.07426208 0.042035068 0.10883138) to (5.8742784 3.5564416 6.8848299) with tilt (-2.3612957e-15 -1.2413622e-08 -1.5525042e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918272 estimated absolute RMS force accuracy = 2.5382916e-05 estimated relative force accuracy = 1.7627459e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.025084185 -4.6771732 14007.405 12255.172 17925.093 2.2985179e-09 -0.43198024 6.0032974e-10 -4.6771732 14007.405 12255.172 17925.093 2.2985179e-09 -0.43198024 6.0032974e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92836 ave 92836 max 92836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92836 Ave neighs/atom = 3868.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07428073 0.042035068 0.10883138) to (5.8757537 3.5564416 6.8848299) with tilt (-2.3612957e-15 -1.2413622e-08 -1.5525042e-15) triclinic box = (0.07428073 0.042045624 0.10883138) to (5.8757537 3.5573347 6.8848299) with tilt (-2.3612957e-15 -1.2413622e-08 -1.5525042e-15) triclinic box = (0.07428073 0.042045624 0.10885871) to (5.8757537 3.5573347 6.8865589) with tilt (-2.3612957e-15 -1.2413622e-08 -1.5525042e-15) triclinic box = (0.07428073 0.042045624 0.10885871) to (5.8757537 3.5573347 6.8865589) with tilt (-2.3618887e-15 -1.2413622e-08 -1.5525042e-15) triclinic box = (0.07428073 0.042045624 0.10885871) to (5.8757537 3.5573347 6.8865589) with tilt (-2.3618887e-15 -1.2416739e-08 -1.5525042e-15) triclinic box = (0.07428073 0.042045624 0.10885871) to (5.8757537 3.5573347 6.8865589) with tilt (-2.3618887e-15 -1.2416739e-08 -1.5528941e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918024 estimated absolute RMS force accuracy = 2.5376434e-05 estimated relative force accuracy = 1.7622958e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.023745925 -4.6772074 13166.564 11377.057 16983.924 6.0260475e-10 -0.063674773 -2.2757583e-09 -4.6772074 13166.564 11377.057 16983.924 6.0260475e-10 -0.063674773 -2.2757583e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074299379 0.042045624 0.10885871) to (5.8772289 3.5573347 6.8865589) with tilt (-2.3618887e-15 -1.2416739e-08 -1.5528941e-15) triclinic box = (0.074299379 0.042056181 0.10885871) to (5.8772289 3.5582278 6.8865589) with tilt (-2.3618887e-15 -1.2416739e-08 -1.5528941e-15) triclinic box = (0.074299379 0.042056181 0.10888604) to (5.8772289 3.5582278 6.8882878) with tilt (-2.3618887e-15 -1.2416739e-08 -1.5528941e-15) triclinic box = (0.074299379 0.042056181 0.10888604) to (5.8772289 3.5582278 6.8882878) with tilt (-2.3624817e-15 -1.2416739e-08 -1.5528941e-15) triclinic box = (0.074299379 0.042056181 0.10888604) to (5.8772289 3.5582278 6.8882878) with tilt (-2.3624817e-15 -1.2419857e-08 -1.5528941e-15) triclinic box = (0.074299379 0.042056181 0.10888604) to (5.8772289 3.5582278 6.8882878) with tilt (-2.3624817e-15 -1.2419857e-08 -1.5532839e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917775 estimated absolute RMS force accuracy = 2.5369956e-05 estimated relative force accuracy = 1.761846e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.022410977 -4.6772658 12323.194 10498.86 16041.448 5.5653937e-09 -0.45023932 -4.4619806e-09 -4.6772658 12323.194 10498.86 16041.448 5.5653937e-09 -0.45023932 -4.4619806e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92756 ave 92756 max 92756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92756 Ave neighs/atom = 3864.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074318029 0.042056181 0.10888604) to (5.8787041 3.5582278 6.8882878) with tilt (-2.3624817e-15 -1.2419857e-08 -1.5532839e-15) triclinic box = (0.074318029 0.042066737 0.10888604) to (5.8787041 3.559121 6.8882878) with tilt (-2.3624817e-15 -1.2419857e-08 -1.5532839e-15) triclinic box = (0.074318029 0.042066737 0.10891337) to (5.8787041 3.559121 6.8900168) with tilt (-2.3624817e-15 -1.2419857e-08 -1.5532839e-15) triclinic box = (0.074318029 0.042066737 0.10891337) to (5.8787041 3.559121 6.8900168) with tilt (-2.3630747e-15 -1.2419857e-08 -1.5532839e-15) triclinic box = (0.074318029 0.042066737 0.10891337) to (5.8787041 3.559121 6.8900168) with tilt (-2.3630747e-15 -1.2422974e-08 -1.5532839e-15) triclinic box = (0.074318029 0.042066737 0.10891337) to (5.8787041 3.559121 6.8900168) with tilt (-2.3630747e-15 -1.2422974e-08 -1.5536738e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917526 estimated absolute RMS force accuracy = 2.5363484e-05 estimated relative force accuracy = 1.7613965e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.02106385 -4.6772859 11491.099 9628.0621 15121.792 -7.799285e-09 -0.24597623 1.7252213e-09 -4.6772859 11491.099 9628.0621 15121.792 -7.799285e-09 -0.24597623 1.7252213e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92692 ave 92692 max 92692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92692 Ave neighs/atom = 3862.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074336678 0.042066737 0.10891337) to (5.8801793 3.559121 6.8900168) with tilt (-2.3630747e-15 -1.2422974e-08 -1.5536738e-15) triclinic box = (0.074336678 0.042077293 0.10891337) to (5.8801793 3.5600141 6.8900168) with tilt (-2.3630747e-15 -1.2422974e-08 -1.5536738e-15) triclinic box = (0.074336678 0.042077293 0.1089407) to (5.8801793 3.5600141 6.8917458) with tilt (-2.3630747e-15 -1.2422974e-08 -1.5536738e-15) triclinic box = (0.074336678 0.042077293 0.1089407) to (5.8801793 3.5600141 6.8917458) with tilt (-2.3636677e-15 -1.2422974e-08 -1.5536738e-15) triclinic box = (0.074336678 0.042077293 0.1089407) to (5.8801793 3.5600141 6.8917458) with tilt (-2.3636677e-15 -1.2426091e-08 -1.5536738e-15) triclinic box = (0.074336678 0.042077293 0.1089407) to (5.8801793 3.5600141 6.8917458) with tilt (-2.3636677e-15 -1.2426091e-08 -1.5540637e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917277 estimated absolute RMS force accuracy = 2.5357017e-05 estimated relative force accuracy = 1.7609473e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.019738315 -4.6773082 10658.302 8760.535 14189.987 3.3864818e-09 -0.26542518 4.8333105e-09 -4.6773082 10658.302 8760.535 14189.987 3.3864818e-09 -0.26542518 4.8333105e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92592 ave 92592 max 92592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92592 Ave neighs/atom = 3858 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074355327 0.042077293 0.1089407) to (5.8816545 3.5600141 6.8917458) with tilt (-2.3636677e-15 -1.2426091e-08 -1.5540637e-15) triclinic box = (0.074355327 0.042087849 0.1089407) to (5.8816545 3.5609072 6.8917458) with tilt (-2.3636677e-15 -1.2426091e-08 -1.5540637e-15) triclinic box = (0.074355327 0.042087849 0.10896804) to (5.8816545 3.5609072 6.8934748) with tilt (-2.3636677e-15 -1.2426091e-08 -1.5540637e-15) triclinic box = (0.074355327 0.042087849 0.10896804) to (5.8816545 3.5609072 6.8934748) with tilt (-2.3642607e-15 -1.2426091e-08 -1.5540637e-15) triclinic box = (0.074355327 0.042087849 0.10896804) to (5.8816545 3.5609072 6.8934748) with tilt (-2.3642607e-15 -1.2429209e-08 -1.5540637e-15) triclinic box = (0.074355327 0.042087849 0.10896804) to (5.8816545 3.5609072 6.8934748) with tilt (-2.3642607e-15 -1.2429209e-08 -1.5544536e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917029 estimated absolute RMS force accuracy = 2.5350554e-05 estimated relative force accuracy = 1.7604985e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.018402052 -4.6773553 9827.6357 7892.7544 13263.034 -8.1619117e-09 -0.4423444 9.2768421e-11 -4.6773553 9827.6357 7892.7544 13263.034 -8.1619117e-09 -0.4423444 9.2768421e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074373977 0.042087849 0.10896804) to (5.8831297 3.5609072 6.8934748) with tilt (-2.3642607e-15 -1.2429209e-08 -1.5544536e-15) triclinic box = (0.074373977 0.042098406 0.10896804) to (5.8831297 3.5618004 6.8934748) with tilt (-2.3642607e-15 -1.2429209e-08 -1.5544536e-15) triclinic box = (0.074373977 0.042098406 0.10899537) to (5.8831297 3.5618004 6.8952038) with tilt (-2.3642607e-15 -1.2429209e-08 -1.5544536e-15) triclinic box = (0.074373977 0.042098406 0.10899537) to (5.8831297 3.5618004 6.8952038) with tilt (-2.3648537e-15 -1.2429209e-08 -1.5544536e-15) triclinic box = (0.074373977 0.042098406 0.10899537) to (5.8831297 3.5618004 6.8952038) with tilt (-2.3648537e-15 -1.2432326e-08 -1.5544536e-15) triclinic box = (0.074373977 0.042098406 0.10899537) to (5.8831297 3.5618004 6.8952038) with tilt (-2.3648537e-15 -1.2432326e-08 -1.5548435e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891678 estimated absolute RMS force accuracy = 2.5344096e-05 estimated relative force accuracy = 1.7600501e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.017055978 -4.6773736 9001.8249 7029.4867 12343.551 -1.201945e-09 -0.38403406 -3.5764536e-09 -4.6773736 9001.8249 7029.4867 12343.551 -1.201945e-09 -0.38403406 -3.5764536e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92540 ave 92540 max 92540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92540 Ave neighs/atom = 3855.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074392626 0.042098406 0.10899537) to (5.8846049 3.5618004 6.8952038) with tilt (-2.3648537e-15 -1.2432326e-08 -1.5548435e-15) triclinic box = (0.074392626 0.042108962 0.10899537) to (5.8846049 3.5626935 6.8952038) with tilt (-2.3648537e-15 -1.2432326e-08 -1.5548435e-15) triclinic box = (0.074392626 0.042108962 0.1090227) to (5.8846049 3.5626935 6.8969328) with tilt (-2.3648537e-15 -1.2432326e-08 -1.5548435e-15) triclinic box = (0.074392626 0.042108962 0.1090227) to (5.8846049 3.5626935 6.8969328) with tilt (-2.3654467e-15 -1.2432326e-08 -1.5548435e-15) triclinic box = (0.074392626 0.042108962 0.1090227) to (5.8846049 3.5626935 6.8969328) with tilt (-2.3654467e-15 -1.2435444e-08 -1.5548435e-15) triclinic box = (0.074392626 0.042108962 0.1090227) to (5.8846049 3.5626935 6.8969328) with tilt (-2.3654467e-15 -1.2435444e-08 -1.5552333e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916532 estimated absolute RMS force accuracy = 2.5337643e-05 estimated relative force accuracy = 1.7596019e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.015728266 -4.6773908 8176.0656 6171.7061 11427.662 6.2081466e-09 -0.41401958 -3.7624224e-09 -4.6773908 8176.0656 6171.7061 11427.662 6.2081466e-09 -0.41401958 -3.7624224e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92476 ave 92476 max 92476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92476 Ave neighs/atom = 3853.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074411276 0.042108962 0.1090227) to (5.8860801 3.5626935 6.8969328) with tilt (-2.3654467e-15 -1.2435444e-08 -1.5552333e-15) triclinic box = (0.074411276 0.042119518 0.1090227) to (5.8860801 3.5635866 6.8969328) with tilt (-2.3654467e-15 -1.2435444e-08 -1.5552333e-15) triclinic box = (0.074411276 0.042119518 0.10905003) to (5.8860801 3.5635866 6.8986618) with tilt (-2.3654467e-15 -1.2435444e-08 -1.5552333e-15) triclinic box = (0.074411276 0.042119518 0.10905003) to (5.8860801 3.5635866 6.8986618) with tilt (-2.3660396e-15 -1.2435444e-08 -1.5552333e-15) triclinic box = (0.074411276 0.042119518 0.10905003) to (5.8860801 3.5635866 6.8986618) with tilt (-2.3660396e-15 -1.2438561e-08 -1.5552333e-15) triclinic box = (0.074411276 0.042119518 0.10905003) to (5.8860801 3.5635866 6.8986618) with tilt (-2.3660396e-15 -1.2438561e-08 -1.5556232e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916283 estimated absolute RMS force accuracy = 2.5331195e-05 estimated relative force accuracy = 1.7591541e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.014401533 -4.6774234 7355.3514 5313.4193 10511.897 3.5769802e-10 -0.32880632 9.8706715e-09 -4.6774234 7355.3514 5313.4193 10511.897 3.5769802e-10 -0.32880632 9.8706715e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92436 ave 92436 max 92436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92436 Ave neighs/atom = 3851.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074429925 0.042119518 0.10905003) to (5.8875553 3.5635866 6.8986618) with tilt (-2.3660396e-15 -1.2438561e-08 -1.5556232e-15) triclinic box = (0.074429925 0.042130075 0.10905003) to (5.8875553 3.5644797 6.8986618) with tilt (-2.3660396e-15 -1.2438561e-08 -1.5556232e-15) triclinic box = (0.074429925 0.042130075 0.10907736) to (5.8875553 3.5644797 6.9003908) with tilt (-2.3660396e-15 -1.2438561e-08 -1.5556232e-15) triclinic box = (0.074429925 0.042130075 0.10907736) to (5.8875553 3.5644797 6.9003908) with tilt (-2.3666326e-15 -1.2438561e-08 -1.5556232e-15) triclinic box = (0.074429925 0.042130075 0.10907736) to (5.8875553 3.5644797 6.9003908) with tilt (-2.3666326e-15 -1.2441679e-08 -1.5556232e-15) triclinic box = (0.074429925 0.042130075 0.10907736) to (5.8875553 3.5644797 6.9003908) with tilt (-2.3666326e-15 -1.2441679e-08 -1.5560131e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916035 estimated absolute RMS force accuracy = 2.5324752e-05 estimated relative force accuracy = 1.7587067e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.01306673 -4.6774357 6538.8991 4460.6649 9600.0605 1.3029922e-08 -0.22546227 3.1906217e-09 -4.6774357 6538.8991 4460.6649 9600.0605 1.3029922e-08 -0.22546227 3.1906217e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92396 ave 92396 max 92396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92396 Ave neighs/atom = 3849.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074448575 0.042130075 0.10907736) to (5.8890305 3.5644797 6.9003908) with tilt (-2.3666326e-15 -1.2441679e-08 -1.5560131e-15) triclinic box = (0.074448575 0.042140631 0.10907736) to (5.8890305 3.5653729 6.9003908) with tilt (-2.3666326e-15 -1.2441679e-08 -1.5560131e-15) triclinic box = (0.074448575 0.042140631 0.10910469) to (5.8890305 3.5653729 6.9021197) with tilt (-2.3666326e-15 -1.2441679e-08 -1.5560131e-15) triclinic box = (0.074448575 0.042140631 0.10910469) to (5.8890305 3.5653729 6.9021197) with tilt (-2.3672256e-15 -1.2441679e-08 -1.5560131e-15) triclinic box = (0.074448575 0.042140631 0.10910469) to (5.8890305 3.5653729 6.9021197) with tilt (-2.3672256e-15 -1.2444796e-08 -1.5560131e-15) triclinic box = (0.074448575 0.042140631 0.10910469) to (5.8890305 3.5653729 6.9021197) with tilt (-2.3672256e-15 -1.2444796e-08 -1.556403e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915786 estimated absolute RMS force accuracy = 2.5318313e-05 estimated relative force accuracy = 1.7582596e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.011733794 -4.677456 5721.7252 3607.8457 8688.4259 1.049911e-09 -0.3735739 5.8699242e-09 -4.677456 5721.7252 3607.8457 8688.4259 1.049911e-09 -0.3735739 5.8699242e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074467224 0.042140631 0.10910469) to (5.8905057 3.5653729 6.9021197) with tilt (-2.3672256e-15 -1.2444796e-08 -1.556403e-15) triclinic box = (0.074467224 0.042151187 0.10910469) to (5.8905057 3.566266 6.9021197) with tilt (-2.3672256e-15 -1.2444796e-08 -1.556403e-15) triclinic box = (0.074467224 0.042151187 0.10913202) to (5.8905057 3.566266 6.9038487) with tilt (-2.3672256e-15 -1.2444796e-08 -1.556403e-15) triclinic box = (0.074467224 0.042151187 0.10913202) to (5.8905057 3.566266 6.9038487) with tilt (-2.3678186e-15 -1.2444796e-08 -1.556403e-15) triclinic box = (0.074467224 0.042151187 0.10913202) to (5.8905057 3.566266 6.9038487) with tilt (-2.3678186e-15 -1.2447913e-08 -1.556403e-15) triclinic box = (0.074467224 0.042151187 0.10913202) to (5.8905057 3.566266 6.9038487) with tilt (-2.3678186e-15 -1.2447913e-08 -1.5567929e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915538 estimated absolute RMS force accuracy = 2.531188e-05 estimated relative force accuracy = 1.7578128e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.010402725 -4.6774638 4912.514 2763.8383 7789.3316 9.3663751e-09 -0.1595017 3.7364016e-09 -4.6774638 4912.514 2763.8383 7789.3316 9.3663751e-09 -0.1595017 3.7364016e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92260 ave 92260 max 92260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92260 Ave neighs/atom = 3844.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074485874 0.042151187 0.10913202) to (5.8919809 3.566266 6.9038487) with tilt (-2.3678186e-15 -1.2447913e-08 -1.5567929e-15) triclinic box = (0.074485874 0.042161743 0.10913202) to (5.8919809 3.5671591 6.9038487) with tilt (-2.3678186e-15 -1.2447913e-08 -1.5567929e-15) triclinic box = (0.074485874 0.042161743 0.10915935) to (5.8919809 3.5671591 6.9055777) with tilt (-2.3678186e-15 -1.2447913e-08 -1.5567929e-15) triclinic box = (0.074485874 0.042161743 0.10915935) to (5.8919809 3.5671591 6.9055777) with tilt (-2.3684116e-15 -1.2447913e-08 -1.5567929e-15) triclinic box = (0.074485874 0.042161743 0.10915935) to (5.8919809 3.5671591 6.9055777) with tilt (-2.3684116e-15 -1.2451031e-08 -1.5567929e-15) triclinic box = (0.074485874 0.042161743 0.10915935) to (5.8919809 3.5671591 6.9055777) with tilt (-2.3684116e-15 -1.2451031e-08 -1.5571827e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891529 estimated absolute RMS force accuracy = 2.5305451e-05 estimated relative force accuracy = 1.7573663e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0090733519 -4.6774863 4101.9101 1916.4626 6885.109 -1.6663329e-08 -0.2841271 -3.0441044e-09 -4.6774863 4101.9101 1916.4626 6885.109 -1.6663329e-08 -0.2841271 -3.0441044e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074504523 0.042161743 0.10915935) to (5.8934562 3.5671591 6.9055777) with tilt (-2.3684116e-15 -1.2451031e-08 -1.5571827e-15) triclinic box = (0.074504523 0.0421723 0.10915935) to (5.8934562 3.5680523 6.9055777) with tilt (-2.3684116e-15 -1.2451031e-08 -1.5571827e-15) triclinic box = (0.074504523 0.0421723 0.10918668) to (5.8934562 3.5680523 6.9073067) with tilt (-2.3684116e-15 -1.2451031e-08 -1.5571827e-15) triclinic box = (0.074504523 0.0421723 0.10918668) to (5.8934562 3.5680523 6.9073067) with tilt (-2.3690046e-15 -1.2451031e-08 -1.5571827e-15) triclinic box = (0.074504523 0.0421723 0.10918668) to (5.8934562 3.5680523 6.9073067) with tilt (-2.3690046e-15 -1.2454148e-08 -1.5571827e-15) triclinic box = (0.074504523 0.0421723 0.10918668) to (5.8934562 3.5680523 6.9073067) with tilt (-2.3690046e-15 -1.2454148e-08 -1.5575726e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915042 estimated absolute RMS force accuracy = 2.5299027e-05 estimated relative force accuracy = 1.7569202e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0077482332 -4.6774859 3296.9298 1073.1748 5987.3308 3.032889e-09 -0.26816112 3.1785202e-09 -4.6774859 3296.9298 1073.1748 5987.3308 3.032889e-09 -0.26816112 3.1785202e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92124 ave 92124 max 92124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92124 Ave neighs/atom = 3838.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074523172 0.0421723 0.10918668) to (5.8949314 3.5680523 6.9073067) with tilt (-2.3690046e-15 -1.2454148e-08 -1.5575726e-15) triclinic box = (0.074523172 0.042182856 0.10918668) to (5.8949314 3.5689454 6.9073067) with tilt (-2.3690046e-15 -1.2454148e-08 -1.5575726e-15) triclinic box = (0.074523172 0.042182856 0.10921401) to (5.8949314 3.5689454 6.9090357) with tilt (-2.3690046e-15 -1.2454148e-08 -1.5575726e-15) triclinic box = (0.074523172 0.042182856 0.10921401) to (5.8949314 3.5689454 6.9090357) with tilt (-2.3695976e-15 -1.2454148e-08 -1.5575726e-15) triclinic box = (0.074523172 0.042182856 0.10921401) to (5.8949314 3.5689454 6.9090357) with tilt (-2.3695976e-15 -1.2457266e-08 -1.5575726e-15) triclinic box = (0.074523172 0.042182856 0.10921401) to (5.8949314 3.5689454 6.9090357) with tilt (-2.3695976e-15 -1.2457266e-08 -1.5579625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914794 estimated absolute RMS force accuracy = 2.5292607e-05 estimated relative force accuracy = 1.7564744e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0064777523 -4.6774984 2492.3221 236.22385 5088.9332 5.9020355e-09 -0.24702881 -2.6555212e-09 -4.6774984 2492.3221 236.22385 5088.9332 5.9020355e-09 -0.24702881 -2.6555212e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92092 ave 92092 max 92092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92092 Ave neighs/atom = 3837.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074541822 0.042182856 0.10921401) to (5.8964066 3.5689454 6.9090357) with tilt (-2.3695976e-15 -1.2457266e-08 -1.5579625e-15) triclinic box = (0.074541822 0.042193412 0.10921401) to (5.8964066 3.5698385 6.9090357) with tilt (-2.3695976e-15 -1.2457266e-08 -1.5579625e-15) triclinic box = (0.074541822 0.042193412 0.10924134) to (5.8964066 3.5698385 6.9107647) with tilt (-2.3695976e-15 -1.2457266e-08 -1.5579625e-15) triclinic box = (0.074541822 0.042193412 0.10924134) to (5.8964066 3.5698385 6.9107647) with tilt (-2.3701906e-15 -1.2457266e-08 -1.5579625e-15) triclinic box = (0.074541822 0.042193412 0.10924134) to (5.8964066 3.5698385 6.9107647) with tilt (-2.3701906e-15 -1.2460383e-08 -1.5579625e-15) triclinic box = (0.074541822 0.042193412 0.10924134) to (5.8964066 3.5698385 6.9107647) with tilt (-2.3701906e-15 -1.2460383e-08 -1.5583524e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914546 estimated absolute RMS force accuracy = 2.5286193e-05 estimated relative force accuracy = 1.7560289e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0053662608 -4.6775079 1691.8776 -600.17925 4195.2965 -2.1905962e-09 -0.31572641 3.5402482e-09 -4.6775079 1691.8776 -600.17925 4195.2965 -2.1905962e-09 -0.31572641 3.5402482e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074560471 0.042193412 0.10924134) to (5.8978818 3.5698385 6.9107647) with tilt (-2.3701906e-15 -1.2460383e-08 -1.5583524e-15) triclinic box = (0.074560471 0.042203968 0.10924134) to (5.8978818 3.5707316 6.9107647) with tilt (-2.3701906e-15 -1.2460383e-08 -1.5583524e-15) triclinic box = (0.074560471 0.042203968 0.10926867) to (5.8978818 3.5707316 6.9124937) with tilt (-2.3701906e-15 -1.2460383e-08 -1.5583524e-15) triclinic box = (0.074560471 0.042203968 0.10926867) to (5.8978818 3.5707316 6.9124937) with tilt (-2.3707836e-15 -1.2460383e-08 -1.5583524e-15) triclinic box = (0.074560471 0.042203968 0.10926867) to (5.8978818 3.5707316 6.9124937) with tilt (-2.3707836e-15 -1.2463501e-08 -1.5583524e-15) triclinic box = (0.074560471 0.042203968 0.10926867) to (5.8978818 3.5707316 6.9124937) with tilt (-2.3707836e-15 -1.2463501e-08 -1.5587423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914298 estimated absolute RMS force accuracy = 2.5279783e-05 estimated relative force accuracy = 1.7555838e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0042643086 -4.6775028 895.35882 -1434.5075 3310.7075 -7.9030655e-09 -0.3640647 1.8362676e-10 -4.6775028 895.35882 -1434.5075 3310.7075 -7.9030655e-09 -0.3640647 1.8362676e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91960 ave 91960 max 91960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91960 Ave neighs/atom = 3831.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074579121 0.042203968 0.10926867) to (5.899357 3.5707316 6.9124937) with tilt (-2.3707836e-15 -1.2463501e-08 -1.5587423e-15) triclinic box = (0.074579121 0.042214525 0.10926867) to (5.899357 3.5716248 6.9124937) with tilt (-2.3707836e-15 -1.2463501e-08 -1.5587423e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3707836e-15 -1.2463501e-08 -1.5587423e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2463501e-08 -1.5587423e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5587423e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5591321e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891405 estimated absolute RMS force accuracy = 2.5273378e-05 estimated relative force accuracy = 1.755139e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.003182633 -4.6775145 98.380452 -2263.3752 2418.9318 -4.4685648e-09 -0.2164903 4.4913898e-09 -4.6775145 98.380452 -2263.3752 2418.9318 -4.4685648e-09 -0.2164903 4.4913898e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91884 ave 91884 max 91884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91884 Ave neighs/atom = 3828.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459777 0.042214525 0.10929601) to (5.9008322 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5591321e-15) triclinic box = (0.07459777 0.042225081 0.10929601) to (5.9008322 3.5725179 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5591321e-15) triclinic box = (0.07459777 0.042225081 0.10932334) to (5.9008322 3.5725179 6.9159516) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5591321e-15) triclinic box = (0.07459777 0.042225081 0.10932334) to (5.9008322 3.5725179 6.9159516) with tilt (-2.3719696e-15 -1.2466618e-08 -1.5591321e-15) triclinic box = (0.07459777 0.042225081 0.10932334) to (5.9008322 3.5725179 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.5591321e-15) triclinic box = (0.07459777 0.042225081 0.10932334) to (5.9008322 3.5725179 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913802 estimated absolute RMS force accuracy = 2.5266978e-05 estimated relative force accuracy = 1.7546945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0024894755 -4.6775217 -694.88526 -3093.9541 1533.9951 1.5581322e-09 -0.17247416 -9.7628576e-10 -4.6775217 -694.88526 -3093.9541 1533.9951 1.5581322e-09 -0.17247416 -9.7628576e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91772 ave 91772 max 91772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91772 Ave neighs/atom = 3823.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07461642 0.042225081 0.10932334) to (5.9023074 3.5725179 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.07461642 0.042235637 0.10932334) to (5.9023074 3.573411 6.9159516) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.07461642 0.042235637 0.10935067) to (5.9023074 3.573411 6.9176806) with tilt (-2.3719696e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.07461642 0.042235637 0.10935067) to (5.9023074 3.573411 6.9176806) with tilt (-2.3725626e-15 -1.2469736e-08 -1.559522e-15) triclinic box = (0.07461642 0.042235637 0.10935067) to (5.9023074 3.573411 6.9176806) with tilt (-2.3725626e-15 -1.2472853e-08 -1.559522e-15) triclinic box = (0.07461642 0.042235637 0.10935067) to (5.9023074 3.573411 6.9176806) with tilt (-2.3725626e-15 -1.2472853e-08 -1.5599119e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913554 estimated absolute RMS force accuracy = 2.5260583e-05 estimated relative force accuracy = 1.7542504e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0024911599 -4.6774883 -1480.5311 -3911.7976 664.64109 7.3972619e-09 -0.22563461 1.9007688e-09 -4.6774883 -1480.5311 -3911.7976 664.64109 7.3972619e-09 -0.22563461 1.9007688e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91676 ave 91676 max 91676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91676 Ave neighs/atom = 3819.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074635069 0.042235637 0.10935067) to (5.9037826 3.573411 6.9176806) with tilt (-2.3725626e-15 -1.2472853e-08 -1.5599119e-15) triclinic box = (0.074635069 0.042246194 0.10935067) to (5.9037826 3.5743042 6.9176806) with tilt (-2.3725626e-15 -1.2472853e-08 -1.5599119e-15) triclinic box = (0.074635069 0.042246194 0.109378) to (5.9037826 3.5743042 6.9194096) with tilt (-2.3725626e-15 -1.2472853e-08 -1.5599119e-15) triclinic box = (0.074635069 0.042246194 0.109378) to (5.9037826 3.5743042 6.9194096) with tilt (-2.3731556e-15 -1.2472853e-08 -1.5599119e-15) triclinic box = (0.074635069 0.042246194 0.109378) to (5.9037826 3.5743042 6.9194096) with tilt (-2.3731556e-15 -1.247597e-08 -1.5599119e-15) triclinic box = (0.074635069 0.042246194 0.109378) to (5.9037826 3.5743042 6.9194096) with tilt (-2.3731556e-15 -1.247597e-08 -1.5603018e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913306 estimated absolute RMS force accuracy = 2.5254192e-05 estimated relative force accuracy = 1.7538066e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.002512542 -4.6775077 -2272.9109 -4737.7622 -222.29892 2.4460177e-09 -0.24946929 5.947202e-09 -4.6775077 -2272.9109 -4737.7622 -222.29892 2.4460177e-09 -0.24946929 5.947202e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074653719 0.042246194 0.109378) to (5.9052578 3.5743042 6.9194096) with tilt (-2.3731556e-15 -1.247597e-08 -1.5603018e-15) triclinic box = (0.074653719 0.04225675 0.109378) to (5.9052578 3.5751973 6.9194096) with tilt (-2.3731556e-15 -1.247597e-08 -1.5603018e-15) triclinic box = (0.074653719 0.04225675 0.10940533) to (5.9052578 3.5751973 6.9211386) with tilt (-2.3731556e-15 -1.247597e-08 -1.5603018e-15) triclinic box = (0.074653719 0.04225675 0.10940533) to (5.9052578 3.5751973 6.9211386) with tilt (-2.3737485e-15 -1.247597e-08 -1.5603018e-15) triclinic box = (0.074653719 0.04225675 0.10940533) to (5.9052578 3.5751973 6.9211386) with tilt (-2.3737485e-15 -1.2479088e-08 -1.5603018e-15) triclinic box = (0.074653719 0.04225675 0.10940533) to (5.9052578 3.5751973 6.9211386) with tilt (-2.3737485e-15 -1.2479088e-08 -1.5606917e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913059 estimated absolute RMS force accuracy = 2.5247807e-05 estimated relative force accuracy = 1.7533631e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0029394987 -4.6774906 -3051.4885 -5554.7311 -1095.2987 2.4395968e-09 -0.20377158 3.5699111e-09 -4.6774906 -3051.4885 -5554.7311 -1095.2987 2.4395968e-09 -0.20377158 3.5699111e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91596 ave 91596 max 91596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91596 Ave neighs/atom = 3816.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074672368 0.04225675 0.10940533) to (5.906733 3.5751973 6.9211386) with tilt (-2.3737485e-15 -1.2479088e-08 -1.5606917e-15) triclinic box = (0.074672368 0.042267306 0.10940533) to (5.906733 3.5760904 6.9211386) with tilt (-2.3737485e-15 -1.2479088e-08 -1.5606917e-15) triclinic box = (0.074672368 0.042267306 0.10943266) to (5.906733 3.5760904 6.9228676) with tilt (-2.3737485e-15 -1.2479088e-08 -1.5606917e-15) triclinic box = (0.074672368 0.042267306 0.10943266) to (5.906733 3.5760904 6.9228676) with tilt (-2.3743415e-15 -1.2479088e-08 -1.5606917e-15) triclinic box = (0.074672368 0.042267306 0.10943266) to (5.906733 3.5760904 6.9228676) with tilt (-2.3743415e-15 -1.2482205e-08 -1.5606917e-15) triclinic box = (0.074672368 0.042267306 0.10943266) to (5.906733 3.5760904 6.9228676) with tilt (-2.3743415e-15 -1.2482205e-08 -1.5610815e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912811 estimated absolute RMS force accuracy = 2.5241426e-05 estimated relative force accuracy = 1.75292e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0042611596 -4.6774815 -3834.7409 -6370.1362 -1961.6315 8.4454405e-09 -0.45176067 -2.6139688e-09 -4.6774815 -3834.7409 -6370.1362 -1961.6315 8.4454405e-09 -0.45176067 -2.6139688e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91524 ave 91524 max 91524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91524 Ave neighs/atom = 3813.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074691017 0.042267306 0.10943266) to (5.9082082 3.5760904 6.9228676) with tilt (-2.3743415e-15 -1.2482205e-08 -1.5610815e-15) triclinic box = (0.074691017 0.042277862 0.10943266) to (5.9082082 3.5769836 6.9228676) with tilt (-2.3743415e-15 -1.2482205e-08 -1.5610815e-15) triclinic box = (0.074691017 0.042277862 0.10945999) to (5.9082082 3.5769836 6.9245966) with tilt (-2.3743415e-15 -1.2482205e-08 -1.5610815e-15) triclinic box = (0.074691017 0.042277862 0.10945999) to (5.9082082 3.5769836 6.9245966) with tilt (-2.3749345e-15 -1.2482205e-08 -1.5610815e-15) triclinic box = (0.074691017 0.042277862 0.10945999) to (5.9082082 3.5769836 6.9245966) with tilt (-2.3749345e-15 -1.2485323e-08 -1.5610815e-15) triclinic box = (0.074691017 0.042277862 0.10945999) to (5.9082082 3.5769836 6.9245966) with tilt (-2.3749345e-15 -1.2485323e-08 -1.5614714e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912563 estimated absolute RMS force accuracy = 2.5235049e-05 estimated relative force accuracy = 1.7524772e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0055783835 -4.6774662 -4612.0599 -7180.3059 -2832.596 5.0883737e-09 -0.50294874 6.7187804e-09 -4.6774662 -4612.0599 -7180.3059 -2832.596 5.0883737e-09 -0.50294874 6.7187804e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91452 ave 91452 max 91452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91452 Ave neighs/atom = 3810.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074709667 0.042277862 0.10945999) to (5.9096834 3.5769836 6.9245966) with tilt (-2.3749345e-15 -1.2485323e-08 -1.5614714e-15) triclinic box = (0.074709667 0.042288419 0.10945999) to (5.9096834 3.5778767 6.9245966) with tilt (-2.3749345e-15 -1.2485323e-08 -1.5614714e-15) triclinic box = (0.074709667 0.042288419 0.10948732) to (5.9096834 3.5778767 6.9263256) with tilt (-2.3749345e-15 -1.2485323e-08 -1.5614714e-15) triclinic box = (0.074709667 0.042288419 0.10948732) to (5.9096834 3.5778767 6.9263256) with tilt (-2.3755275e-15 -1.2485323e-08 -1.5614714e-15) triclinic box = (0.074709667 0.042288419 0.10948732) to (5.9096834 3.5778767 6.9263256) with tilt (-2.3755275e-15 -1.248844e-08 -1.5614714e-15) triclinic box = (0.074709667 0.042288419 0.10948732) to (5.9096834 3.5778767 6.9263256) with tilt (-2.3755275e-15 -1.248844e-08 -1.5618613e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912316 estimated absolute RMS force accuracy = 2.5228678e-05 estimated relative force accuracy = 1.7520347e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.006898707 -4.6774551 -5386.1186 -7992.8076 -3696.7447 -1.1026257e-09 -0.21726058 1.4625453e-10 -4.6774551 -5386.1186 -7992.8076 -3696.7447 -1.1026257e-09 -0.21726058 1.4625453e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91292 ave 91292 max 91292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91292 Ave neighs/atom = 3803.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074728316 0.042288419 0.10948732) to (5.9111586 3.5778767 6.9263256) with tilt (-2.3755275e-15 -1.248844e-08 -1.5618613e-15) triclinic box = (0.074728316 0.042298975 0.10948732) to (5.9111586 3.5787698 6.9263256) with tilt (-2.3755275e-15 -1.248844e-08 -1.5618613e-15) triclinic box = (0.074728316 0.042298975 0.10951465) to (5.9111586 3.5787698 6.9280546) with tilt (-2.3755275e-15 -1.248844e-08 -1.5618613e-15) triclinic box = (0.074728316 0.042298975 0.10951465) to (5.9111586 3.5787698 6.9280546) with tilt (-2.3761205e-15 -1.248844e-08 -1.5618613e-15) triclinic box = (0.074728316 0.042298975 0.10951465) to (5.9111586 3.5787698 6.9280546) with tilt (-2.3761205e-15 -1.2491558e-08 -1.5618613e-15) triclinic box = (0.074728316 0.042298975 0.10951465) to (5.9111586 3.5787698 6.9280546) with tilt (-2.3761205e-15 -1.2491558e-08 -1.5622512e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912068 estimated absolute RMS force accuracy = 2.5222311e-05 estimated relative force accuracy = 1.7515926e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0082355819 -4.6774357 -6159.6996 -8797.2055 -4557.2084 6.158835e-09 -0.46443375 5.8342124e-09 -4.6774357 -6159.6996 -8797.2055 -4557.2084 6.158835e-09 -0.46443375 5.8342124e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91244 ave 91244 max 91244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91244 Ave neighs/atom = 3801.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074746966 0.042298975 0.10951465) to (5.9126339 3.5787698 6.9280546) with tilt (-2.3761205e-15 -1.2491558e-08 -1.5622512e-15) triclinic box = (0.074746966 0.042309531 0.10951465) to (5.9126339 3.5796629 6.9280546) with tilt (-2.3761205e-15 -1.2491558e-08 -1.5622512e-15) triclinic box = (0.074746966 0.042309531 0.10954198) to (5.9126339 3.5796629 6.9297836) with tilt (-2.3761205e-15 -1.2491558e-08 -1.5622512e-15) triclinic box = (0.074746966 0.042309531 0.10954198) to (5.9126339 3.5796629 6.9297836) with tilt (-2.3767135e-15 -1.2491558e-08 -1.5622512e-15) triclinic box = (0.074746966 0.042309531 0.10954198) to (5.9126339 3.5796629 6.9297836) with tilt (-2.3767135e-15 -1.2494675e-08 -1.5622512e-15) triclinic box = (0.074746966 0.042309531 0.10954198) to (5.9126339 3.5796629 6.9297836) with tilt (-2.3767135e-15 -1.2494675e-08 -1.5626411e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911821 estimated absolute RMS force accuracy = 2.5215949e-05 estimated relative force accuracy = 1.7511507e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.0095464341 -4.6774067 -6928.5045 -9600.1541 -5413.4961 -3.759322e-10 -0.35778363 -1.6046101e-09 -4.6774067 -6928.5045 -9600.1541 -5413.4961 -3.759322e-10 -0.35778363 -1.6046101e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074765615 0.042309531 0.10954198) to (5.9141091 3.5796629 6.9297836) with tilt (-2.3767135e-15 -1.2494675e-08 -1.5626411e-15) triclinic box = (0.074765615 0.042320087 0.10954198) to (5.9141091 3.5805561 6.9297836) with tilt (-2.3767135e-15 -1.2494675e-08 -1.5626411e-15) triclinic box = (0.074765615 0.042320087 0.10956931) to (5.9141091 3.5805561 6.9315125) with tilt (-2.3767135e-15 -1.2494675e-08 -1.5626411e-15) triclinic box = (0.074765615 0.042320087 0.10956931) to (5.9141091 3.5805561 6.9315125) with tilt (-2.3773065e-15 -1.2494675e-08 -1.5626411e-15) triclinic box = (0.074765615 0.042320087 0.10956931) to (5.9141091 3.5805561 6.9315125) with tilt (-2.3773065e-15 -1.2497792e-08 -1.5626411e-15) triclinic box = (0.074765615 0.042320087 0.10956931) to (5.9141091 3.5805561 6.9315125) with tilt (-2.3773065e-15 -1.2497792e-08 -1.5630309e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911574 estimated absolute RMS force accuracy = 2.5209592e-05 estimated relative force accuracy = 1.7507093e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.010866554 -4.6773967 -7695.2068 -10402.386 -6270.7146 -2.984843e-09 -0.19485964 1.1819177e-08 -4.6773967 -7695.2068 -10402.386 -6270.7146 -2.984843e-09 -0.19485964 1.1819177e-08 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91040 ave 91040 max 91040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91040 Ave neighs/atom = 3793.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074784265 0.042320087 0.10956931) to (5.9155843 3.5805561 6.9315125) with tilt (-2.3773065e-15 -1.2497792e-08 -1.5630309e-15) triclinic box = (0.074784265 0.042330644 0.10956931) to (5.9155843 3.5814492 6.9315125) with tilt (-2.3773065e-15 -1.2497792e-08 -1.5630309e-15) triclinic box = (0.074784265 0.042330644 0.10959664) to (5.9155843 3.5814492 6.9332415) with tilt (-2.3773065e-15 -1.2497792e-08 -1.5630309e-15) triclinic box = (0.074784265 0.042330644 0.10959664) to (5.9155843 3.5814492 6.9332415) with tilt (-2.3778995e-15 -1.2497792e-08 -1.5630309e-15) triclinic box = (0.074784265 0.042330644 0.10959664) to (5.9155843 3.5814492 6.9332415) with tilt (-2.3778995e-15 -1.250091e-08 -1.5630309e-15) triclinic box = (0.074784265 0.042330644 0.10959664) to (5.9155843 3.5814492 6.9332415) with tilt (-2.3778995e-15 -1.250091e-08 -1.5634208e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911326 estimated absolute RMS force accuracy = 2.5203239e-05 estimated relative force accuracy = 1.7502681e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.012190397 -4.677374 -8461.4605 -11199.564 -7124.7988 8.1916169e-09 -0.24008243 6.556696e-09 -4.677374 -8461.4605 -11199.564 -7124.7988 8.1916169e-09 -0.24008243 6.556696e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90960 ave 90960 max 90960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90960 Ave neighs/atom = 3790 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074802914 0.042330644 0.10959664) to (5.9170595 3.5814492 6.9332415) with tilt (-2.3778995e-15 -1.250091e-08 -1.5634208e-15) triclinic box = (0.074802914 0.0423412 0.10959664) to (5.9170595 3.5823423 6.9332415) with tilt (-2.3778995e-15 -1.250091e-08 -1.5634208e-15) triclinic box = (0.074802914 0.0423412 0.10962398) to (5.9170595 3.5823423 6.9349705) with tilt (-2.3778995e-15 -1.250091e-08 -1.5634208e-15) triclinic box = (0.074802914 0.0423412 0.10962398) to (5.9170595 3.5823423 6.9349705) with tilt (-2.3784925e-15 -1.250091e-08 -1.5634208e-15) triclinic box = (0.074802914 0.0423412 0.10962398) to (5.9170595 3.5823423 6.9349705) with tilt (-2.3784925e-15 -1.2504027e-08 -1.5634208e-15) triclinic box = (0.074802914 0.0423412 0.10962398) to (5.9170595 3.5823423 6.9349705) with tilt (-2.3784925e-15 -1.2504027e-08 -1.5638107e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911079 estimated absolute RMS force accuracy = 2.5196891e-05 estimated relative force accuracy = 1.7498273e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.013512368 -4.6773368 -9219.4521 -11994.975 -7971.6563 -4.4266777e-09 -0.39564782 4.2666101e-09 -4.6773368 -9219.4521 -11994.975 -7971.6563 -4.4266777e-09 -0.39564782 4.2666101e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074821564 0.0423412 0.10962398) to (5.9185347 3.5823423 6.9349705) with tilt (-2.3784925e-15 -1.2504027e-08 -1.5638107e-15) triclinic box = (0.074821564 0.042351756 0.10962398) to (5.9185347 3.5832355 6.9349705) with tilt (-2.3784925e-15 -1.2504027e-08 -1.5638107e-15) triclinic box = (0.074821564 0.042351756 0.10965131) to (5.9185347 3.5832355 6.9366995) with tilt (-2.3784925e-15 -1.2504027e-08 -1.5638107e-15) triclinic box = (0.074821564 0.042351756 0.10965131) to (5.9185347 3.5832355 6.9366995) with tilt (-2.3790855e-15 -1.2504027e-08 -1.5638107e-15) triclinic box = (0.074821564 0.042351756 0.10965131) to (5.9185347 3.5832355 6.9366995) with tilt (-2.3790855e-15 -1.2507145e-08 -1.5638107e-15) triclinic box = (0.074821564 0.042351756 0.10965131) to (5.9185347 3.5832355 6.9366995) with tilt (-2.3790855e-15 -1.2507145e-08 -1.5642006e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910832 estimated absolute RMS force accuracy = 2.5190548e-05 estimated relative force accuracy = 1.7493868e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.014831714 -4.6773175 -9979.8344 -12787.48 -8817.9568 5.8360646e-09 -0.25278353 7.4239223e-09 -4.6773175 -9979.8344 -12787.48 -8817.9568 5.8360646e-09 -0.25278353 7.4239223e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074840213 0.042351756 0.10965131) to (5.9200099 3.5832355 6.9366995) with tilt (-2.3790855e-15 -1.2507145e-08 -1.5642006e-15) triclinic box = (0.074840213 0.042362313 0.10965131) to (5.9200099 3.5841286 6.9366995) with tilt (-2.3790855e-15 -1.2507145e-08 -1.5642006e-15) triclinic box = (0.074840213 0.042362313 0.10967864) to (5.9200099 3.5841286 6.9384285) with tilt (-2.3790855e-15 -1.2507145e-08 -1.5642006e-15) triclinic box = (0.074840213 0.042362313 0.10967864) to (5.9200099 3.5841286 6.9384285) with tilt (-2.3796785e-15 -1.2507145e-08 -1.5642006e-15) triclinic box = (0.074840213 0.042362313 0.10967864) to (5.9200099 3.5841286 6.9384285) with tilt (-2.3796785e-15 -1.2510262e-08 -1.5642006e-15) triclinic box = (0.074840213 0.042362313 0.10967864) to (5.9200099 3.5841286 6.9384285) with tilt (-2.3796785e-15 -1.2510262e-08 -1.5645905e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910585 estimated absolute RMS force accuracy = 2.518421e-05 estimated relative force accuracy = 1.7489466e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.016141907 -4.6772905 -10735.712 -13575.982 -9663.0829 -3.7827745e-09 -0.34573704 4.7262544e-09 -4.6772905 -10735.712 -13575.982 -9663.0829 -3.7827745e-09 -0.34573704 4.7262544e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074858862 0.042362313 0.10967864) to (5.9214851 3.5841286 6.9384285) with tilt (-2.3796785e-15 -1.2510262e-08 -1.5645905e-15) triclinic box = (0.074858862 0.042372869 0.10967864) to (5.9214851 3.5850217 6.9384285) with tilt (-2.3796785e-15 -1.2510262e-08 -1.5645905e-15) triclinic box = (0.074858862 0.042372869 0.10970597) to (5.9214851 3.5850217 6.9401575) with tilt (-2.3796785e-15 -1.2510262e-08 -1.5645905e-15) triclinic box = (0.074858862 0.042372869 0.10970597) to (5.9214851 3.5850217 6.9401575) with tilt (-2.3802715e-15 -1.2510262e-08 -1.5645905e-15) triclinic box = (0.074858862 0.042372869 0.10970597) to (5.9214851 3.5850217 6.9401575) with tilt (-2.3802715e-15 -1.251338e-08 -1.5645905e-15) triclinic box = (0.074858862 0.042372869 0.10970597) to (5.9214851 3.5850217 6.9401575) with tilt (-2.3802715e-15 -1.251338e-08 -1.5649804e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910338 estimated absolute RMS force accuracy = 2.5177876e-05 estimated relative force accuracy = 1.7485067e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.017460631 -4.6772373 -11486.954 -14362.2 -10500.518 -2.3782833e-09 -0.44912402 1.0074908e-08 -4.6772373 -11486.954 -14362.2 -10500.518 -2.3782833e-09 -0.44912402 1.0074908e-08 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074877512 0.042372869 0.10970597) to (5.9229603 3.5850217 6.9401575) with tilt (-2.3802715e-15 -1.251338e-08 -1.5649804e-15) triclinic box = (0.074877512 0.042383425 0.10970597) to (5.9229603 3.5859148 6.9401575) with tilt (-2.3802715e-15 -1.251338e-08 -1.5649804e-15) triclinic box = (0.074877512 0.042383425 0.1097333) to (5.9229603 3.5859148 6.9418865) with tilt (-2.3802715e-15 -1.251338e-08 -1.5649804e-15) triclinic box = (0.074877512 0.042383425 0.1097333) to (5.9229603 3.5859148 6.9418865) with tilt (-2.3808645e-15 -1.251338e-08 -1.5649804e-15) triclinic box = (0.074877512 0.042383425 0.1097333) to (5.9229603 3.5859148 6.9418865) with tilt (-2.3808645e-15 -1.2516497e-08 -1.5649804e-15) triclinic box = (0.074877512 0.042383425 0.1097333) to (5.9229603 3.5859148 6.9418865) with tilt (-2.3808645e-15 -1.2516497e-08 -1.5653702e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910091 estimated absolute RMS force accuracy = 2.5171548e-05 estimated relative force accuracy = 1.7480672e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.018785492 -4.6772278 -12240.718 -15147.976 -11343.408 -1.5184998e-09 -0.27062093 5.1607473e-09 -4.6772278 -12240.718 -15147.976 -11343.408 -1.5184998e-09 -0.27062093 5.1607473e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90548 ave 90548 max 90548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90548 Ave neighs/atom = 3772.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074896161 0.042383425 0.1097333) to (5.9244355 3.5859148 6.9418865) with tilt (-2.3808645e-15 -1.2516497e-08 -1.5653702e-15) triclinic box = (0.074896161 0.042393981 0.1097333) to (5.9244355 3.586808 6.9418865) with tilt (-2.3808645e-15 -1.2516497e-08 -1.5653702e-15) triclinic box = (0.074896161 0.042393981 0.10976063) to (5.9244355 3.586808 6.9436155) with tilt (-2.3808645e-15 -1.2516497e-08 -1.5653702e-15) triclinic box = (0.074896161 0.042393981 0.10976063) to (5.9244355 3.586808 6.9436155) with tilt (-2.3814574e-15 -1.2516497e-08 -1.5653702e-15) triclinic box = (0.074896161 0.042393981 0.10976063) to (5.9244355 3.586808 6.9436155) with tilt (-2.3814574e-15 -1.2519614e-08 -1.5653702e-15) triclinic box = (0.074896161 0.042393981 0.10976063) to (5.9244355 3.586808 6.9436155) with tilt (-2.3814574e-15 -1.2519614e-08 -1.5657601e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909844 estimated absolute RMS force accuracy = 2.5165223e-05 estimated relative force accuracy = 1.747628e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.02008789 -4.6771827 -12985.225 -15928.514 -12175.201 -9.2129591e-10 -0.46459102 7.4856797e-09 -4.6771827 -12985.225 -15928.514 -12175.201 -9.2129591e-10 -0.46459102 7.4856797e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90524 ave 90524 max 90524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90524 Ave neighs/atom = 3771.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074914811 0.042393981 0.10976063) to (5.9259107 3.586808 6.9436155) with tilt (-2.3814574e-15 -1.2519614e-08 -1.5657601e-15) triclinic box = (0.074914811 0.042404538 0.10976063) to (5.9259107 3.5877011 6.9436155) with tilt (-2.3814574e-15 -1.2519614e-08 -1.5657601e-15) triclinic box = (0.074914811 0.042404538 0.10978796) to (5.9259107 3.5877011 6.9453444) with tilt (-2.3814574e-15 -1.2519614e-08 -1.5657601e-15) triclinic box = (0.074914811 0.042404538 0.10978796) to (5.9259107 3.5877011 6.9453444) with tilt (-2.3820504e-15 -1.2519614e-08 -1.5657601e-15) triclinic box = (0.074914811 0.042404538 0.10978796) to (5.9259107 3.5877011 6.9453444) with tilt (-2.3820504e-15 -1.2522732e-08 -1.5657601e-15) triclinic box = (0.074914811 0.042404538 0.10978796) to (5.9259107 3.5877011 6.9453444) with tilt (-2.3820504e-15 -1.2522732e-08 -1.56615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909597 estimated absolute RMS force accuracy = 2.5158904e-05 estimated relative force accuracy = 1.7471892e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.021404328 -4.6771294 -13730.543 -16704.988 -13003.743 -7.9521329e-09 -0.35110266 5.9923294e-09 -4.6771294 -13730.543 -16704.988 -13003.743 -7.9521329e-09 -0.35110266 5.9923294e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07493346 0.042404538 0.10978796) to (5.9273859 3.5877011 6.9453444) with tilt (-2.3820504e-15 -1.2522732e-08 -1.56615e-15) triclinic box = (0.07493346 0.042415094 0.10978796) to (5.9273859 3.5885942 6.9453444) with tilt (-2.3820504e-15 -1.2522732e-08 -1.56615e-15) triclinic box = (0.07493346 0.042415094 0.10981529) to (5.9273859 3.5885942 6.9470734) with tilt (-2.3820504e-15 -1.2522732e-08 -1.56615e-15) triclinic box = (0.07493346 0.042415094 0.10981529) to (5.9273859 3.5885942 6.9470734) with tilt (-2.3826434e-15 -1.2522732e-08 -1.56615e-15) triclinic box = (0.07493346 0.042415094 0.10981529) to (5.9273859 3.5885942 6.9470734) with tilt (-2.3826434e-15 -1.2525849e-08 -1.56615e-15) triclinic box = (0.07493346 0.042415094 0.10981529) to (5.9273859 3.5885942 6.9470734) with tilt (-2.3826434e-15 -1.2525849e-08 -1.5665399e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890935 estimated absolute RMS force accuracy = 2.5152589e-05 estimated relative force accuracy = 1.7467506e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.022729189 -4.6771151 -14476.318 -17483.262 -13840.832 5.6908565e-09 -0.13241112 5.2149276e-09 -4.6771151 -14476.318 -17483.262 -13840.832 5.6908565e-09 -0.13241112 5.2149276e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07495211 0.042415094 0.10981529) to (5.9288611 3.5885942 6.9470734) with tilt (-2.3826434e-15 -1.2525849e-08 -1.5665399e-15) triclinic box = (0.07495211 0.04242565 0.10981529) to (5.9288611 3.5894874 6.9470734) with tilt (-2.3826434e-15 -1.2525849e-08 -1.5665399e-15) triclinic box = (0.07495211 0.04242565 0.10984262) to (5.9288611 3.5894874 6.9488024) with tilt (-2.3826434e-15 -1.2525849e-08 -1.5665399e-15) triclinic box = (0.07495211 0.04242565 0.10984262) to (5.9288611 3.5894874 6.9488024) with tilt (-2.3832364e-15 -1.2525849e-08 -1.5665399e-15) triclinic box = (0.07495211 0.04242565 0.10984262) to (5.9288611 3.5894874 6.9488024) with tilt (-2.3832364e-15 -1.2528967e-08 -1.5665399e-15) triclinic box = (0.07495211 0.04242565 0.10984262) to (5.9288611 3.5894874 6.9488024) with tilt (-2.3832364e-15 -1.2528967e-08 -1.5669298e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909104 estimated absolute RMS force accuracy = 2.5146279e-05 estimated relative force accuracy = 1.7463124e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.024041263 -4.6770531 -15212.434 -18254.931 -14662.68 -4.1895155e-09 -0.23505027 9.8299817e-10 -4.6770531 -15212.434 -18254.931 -14662.68 -4.1895155e-09 -0.23505027 9.8299817e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90260 ave 90260 max 90260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90260 Ave neighs/atom = 3760.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074970759 0.04242565 0.10984262) to (5.9303364 3.5894874 6.9488024) with tilt (-2.3832364e-15 -1.2528967e-08 -1.5669298e-15) triclinic box = (0.074970759 0.042436206 0.10984262) to (5.9303364 3.5903805 6.9488024) with tilt (-2.3832364e-15 -1.2528967e-08 -1.5669298e-15) triclinic box = (0.074970759 0.042436206 0.10986995) to (5.9303364 3.5903805 6.9505314) with tilt (-2.3832364e-15 -1.2528967e-08 -1.5669298e-15) triclinic box = (0.074970759 0.042436206 0.10986995) to (5.9303364 3.5903805 6.9505314) with tilt (-2.3838294e-15 -1.2528967e-08 -1.5669298e-15) triclinic box = (0.074970759 0.042436206 0.10986995) to (5.9303364 3.5903805 6.9505314) with tilt (-2.3838294e-15 -1.2532084e-08 -1.5669298e-15) triclinic box = (0.074970759 0.042436206 0.10986995) to (5.9303364 3.5903805 6.9505314) with tilt (-2.3838294e-15 -1.2532084e-08 -1.5673196e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18908857 estimated absolute RMS force accuracy = 2.5139974e-05 estimated relative force accuracy = 1.7458745e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 539 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 539 0.025350336 -4.6770127 -15952.229 -19024.489 -15480.763 -1.5458563e-09 -0.41547558 1.1562946e-08 -4.6770127 -15952.229 -19024.489 -15480.763 -1.5458563e-09 -0.41547558 1.1562946e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90212 ave 90212 max 90212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90212 Ave neighs/atom = 3758.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 84.645681406870806995 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (0.074579121 0.042436206 0.10986995) to (5.899357 3.5903805 6.9505314) with tilt (-2.3838294e-15 -1.2532084e-08 -1.5673196e-15) triclinic box = (0.074579121 0.042214525 0.10986995) to (5.899357 3.5716248 6.9505314) with tilt (-2.3838294e-15 -1.2532084e-08 -1.5673196e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3838294e-15 -1.2532084e-08 -1.5673196e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2532084e-08 -1.5673196e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5673196e-15) triclinic box = (0.074579121 0.042214525 0.10929601) to (5.899357 3.5716248 6.9142227) with tilt (-2.3713766e-15 -1.2466618e-08 -1.5591321e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891405 estimated absolute RMS force accuracy = 2.5273378e-05 estimated relative force accuracy = 1.755139e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 539 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 539 0 -4.6775145 98.380452 -2263.3752 2418.9318 -4.7909813e-10 -0.2164903 9.4797348e-09 -4.6775145 98.380452 -2263.3752 2418.9318 -4.7909813e-10 -0.2164903 9.4797348e-09 543 0 -4.6775234 54.297473 -2029.1274 2120.5798 -1.0727771e-08 -0.47308123 1.0749508e-08 -4.6775234 54.297473 -2029.1274 2120.5798 -1.0727771e-08 -0.47308123 1.0749508e-08 Loop time of 0.0560062 on 1 procs for 4 steps with 24 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 = -4.6775144582009 -4.67752344937636 -4.67752344937636 Force two-norm initial, final = 0.28932133 0.256259 Force max component initial, final = 0.21113162 0.18504687 Final line search alpha, max atom move = 4.2219034e-06 7.8125e-07 Iterations, force evaluations = 4 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050219 | 0.050219 | 0.050219 | 0.0 | 89.67 Bond | 8.058e-06 | 8.058e-06 | 8.058e-06 | 0.0 | 0.01 Kspace | 7.9669e-05 | 7.9669e-05 | 7.9669e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025325 | 0.0025325 | 0.0025325 | 0.0 | 4.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.579e-06 | 3.579e-06 | 3.579e-06 | 0.0 | 0.01 Other | | 0.003163 | | | 5.65 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91884 ave 91884 max 91884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91884 Ave neighs/atom = 3828.5 Ave special neighs/atom = 1 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) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 543 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) = 20.64 | 20.64 | 20.64 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 543 0.0055341885 -4.6775234 53.740555 -2029.1274 2119.6612 1.7124019e-08 -0.51263186 9.4092901e-09 -4.6775234 53.740555 -2029.1274 2119.6612 1.7124019e-08 -0.51263186 9.4092901e-09 564 0.0027231261 -4.6775223 45.906772 -2074.2836 2144.3803 -1.1179881e-08 0.047927614 4.4675561e-09 -4.6775223 45.906772 -2074.2836 2144.3803 -1.1179881e-08 0.047927614 4.4675561e-09 Loop time of 0.066741 on 1 procs for 21 steps with 24 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 = -4.67752344937869 -4.67752291610855 -4.6775223211618 Force two-norm initial, final = 0.021720547 0.0099909809 Force max component initial, final = 0.0055341885 0.0027231261 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063064 | 0.063064 | 0.063064 | 0.0 | 94.49 Bond | 6.95e-06 | 6.95e-06 | 6.95e-06 | 0.0 | 0.01 Kspace | 9.6089e-05 | 9.6089e-05 | 9.6089e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032916 | 0.0032916 | 0.0032916 | 0.0 | 4.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002818 | | | 0.42 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (0.07418498 0.042549722 0.1086102) to (5.8698814 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.1086102) to (5.8698814 3.5534331 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402195e-05 estimated relative force accuracy = 1.7640848e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.028376721 -4.6770444 16495.68 15098.382 20465.166 -1.4676788e-08 0.18956741 1.30336e-08 -4.6770444 16495.68 15098.382 20465.166 -1.4676788e-08 0.18956741 1.30336e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074203619 0.042336973 0.10806715) to (5.8713563 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.10806715) to (5.8713563 3.554326 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.53957e-05 estimated relative force accuracy = 1.7636338e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.027032639 -4.6771061 15642.987 14207.353 19513.582 -4.4737258e-09 0.15552068 3.419769e-09 -4.6771061 15642.987 14207.353 19513.582 -4.4737258e-09 0.15552068 3.419769e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92988 ave 92988 max 92988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92988 Ave neighs/atom = 3874.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074222259 0.042347611 0.1080943) to (5.8728311 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.1080943) to (5.8728311 3.5552188 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.538921e-05 estimated relative force accuracy = 1.7631831e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.025698173 -4.6771489 14792.452 13323.023 18570.756 1.4876025e-09 -0.071349629 6.2809669e-09 -4.6771489 14792.452 13323.023 18570.756 1.4876025e-09 -0.071349629 6.2809669e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074240898 0.042358248 0.10812145) to (5.874306 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.10812145) to (5.874306 3.5561116 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382725e-05 estimated relative force accuracy = 1.7627327e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.024366739 -4.677175 13954.709 12444.61 17639.388 -2.7034307e-09 0.10587465 6.3393395e-09 -4.677175 13954.709 12444.61 17639.388 -2.7034307e-09 0.10587465 6.3393395e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074259538 0.042368886 0.1081486) to (5.8757808 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.1081486) to (5.8757808 3.5570044 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376245e-05 estimated relative force accuracy = 1.7622827e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.023024278 -4.6772271 13108.903 11565.719 16693.145 -1.1882989e-08 0.20889095 8.9475961e-09 -4.6772271 13108.903 11565.719 16693.145 -1.1882989e-08 0.20889095 8.9475961e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074278177 0.042379523 0.10817576) to (5.8772557 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10817576) to (5.8772557 3.5578972 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917768 estimated absolute RMS force accuracy = 2.536977e-05 estimated relative force accuracy = 1.761833e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.021687265 -4.6772631 12270.097 10690.187 15763.705 -1.6349384e-08 0.13161626 6.946831e-09 -4.6772631 12270.097 10690.187 15763.705 -1.6349384e-08 0.13161626 6.946831e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92748 ave 92748 max 92748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92748 Ave neighs/atom = 3864.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074296816 0.042390161 0.10820291) to (5.8787305 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10820291) to (5.8787305 3.5587901 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363299e-05 estimated relative force accuracy = 1.7613836e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.020350566 -4.6772892 11436.847 9817.589 14836.498 -1.202312e-08 0.11222935 1.4866673e-09 -4.6772892 11436.847 9817.589 14836.498 -1.202312e-08 0.11222935 1.4866673e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074315456 0.042400798 0.10823006) to (5.8802054 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10823006) to (5.8802054 3.5596829 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356833e-05 estimated relative force accuracy = 1.7609346e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.01902324 -4.6773251 10600.709 8950.9054 13903.02 -1.6997923e-08 0.099325712 7.5508734e-09 -4.6773251 10600.709 8950.9054 13903.02 -1.6997923e-08 0.099325712 7.5508734e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074334095 0.042411435 0.10825721) to (5.8816802 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10825721) to (5.8816802 3.5605757 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917022 estimated absolute RMS force accuracy = 2.5350372e-05 estimated relative force accuracy = 1.7604859e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.017686317 -4.6773498 9775.8239 8083.1087 12984.635 -1.3929666e-09 -0.020678004 1.0037561e-08 -4.6773498 9775.8239 8083.1087 12984.635 -1.3929666e-09 -0.020678004 1.0037561e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074352735 0.042422073 0.10828437) to (5.883155 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10828437) to (5.883155 3.5614685 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343916e-05 estimated relative force accuracy = 1.7600376e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.01634615 -4.6773812 8946.2968 7217.6692 12062.611 1.5275034e-08 0.065424396 1.536052e-08 -4.6773812 8946.2968 7217.6692 12062.611 1.5275034e-08 0.065424396 1.536052e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92532 ave 92532 max 92532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92532 Ave neighs/atom = 3855.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074371374 0.04243271 0.10831152) to (5.8846299 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10831152) to (5.8846299 3.5623614 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.5337465e-05 estimated relative force accuracy = 1.7595896e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.015023472 -4.6774038 8120.8593 6360.4952 11145.253 -7.2656438e-09 0.03396873 1.5077089e-08 -4.6774038 8120.8593 6360.4952 11145.253 -7.2656438e-09 0.03396873 1.5077089e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92468 ave 92468 max 92468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92468 Ave neighs/atom = 3852.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074390014 0.042443348 0.10833867) to (5.8861047 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10833867) to (5.8861047 3.5632542 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331019e-05 estimated relative force accuracy = 1.7591419e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.01369098 -4.6774155 7304.0113 5506.3725 10233.328 5.9322516e-09 -0.029344943 6.103005e-09 -4.6774155 7304.0113 5506.3725 10233.328 5.9322516e-09 -0.029344943 6.103005e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074408653 0.042453985 0.10836582) to (5.8875796 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10836582) to (5.8875796 3.564147 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324577e-05 estimated relative force accuracy = 1.7586945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.012355718 -4.6774433 6485.9457 4649.6774 9324.7457 9.2996195e-09 0.044457932 3.8928626e-09 -4.6774433 6485.9457 4649.6774 9324.7457 9.2996195e-09 0.044457932 3.8928626e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074427293 0.042464623 0.10839298) to (5.8890544 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10839298) to (5.8890544 3.5650398 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.531814e-05 estimated relative force accuracy = 1.7582475e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.011026247 -4.6774594 5669.0228 3799.2219 8412.6951 -3.5231956e-09 -0.15216422 1.0793302e-08 -4.6774594 5669.0228 3799.2219 8412.6951 -3.5231956e-09 -0.15216422 1.0793302e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074445932 0.04247526 0.10842013) to (5.8905293 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10842013) to (5.8905293 3.5659326 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915532 estimated absolute RMS force accuracy = 2.5311708e-05 estimated relative force accuracy = 1.7578008e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0097008767 -4.6774697 4860.4181 2953.5206 7509.6298 -6.6686151e-09 0.047155694 9.9611217e-09 -4.6774697 4860.4181 2953.5206 7509.6298 -6.6686151e-09 0.047155694 9.9611217e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074464571 0.042485897 0.10844728) to (5.8920041 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10844728) to (5.8920041 3.5668255 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305281e-05 estimated relative force accuracy = 1.7573545e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0083713983 -4.6774895 4049.3431 2104.1992 6608.8925 2.4486301e-09 0.041027425 1.4131615e-08 -4.6774895 4049.3431 2104.1992 6608.8925 2.4486301e-09 0.041027425 1.4131615e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074483211 0.042496535 0.10847443) to (5.893479 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10847443) to (5.893479 3.5677183 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298859e-05 estimated relative force accuracy = 1.7569085e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0071238929 -4.6774869 3245.5689 1264.4494 5710.6525 -1.0395094e-08 0.14418513 1.1355062e-08 -4.6774869 3245.5689 1264.4494 5710.6525 -1.0395094e-08 0.14418513 1.1355062e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07450185 0.042507172 0.10850159) to (5.8949538 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10850159) to (5.8949538 3.5686111 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292441e-05 estimated relative force accuracy = 1.7564628e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0060180328 -4.6775065 2439.4944 425.85891 4811.4743 2.560475e-10 -0.077630344 4.9896196e-09 -4.6775065 2439.4944 425.85891 4811.4743 2.560475e-10 -0.077630344 4.9896196e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07452049 0.04251781 0.10852874) to (5.8964286 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10852874) to (5.8964286 3.5695039 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286028e-05 estimated relative force accuracy = 1.7560175e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0049107736 -4.6775073 1640.3762 -410.10815 3925.7683 -5.4715994e-09 0.0077019123 9.1789395e-09 -4.6775073 1640.3762 -410.10815 3925.7683 -5.4715994e-09 0.0077019123 9.1789395e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074539129 0.042528447 0.10855589) to (5.8979035 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10855589) to (5.8979035 3.5703968 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.527962e-05 estimated relative force accuracy = 1.7555725e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0038208311 -4.6775099 844.64308 -1244.4449 3033.6126 -3.1830368e-09 0.016369681 1.7369675e-08 -4.6775099 844.64308 -1244.4449 3033.6126 -3.1830368e-09 0.016369681 1.7369675e-08 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074557769 0.042539085 0.10858304) to (5.8993783 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.10858304) to (5.8993783 3.5712896 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0027231213 -4.6775223 45.906772 -2074.2836 2144.3803 -1.5977802e-08 0.047927426 2.5095066e-09 -4.6775223 45.906772 -2074.2836 2144.3803 -1.5977802e-08 0.047927426 2.5095066e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074576408 0.042549722 0.1086102) to (5.9008532 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.1086102) to (5.9008532 3.5721824 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913796 estimated absolute RMS force accuracy = 2.5266819e-05 estimated relative force accuracy = 1.7546834e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0022421273 -4.6775115 -744.14298 -2902.2549 1266.3643 -1.4031797e-08 -0.20564198 7.438462e-09 -4.6775115 -744.14298 -2902.2549 1266.3643 -1.4031797e-08 -0.20564198 7.438462e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074595048 0.042560359 0.10863735) to (5.902328 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.10863735) to (5.902328 3.5730752 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260425e-05 estimated relative force accuracy = 1.7542394e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.002170412 -4.6774969 -1531.5689 -3723.6928 390.37891 3.8724959e-09 -0.21419871 9.6516982e-09 -4.6774969 -1531.5689 -3723.6928 390.37891 3.8724959e-09 -0.21419871 9.6516982e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91716 ave 91716 max 91716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91716 Ave neighs/atom = 3821.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074613687 0.042570997 0.1086645) to (5.9038029 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.1086645) to (5.9038029 3.573968 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254036e-05 estimated relative force accuracy = 1.7537957e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0022461094 -4.677518 -2323.1877 -4546.8875 -495.5613 -6.89676e-09 -0.048363899 1.2822449e-08 -4.677518 -2323.1877 -4546.8875 -495.5613 -6.89676e-09 -0.048363899 1.2822449e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074632326 0.042581634 0.10869165) to (5.9052777 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10869165) to (5.9052777 3.5748609 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913053 estimated absolute RMS force accuracy = 2.5247652e-05 estimated relative force accuracy = 1.7533524e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0035733483 -4.6774855 -3100.0858 -5365.3478 -1360.8481 -1.1765196e-08 -0.12976415 5.0963069e-09 -4.6774855 -3100.0858 -5365.3478 -1360.8481 -1.1765196e-08 -0.12976415 5.0963069e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074650966 0.042592272 0.10871881) to (5.9067526 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10871881) to (5.9067526 3.5757537 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241273e-05 estimated relative force accuracy = 1.7529094e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0048904645 -4.6774856 -3883.5944 -6180.9356 -2232.0631 2.9233224e-11 0.057282608 7.5301983e-09 -4.6774856 -3883.5944 -6180.9356 -2232.0631 2.9233224e-11 0.057282608 7.5301983e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074669605 0.042602909 0.10874596) to (5.9082274 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10874596) to (5.9082274 3.5766465 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912558 estimated absolute RMS force accuracy = 2.5234898e-05 estimated relative force accuracy = 1.7524667e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0062079249 -4.6774763 -4663.9312 -6992.0083 -3101.0699 -2.4883473e-09 -0.070236453 5.6856394e-09 -4.6774763 -4663.9312 -6992.0083 -3101.0699 -2.4883473e-09 -0.070236453 5.6856394e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91460 ave 91460 max 91460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91460 Ave neighs/atom = 3810.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074688245 0.042613547 0.10877311) to (5.9097022 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10877311) to (5.9097022 3.5775393 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228528e-05 estimated relative force accuracy = 1.7520243e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.0075334998 -4.6774529 -5434.7647 -7801.6157 -3966.8011 2.5781256e-09 -0.049198913 9.9305429e-09 -4.6774529 -5434.7647 -7801.6157 -3966.8011 2.5781256e-09 -0.049198913 9.9305429e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074706884 0.042624184 0.10880026) to (5.9111771 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10880026) to (5.9111771 3.5784322 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912063 estimated absolute RMS force accuracy = 2.5222163e-05 estimated relative force accuracy = 1.7515823e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.00886114 -4.6774362 -6208.8792 -8608.7581 -4820.9872 -5.0568817e-10 -0.13601741 9.4188236e-09 -4.6774362 -6208.8792 -8608.7581 -4820.9872 -5.0568817e-10 -0.13601741 9.4188236e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074725524 0.042634821 0.10882742) to (5.9126519 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10882742) to (5.9126519 3.579325 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215803e-05 estimated relative force accuracy = 1.7511406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.010170897 -4.6774165 -6977.4955 -9411.8425 -5682.4454 3.0891726e-09 0.20759541 5.6049163e-09 -4.6774165 -6977.4955 -9411.8425 -5682.4454 3.0891726e-09 0.20759541 5.6049163e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074744163 0.042645459 0.10885457) to (5.9141268 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10885457) to (5.9141268 3.5802178 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209447e-05 estimated relative force accuracy = 1.7506992e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.011493065 -4.6773952 -7743.412 -10211.577 -6538.3647 -9.8594905e-09 0.1141347 1.047202e-08 -4.6773952 -7743.412 -10211.577 -6538.3647 -9.8594905e-09 0.1141347 1.047202e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074762803 0.042656096 0.10888172) to (5.9156016 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10888172) to (5.9156016 3.5811106 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203096e-05 estimated relative force accuracy = 1.7502582e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.012818654 -4.6773724 -8508.222 -11010.241 -7385.138 -8.8513356e-09 -0.063821331 1.0643593e-08 -4.6773724 -8508.222 -11010.241 -7385.138 -8.8513356e-09 -0.063821331 1.0643593e-08 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074781442 0.042666734 0.10890887) to (5.9170765 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10890887) to (5.9170765 3.5820034 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911074 estimated absolute RMS force accuracy = 2.519675e-05 estimated relative force accuracy = 1.7498174e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.014131003 -4.6773414 -9268.3789 -11806.104 -8235.2612 -5.9408135e-09 0.0052082579 2.332459e-09 -4.6773414 -9268.3789 -11806.104 -8235.2612 -5.9408135e-09 0.0052082579 2.332459e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074800081 0.042677371 0.10893603) to (5.9185513 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10893603) to (5.9185513 3.5828963 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910827 estimated absolute RMS force accuracy = 2.5190409e-05 estimated relative force accuracy = 1.7493771e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.015449876 -4.6773194 -10028.143 -12597.848 -9083.0229 5.3000342e-09 0.037523383 1.3352419e-08 -4.6773194 -10028.143 -12597.848 -9083.0229 5.3000342e-09 0.037523383 1.3352419e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90772 ave 90772 max 90772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90772 Ave neighs/atom = 3782.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074818721 0.042688009 0.10896318) to (5.9200262 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10896318) to (5.9200262 3.5837891 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891058 estimated absolute RMS force accuracy = 2.5184072e-05 estimated relative force accuracy = 1.748937e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.016760568 -4.6772922 -10782.356 -13388.209 -9925.5908 -1.6136996e-08 0.017178888 1.6960917e-08 -4.6772922 -10782.356 -13388.209 -9925.5908 -1.6136996e-08 0.017178888 1.6960917e-08 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07483736 0.042698646 0.10899033) to (5.921501 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10899033) to (5.921501 3.5846819 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910333 estimated absolute RMS force accuracy = 2.517774e-05 estimated relative force accuracy = 1.7484973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.018084673 -4.6772392 -11533.631 -14171.089 -10764.488 3.9897352e-10 0.13965326 9.3739134e-09 -4.6772392 -11533.631 -14171.089 -10764.488 3.9897352e-10 0.13965326 9.3739134e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074856 0.042709283 0.10901748) to (5.9229759 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10901748) to (5.9229759 3.5855747 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910086 estimated absolute RMS force accuracy = 2.5171413e-05 estimated relative force accuracy = 1.7480579e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.019394153 -4.6772298 -12287.307 -14959.802 -11603.151 -1.2147302e-08 0.25823586 5.4917709e-09 -4.6772298 -12287.307 -14959.802 -11603.151 -1.2147302e-08 0.25823586 5.4917709e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074874639 0.042719921 0.10904464) to (5.9244507 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10904464) to (5.9244507 3.5864676 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.516509e-05 estimated relative force accuracy = 1.7476188e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.020701966 -4.6771883 -13033.603 -15741.316 -12436.953 -6.0199523e-09 -0.18842641 8.5021338e-09 -4.6771883 -13033.603 -15741.316 -12436.953 -6.0199523e-09 -0.18842641 8.5021338e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074893279 0.042730558 0.10907179) to (5.9259255 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10907179) to (5.9259255 3.5873604 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158772e-05 estimated relative force accuracy = 1.74718e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.022023676 -4.6771325 -13776.316 -16514.92 -13268.162 -2.1108988e-09 -0.054239673 6.6490625e-09 -4.6771325 -13776.316 -16514.92 -13268.162 -2.1108988e-09 -0.054239673 6.6490625e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90420 ave 90420 max 90420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90420 Ave neighs/atom = 3767.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074911918 0.042741196 0.10909894) to (5.9274004 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.10909894) to (5.9274004 3.5882532 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152459e-05 estimated relative force accuracy = 1.7467416e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.023342335 -4.6771094 -14520.847 -17293.833 -14095.513 -3.7865931e-09 -0.026470486 4.9495096e-09 -4.6771094 -14520.847 -17293.833 -14095.513 -3.7865931e-09 -0.026470486 4.9495096e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074930557 0.042751833 0.1091261) to (5.9288752 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.1091261) to (5.9288752 3.589146 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909099 estimated absolute RMS force accuracy = 2.5146151e-05 estimated relative force accuracy = 1.7463035e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 564 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 564 0.024650284 -4.6770549 -15258.548 -18065.868 -14918.66 -5.2216289e-09 0.047841055 4.8907947e-09 -4.6770549 -15258.548 -18065.868 -14918.66 -5.2216289e-09 0.047841055 4.8907947e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 38.667816244769475986 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074557769 0.042762471 0.10915325) to (5.8993783 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.10915325) to (5.8993783 3.5712896 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 564 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 564 0 -4.6775223 45.906772 -2074.2836 2144.3803 -7.3018532e-09 0.047927633 5.8558017e-09 -4.6775223 45.906772 -2074.2836 2144.3803 -7.3018532e-09 0.047927633 5.8558017e-09 565 0 -4.6775223 45.906772 -2074.2836 2144.3803 -4.0410247e-09 0.047927633 7.7790915e-09 -4.6775223 45.906772 -2074.2836 2144.3803 -4.0410247e-09 0.047927633 7.7790915e-09 Loop time of 0.0278851 on 1 procs for 1 steps with 24 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 = -4.67752232116051 -4.67752232116051 -4.67752232116051 Force two-norm initial, final = 0.26053224 0.26053224 Force max component initial, final = 0.18723211 0.18723211 Final line search alpha, max atom move = 4.1726284e-06 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025137 | 0.025137 | 0.025137 | 0.0 | 90.15 Bond | 4.198e-06 | 4.198e-06 | 4.198e-06 | 0.0 | 0.02 Kspace | 4.0487e-05 | 4.0487e-05 | 4.0487e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012222 | 0.0012222 | 0.0012222 | 0.0 | 4.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.854e-06 | 1.854e-06 | 1.854e-06 | 0.0 | 0.01 Other | | 0.001479 | | | 5.30 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 565 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) = 20.64 | 20.64 | 20.64 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 565 0.0027231261 -4.6775223 45.877494 -2074.2836 2144.2603 -7.5785694e-09 0.048306409 5.5201552e-09 -4.6775223 45.877494 -2074.2836 2144.2603 -7.5785694e-09 0.048306409 5.5201552e-09 579 0.0027759939 -4.6775225 44.281997 -2080.244 2143.1243 -4.0227259e-09 -0.091890997 1.6110451e-08 -4.6775225 44.281997 -2080.244 2143.1243 -4.0227259e-09 -0.091890997 1.6110451e-08 Loop time of 0.047359 on 1 procs for 14 steps with 24 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 = -4.67752232116172 -4.67752237573334 -4.67752247191471 Force two-norm initial, final = 0.0099909885 0.0099847763 Force max component initial, final = 0.0027231261 0.0027759939 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 | 0.044575 | 0.044575 | 0.044575 | 0.0 | 94.12 Bond | 7.255e-06 | 7.255e-06 | 7.255e-06 | 0.0 | 0.02 Kspace | 8.6501e-05 | 8.6501e-05 | 8.6501e-05 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002472 | 0.002472 | 0.002472 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002186 | | | 0.46 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (0.07418498 0.042549722 0.1086102) to (5.8698814 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.1086102) to (5.8698814 3.5534331 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402195e-05 estimated relative force accuracy = 1.7640848e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.028505085 -4.6770449 16493.843 15091.987 20464.16 4.8304843e-09 -0.068559811 -4.1283949e-10 -4.6770449 16493.843 15091.987 20464.16 4.8304843e-09 -0.068559811 -4.1283949e-10 Loop time of 6.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074203619 0.042336973 0.10806715) to (5.8713563 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.10806715) to (5.8713563 3.554326 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.53957e-05 estimated relative force accuracy = 1.7636338e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.027161865 -4.6771056 15640.913 14201.365 19512.685 -9.4099592e-09 0.091602521 2.4827839e-09 -4.6771056 15640.913 14201.365 19512.685 -9.4099592e-09 0.091602521 2.4827839e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92988 ave 92988 max 92988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92988 Ave neighs/atom = 3874.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074222259 0.042347611 0.1080943) to (5.8728311 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.1080943) to (5.8728311 3.5552188 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.538921e-05 estimated relative force accuracy = 1.7631831e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.025827676 -4.6771483 14790.787 13316.847 18569.691 -1.0430268e-08 0.11714906 1.2349702e-08 -4.6771483 14790.787 13316.847 18569.691 -1.0430268e-08 0.11714906 1.2349702e-08 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074240898 0.042358248 0.10812145) to (5.874306 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.10812145) to (5.874306 3.5561116 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382725e-05 estimated relative force accuracy = 1.7627327e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.024495531 -4.6771748 13953.083 12438.608 17638.311 -1.2449745e-09 0.09999059 3.9711576e-09 -4.6771748 13953.083 12438.608 17638.311 -1.2449745e-09 0.09999059 3.9711576e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074259538 0.042368886 0.1081486) to (5.8757808 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.1081486) to (5.8757808 3.5570044 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376245e-05 estimated relative force accuracy = 1.7622827e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.023154894 -4.677227 13107.197 11559.653 16692.042 1.4793181e-09 -0.099169693 8.3028117e-09 -4.677227 13107.197 11559.653 16692.042 1.4793181e-09 -0.099169693 8.3028117e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074278177 0.042379523 0.10817576) to (5.8772557 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10817576) to (5.8772557 3.5578972 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917768 estimated absolute RMS force accuracy = 2.536977e-05 estimated relative force accuracy = 1.761833e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.021815323 -4.6772648 12268.057 10683.636 15762.192 -3.1640603e-10 0.098997464 4.0463314e-09 -4.6772648 12268.057 10683.636 15762.192 -3.1640603e-10 0.098997464 4.0463314e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92748 ave 92748 max 92748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92748 Ave neighs/atom = 3864.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074296816 0.042390161 0.10820291) to (5.8787305 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10820291) to (5.8787305 3.5587901 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363299e-05 estimated relative force accuracy = 1.7613836e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.02048057 -4.6772904 11434.93 9811.2246 14835.203 3.4934586e-09 -0.33941822 5.9956248e-09 -4.6772904 11434.93 9811.2246 14835.203 3.4934586e-09 -0.33941822 5.9956248e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074315456 0.042400798 0.10823006) to (5.8802054 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10823006) to (5.8802054 3.5596829 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356833e-05 estimated relative force accuracy = 1.7609346e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.019153734 -4.6773242 10599.292 8944.4911 13902.125 -7.7348763e-09 0.12777149 9.0512571e-09 -4.6773242 10599.292 8944.4911 13902.125 -7.7348763e-09 0.12777149 9.0512571e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074334095 0.042411435 0.10825721) to (5.8816802 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10825721) to (5.8816802 3.5605757 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917022 estimated absolute RMS force accuracy = 2.5350372e-05 estimated relative force accuracy = 1.7604859e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.017815005 -4.6773506 9773.6737 8076.7174 12983.689 -1.1994212e-08 -0.064076513 1.521628e-08 -4.6773506 9773.6737 8076.7174 12983.689 -1.1994212e-08 -0.064076513 1.521628e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074352735 0.042422073 0.10828437) to (5.883155 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10828437) to (5.883155 3.5614685 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343916e-05 estimated relative force accuracy = 1.7600376e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.016475601 -4.6773823 8944.2907 7211.1731 12061.213 -6.6595773e-09 -0.14967911 6.2457493e-09 -4.6773823 8944.2907 7211.1731 12061.213 -6.6595773e-09 -0.14967911 6.2457493e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92532 ave 92532 max 92532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92532 Ave neighs/atom = 3855.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074371374 0.04243271 0.10831152) to (5.8846299 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10831152) to (5.8846299 3.5623614 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.5337465e-05 estimated relative force accuracy = 1.7595896e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.015153572 -4.6774035 8119.2328 6354.2872 11144.004 -1.5282862e-08 -0.16708708 1.3115475e-08 -4.6774035 8119.2328 6354.2872 11144.004 -1.5282862e-08 -0.16708708 1.3115475e-08 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92468 ave 92468 max 92468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92468 Ave neighs/atom = 3852.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074390014 0.042443348 0.10833867) to (5.8861047 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10833867) to (5.8861047 3.5632542 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331019e-05 estimated relative force accuracy = 1.7591419e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.013820805 -4.677416 7301.9337 5500.1049 10232.034 -4.4435781e-09 -0.18475585 4.8771561e-09 -4.677416 7301.9337 5500.1049 10232.034 -4.4435781e-09 -0.18475585 4.8771561e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074408653 0.042453985 0.10836582) to (5.8875796 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10836582) to (5.8875796 3.564147 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324577e-05 estimated relative force accuracy = 1.7586945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.012485801 -4.6774442 6484.2257 4643.3658 9323.4712 -3.943632e-09 0.0079378015 -2.532745e-09 -4.6774442 6484.2257 4643.3658 9323.4712 -3.943632e-09 0.0079378015 -2.532745e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074427293 0.042464623 0.10839298) to (5.8890544 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10839298) to (5.8890544 3.5650398 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.531814e-05 estimated relative force accuracy = 1.7582475e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.011156004 -4.6774587 5667.3178 3793.0014 8411.7274 -8.5105101e-09 -0.12751032 9.9975365e-10 -4.6774587 5667.3178 3793.0014 8411.7274 -8.5105101e-09 -0.12751032 9.9975365e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074445932 0.04247526 0.10842013) to (5.8905293 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10842013) to (5.8905293 3.5659326 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915532 estimated absolute RMS force accuracy = 2.5311708e-05 estimated relative force accuracy = 1.7578008e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0098317284 -4.6774696 4858.7562 2947.499 7508.488 -5.5743908e-09 -0.088310094 6.811488e-09 -4.6774696 4858.7562 2947.499 7508.488 -5.5743908e-09 -0.088310094 6.811488e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074464571 0.042485897 0.10844728) to (5.8920041 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10844728) to (5.8920041 3.5668255 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305281e-05 estimated relative force accuracy = 1.7573545e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0085014803 -4.6774896 4047.7676 2098.3189 6607.3089 1.7709736e-09 -0.0047042001 8.8624307e-09 -4.6774896 4047.7676 2098.3189 6607.3089 1.7709736e-09 -0.0047042001 8.8624307e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074483211 0.042496535 0.10847443) to (5.893479 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10847443) to (5.893479 3.5677183 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298859e-05 estimated relative force accuracy = 1.7569085e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0071758029 -4.6774858 3243.9037 1258.2866 5709.8234 -9.6982422e-09 -0.028045217 1.1858564e-08 -4.6774858 3243.9037 1258.2866 5709.8234 -9.6982422e-09 -0.028045217 1.1858564e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07450185 0.042507172 0.10850159) to (5.8949538 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10850159) to (5.8949538 3.5686111 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292441e-05 estimated relative force accuracy = 1.7564628e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0060701274 -4.677507 2437.7126 419.54681 4810.4749 -5.3742974e-09 -0.0094640772 1.0667717e-08 -4.677507 2437.7126 419.54681 4810.4749 -5.3742974e-09 -0.0094640772 1.0667717e-08 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07452049 0.04251781 0.10852874) to (5.8964286 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10852874) to (5.8964286 3.5695039 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286028e-05 estimated relative force accuracy = 1.7560175e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0049604462 -4.6775081 1638.675 -416.32794 3924.337 -1.8107147e-08 0.039651232 4.1247791e-09 -4.6775081 1638.675 -416.32794 3924.337 -1.8107147e-08 0.039651232 4.1247791e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074539129 0.042528447 0.10855589) to (5.8979035 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10855589) to (5.8979035 3.5703968 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.527962e-05 estimated relative force accuracy = 1.7555725e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0038740636 -4.6775098 842.95089 -1250.8613 3032.6968 3.2624125e-10 0.039942445 1.5271926e-08 -4.6775098 842.95089 -1250.8613 3032.6968 3.2624125e-10 0.039942445 1.5271926e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074557769 0.042539085 0.10858304) to (5.8993783 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.10858304) to (5.8993783 3.5712896 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0027759891 -4.6775225 44.281997 -2080.244 2143.1243 -4.9210412e-09 -0.091890962 1.5141086e-08 -4.6775225 44.281997 -2080.244 2143.1243 -4.9210412e-09 -0.091890962 1.5141086e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074576408 0.042549722 0.1086102) to (5.9008532 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.1086102) to (5.9008532 3.5721824 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913796 estimated absolute RMS force accuracy = 2.5266819e-05 estimated relative force accuracy = 1.7546834e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.002058615 -4.6775147 -746.20044 -2909.1139 1264.4589 3.5260056e-09 -0.11238163 2.322486e-09 -4.6775147 -746.20044 -2909.1139 1264.4589 3.5260056e-09 -0.11238163 2.322486e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074595048 0.042560359 0.10863735) to (5.902328 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.10863735) to (5.902328 3.5730752 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260425e-05 estimated relative force accuracy = 1.7542394e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0019866075 -4.677497 -1533.198 -3729.578 389.21283 -1.8637618e-08 0.029208606 4.9059456e-09 -4.677497 -1533.198 -3729.578 389.21283 -1.8637618e-08 0.029208606 4.9059456e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91716 ave 91716 max 91716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91716 Ave neighs/atom = 3821.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074613687 0.042570997 0.1086645) to (5.9038029 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.1086645) to (5.9038029 3.573968 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254036e-05 estimated relative force accuracy = 1.7537957e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0021132017 -4.677517 -2324.5447 -4553.1356 -496.24496 1.7527191e-09 -0.026370898 7.7419824e-09 -4.677517 -2324.5447 -4553.1356 -496.24496 1.7527191e-09 -0.026370898 7.7419824e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074632326 0.042581634 0.10869165) to (5.9052777 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10869165) to (5.9052777 3.5748609 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913053 estimated absolute RMS force accuracy = 2.5247652e-05 estimated relative force accuracy = 1.7533524e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0034418638 -4.6774849 -3101.3651 -5371.0521 -1361.6572 -3.8759925e-09 0.020740091 7.7865351e-09 -4.6774849 -3101.3651 -5371.0521 -1361.6572 -3.8759925e-09 0.020740091 7.7865351e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074650966 0.042592272 0.10871881) to (5.9067526 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10871881) to (5.9067526 3.5757537 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241273e-05 estimated relative force accuracy = 1.7529094e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0047571788 -4.6774842 -3884.8736 -6187.1277 -2232.8 -3.8191691e-09 0.033559158 1.8764965e-09 -4.6774842 -3884.8736 -6187.1277 -2232.8 -3.8191691e-09 0.033559158 1.8764965e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074669605 0.042602909 0.10874596) to (5.9082274 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10874596) to (5.9082274 3.5766465 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912558 estimated absolute RMS force accuracy = 2.5234898e-05 estimated relative force accuracy = 1.7524667e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0060732162 -4.6774759 -4665.1782 -6998.2611 -3102.3088 7.2278046e-10 -0.080816485 1.2112209e-08 -4.6774759 -4665.1782 -6998.2611 -3102.3088 7.2278046e-10 -0.080816485 1.2112209e-08 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91460 ave 91460 max 91460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91460 Ave neighs/atom = 3810.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074688245 0.042613547 0.10877311) to (5.9097022 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10877311) to (5.9097022 3.5775393 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228528e-05 estimated relative force accuracy = 1.7520243e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0074024483 -4.6774528 -5436.1923 -7807.6059 -3967.7222 7.8624103e-09 -0.086298049 6.7228189e-09 -4.6774528 -5436.1923 -7807.6059 -3967.7222 7.8624103e-09 -0.086298049 6.7228189e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074706884 0.042624184 0.10880026) to (5.9111771 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10880026) to (5.9111771 3.5784322 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912063 estimated absolute RMS force accuracy = 2.5222163e-05 estimated relative force accuracy = 1.7515823e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.0087284683 -4.6774365 -6210.3659 -8614.9519 -4822.2967 3.6293237e-10 0.061881781 1.4731091e-08 -4.6774365 -6210.3659 -8614.9519 -4822.2967 3.6293237e-10 0.061881781 1.4731091e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074725524 0.042634821 0.10882742) to (5.9126519 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10882742) to (5.9126519 3.579325 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215803e-05 estimated relative force accuracy = 1.7511406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.010037549 -4.677415 -6978.9857 -9417.4254 -5683.4933 -1.2631086e-08 0.052559819 4.3907347e-09 -4.677415 -6978.9857 -9417.4254 -5683.4933 -1.2631086e-08 0.052559819 4.3907347e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074744163 0.042645459 0.10885457) to (5.9141268 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10885457) to (5.9141268 3.5802178 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209447e-05 estimated relative force accuracy = 1.7506992e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.011362046 -4.6773944 -7744.6429 -10216.936 -6539.7874 -1.0552217e-08 0.099773703 7.0104103e-09 -4.6773944 -7744.6429 -10216.936 -6539.7874 -1.0552217e-08 0.099773703 7.0104103e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074762803 0.042656096 0.10888172) to (5.9156016 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10888172) to (5.9156016 3.5811106 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203096e-05 estimated relative force accuracy = 1.7502582e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.012685718 -4.6773712 -8509.7605 -11015.747 -7386.3648 -6.4282204e-09 -0.15797452 1.1392266e-08 -4.6773712 -8509.7605 -11015.747 -7386.3648 -6.4282204e-09 -0.15797452 1.1392266e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074781442 0.042666734 0.10890887) to (5.9170765 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10890887) to (5.9170765 3.5820034 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911074 estimated absolute RMS force accuracy = 2.519675e-05 estimated relative force accuracy = 1.7498174e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.01399726 -4.6773409 -9269.3923 -11811.856 -8236.332 3.0401584e-09 -0.041523471 8.0728447e-09 -4.6773409 -9269.3923 -11811.856 -8236.332 3.0401584e-09 -0.041523471 8.0728447e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074800081 0.042677371 0.10893603) to (5.9185513 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10893603) to (5.9185513 3.5828963 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910827 estimated absolute RMS force accuracy = 2.5190409e-05 estimated relative force accuracy = 1.7493771e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.015317411 -4.6773193 -10029.68 -12603.895 -9083.8828 2.0473157e-09 -0.085190298 4.3786622e-09 -4.6773193 -10029.68 -12603.895 -9083.8828 2.0473157e-09 -0.085190298 4.3786622e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90772 ave 90772 max 90772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90772 Ave neighs/atom = 3782.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074818721 0.042688009 0.10896318) to (5.9200262 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10896318) to (5.9200262 3.5837891 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891058 estimated absolute RMS force accuracy = 2.5184072e-05 estimated relative force accuracy = 1.748937e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.016627811 -4.6772939 -10783.988 -13394.526 -9926.9967 5.5762134e-09 -0.16436781 1.2508844e-08 -4.6772939 -10783.988 -13394.526 -9926.9967 5.5762134e-09 -0.16436781 1.2508844e-08 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07483736 0.042698646 0.10899033) to (5.921501 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10899033) to (5.921501 3.5846819 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910333 estimated absolute RMS force accuracy = 2.517774e-05 estimated relative force accuracy = 1.7484973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.017951607 -4.6772392 -11534.867 -14177.249 -10766.082 -4.9822103e-09 -0.027821842 1.2749636e-08 -4.6772392 -11534.867 -14177.249 -10766.082 -4.9822103e-09 -0.027821842 1.2749636e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074856 0.042709283 0.10901748) to (5.9229759 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10901748) to (5.9229759 3.5855747 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910086 estimated absolute RMS force accuracy = 2.5171413e-05 estimated relative force accuracy = 1.7480579e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.01926035 -4.6772305 -12288.749 -14965.816 -11604.403 5.7865664e-09 -0.0071827262 4.2119418e-09 -4.6772305 -12288.749 -14965.816 -11604.403 5.7865664e-09 -0.0071827262 4.2119418e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074874639 0.042719921 0.10904464) to (5.9244507 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10904464) to (5.9244507 3.5864676 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.516509e-05 estimated relative force accuracy = 1.7476188e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.020568444 -4.6771867 -13035.029 -15746.996 -12437.754 8.46649e-09 -0.017640346 5.818955e-09 -4.6771867 -13035.029 -15746.996 -12437.754 8.46649e-09 -0.017640346 5.818955e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074893279 0.042730558 0.10907179) to (5.9259255 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10907179) to (5.9259255 3.5873604 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158772e-05 estimated relative force accuracy = 1.74718e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.021889529 -4.6771337 -13777.906 -16521.036 -13269.545 -4.9781953e-09 0.021052257 4.0947173e-09 -4.6771337 -13777.906 -16521.036 -13269.545 -4.9781953e-09 0.021052257 4.0947173e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90420 ave 90420 max 90420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90420 Ave neighs/atom = 3767.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074911918 0.042741196 0.10909894) to (5.9274004 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.10909894) to (5.9274004 3.5882532 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152459e-05 estimated relative force accuracy = 1.7467416e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.023208584 -4.6771096 -14522.185 -17299.736 -14096.97 -1.2630908e-09 -0.18259822 4.9749442e-09 -4.6771096 -14522.185 -17299.736 -14096.97 -1.2630908e-09 -0.18259822 4.9749442e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074930557 0.042751833 0.1091261) to (5.9288752 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.1091261) to (5.9288752 3.589146 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909099 estimated absolute RMS force accuracy = 2.5146151e-05 estimated relative force accuracy = 1.7463035e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 579 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 579 0.024515541 -4.6770552 -15260.524 -18072.038 -14919.842 -8.8992865e-09 0.21512785 9.0517871e-09 -4.6770552 -15260.524 -18072.038 -14919.842 -8.8992865e-09 0.21512785 9.0517871e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 35.720793539934462046 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074557769 0.042762471 0.10915325) to (5.8993783 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.10915325) to (5.8993783 3.5712896 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 579 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6775225 44.281997 -2080.244 2143.1243 -3.1856197e-10 -0.091890571 1.4953088e-08 -4.6775225 44.281997 -2080.244 2143.1243 -3.1856197e-10 -0.091890571 1.4953088e-08 580 0 -4.6775225 44.281997 -2080.244 2143.1243 -2.6638671e-11 -0.091890571 1.4591743e-08 -4.6775225 44.281997 -2080.244 2143.1243 -2.6638671e-11 -0.091890571 1.4591743e-08 Loop time of 0.027966 on 1 procs for 1 steps with 24 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 = -4.67752247191464 -4.67752247191464 -4.67752247191464 Force two-norm initial, final = 0.26081939 0.26081939 Force max component initial, final = 0.18713062 0.18713062 Final line search alpha, max atom move = 4.1748913e-06 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025197 | 0.025197 | 0.025197 | 0.0 | 90.10 Bond | 4.246e-06 | 4.246e-06 | 4.246e-06 | 0.0 | 0.02 Kspace | 4.0568e-05 | 4.0568e-05 | 4.0568e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001252 | 0.001252 | 0.001252 | 0.0 | 4.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.835e-06 | 1.835e-06 | 1.835e-06 | 0.0 | 0.01 Other | | 0.00147 | | | 5.26 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 580 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) = 20.64 | 20.64 | 20.64 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 580 0.0027760035 -4.6775225 44.274361 -2080.244 2143.098 6.6459477e-10 -0.091861927 1.5276539e-08 -4.6775225 44.274361 -2080.244 2143.098 6.6459477e-10 -0.091861927 1.5276539e-08 593 0.002697795 -4.6775217 42.945893 -2084.8207 2143.1128 -1.3492309e-08 0.063739189 8.5755443e-09 -4.6775217 42.945893 -2084.8207 2143.1128 -1.3492309e-08 0.063739189 8.5755443e-09 Loop time of 0.0436425 on 1 procs for 13 steps with 24 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 = -4.67752247191157 -4.67752313278275 -4.67752165978392 Force two-norm initial, final = 0.0099847676 0.0099339953 Force max component initial, final = 0.0027760035 0.002697795 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041295 | 0.041295 | 0.041295 | 0.0 | 94.62 Bond | 4.577e-06 | 4.577e-06 | 4.577e-06 | 0.0 | 0.01 Kspace | 6.2519e-05 | 6.2519e-05 | 6.2519e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021039 | 0.0021039 | 0.0021039 | 0.0 | 4.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001764 | | | 0.40 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (0.07418498 0.042549722 0.1086102) to (5.8698814 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.1086102) to (5.8698814 3.5534331 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.556992e-16) triclinic box = (0.07418498 0.042336973 0.10806715) to (5.8698814 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402195e-05 estimated relative force accuracy = 1.7640848e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.028559959 -4.6770447 16491.884 15086.662 20464.388 -1.1855432e-08 0.13460542 1.3084991e-08 -4.6770447 16491.884 15086.662 20464.388 -1.1855432e-08 0.13460542 1.3084991e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074203619 0.042336973 0.10806715) to (5.8713563 3.5534331 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.10806715) to (5.8713563 3.554326 6.8803339) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.2389054e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4544051e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.539207e-16) triclinic box = (0.074203619 0.042347611 0.1080943) to (5.8713563 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.53957e-05 estimated relative force accuracy = 1.7636338e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.027217177 -4.6771065 15639.057 14195.967 19512.485 -7.6061481e-09 -0.084169786 1.0955481e-08 -4.6771065 15639.057 14195.967 19512.485 -7.6061481e-09 -0.084169786 1.0955481e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92988 ave 92988 max 92988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92988 Ave neighs/atom = 3874.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074222259 0.042347611 0.1080943) to (5.8728311 3.554326 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.1080943) to (5.8728311 3.5552188 6.8820627) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.240473e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.4547706e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5400963e-16) triclinic box = (0.074222259 0.042358248 0.10812145) to (5.8728311 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.538921e-05 estimated relative force accuracy = 1.7631831e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.025883565 -4.6771488 14788.806 13311.614 18569.5 -1.0492508e-08 -0.079716282 5.2719233e-09 -4.6771488 14788.806 13311.614 18569.5 -1.0492508e-08 -0.079716282 5.2719233e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074240898 0.042358248 0.10812145) to (5.874306 3.5552188 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.10812145) to (5.874306 3.5561116 6.8837914) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2420406e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.455136e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5409855e-16) triclinic box = (0.074240898 0.042368886 0.1081486) to (5.874306 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382725e-05 estimated relative force accuracy = 1.7627327e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.024551994 -4.6771773 13950.716 12432.874 17637.984 -2.0394088e-09 -0.0097954568 4.0206476e-09 -4.6771773 13950.716 12432.874 17637.984 -2.0394088e-09 -0.0097954568 4.0206476e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074259538 0.042368886 0.1081486) to (5.8757808 3.5561116 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.1081486) to (5.8757808 3.5570044 6.8855201) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2436081e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4555014e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.5418748e-16) triclinic box = (0.074259538 0.042379523 0.10817576) to (5.8757808 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376245e-05 estimated relative force accuracy = 1.7622827e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.023211004 -4.6772282 13104.971 11554.366 16691.949 -2.0024757e-09 0.011257967 4.6765363e-09 -4.6772282 13104.971 11554.366 16691.949 -2.0024757e-09 0.011257967 4.6765363e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074278177 0.042379523 0.10817576) to (5.8772557 3.5570044 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10817576) to (5.8772557 3.5578972 6.8872488) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2451757e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4558668e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.542764e-16) triclinic box = (0.074278177 0.042390161 0.10820291) to (5.8772557 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917768 estimated absolute RMS force accuracy = 2.536977e-05 estimated relative force accuracy = 1.761833e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.021871902 -4.6772651 12265.902 10678.706 15762.155 -1.2819291e-08 0.085230005 5.8426608e-09 -4.6772651 12265.902 10678.706 15762.155 -1.2819291e-08 0.085230005 5.8426608e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92748 ave 92748 max 92748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92748 Ave neighs/atom = 3864.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074296816 0.042390161 0.10820291) to (5.8787305 3.5578972 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10820291) to (5.8787305 3.5587901 6.8889776) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2467433e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4562323e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5436533e-16) triclinic box = (0.074296816 0.042400798 0.10823006) to (5.8787305 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363299e-05 estimated relative force accuracy = 1.7613836e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.020537025 -4.6772908 11432.846 9805.771 14835.211 -3.5908227e-09 -0.15890855 7.0355144e-09 -4.6772908 11432.846 9805.771 14835.211 -3.5908227e-09 -0.15890855 7.0355144e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074315456 0.042400798 0.10823006) to (5.8802054 3.5587901 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10823006) to (5.8802054 3.5596829 6.8907063) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2483108e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4565977e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5445425e-16) triclinic box = (0.074315456 0.042411435 0.10825721) to (5.8802054 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356833e-05 estimated relative force accuracy = 1.7609346e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.019211085 -4.6773244 10597.567 8939.1637 13901.902 -1.0961746e-09 0.18160197 6.183774e-09 -4.6773244 10597.567 8939.1637 13901.902 -1.0961746e-09 0.18160197 6.183774e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074334095 0.042411435 0.10825721) to (5.8816802 3.5596829 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10825721) to (5.8816802 3.5605757 6.892435) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.2498784e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4569631e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.5454317e-16) triclinic box = (0.074334095 0.042422073 0.10828437) to (5.8816802 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917022 estimated absolute RMS force accuracy = 2.5350372e-05 estimated relative force accuracy = 1.7604859e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.01787245 -4.6773506 9772.0761 8071.5839 12983.409 -5.8349407e-09 -0.24891863 -2.0519609e-09 -4.6773506 9772.0761 8071.5839 12983.409 -5.8349407e-09 -0.24891863 -2.0519609e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074352735 0.042422073 0.10828437) to (5.883155 3.5605757 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10828437) to (5.883155 3.5614685 6.8941637) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.251446e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.4573286e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.546321e-16) triclinic box = (0.074352735 0.04243271 0.10831152) to (5.883155 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343916e-05 estimated relative force accuracy = 1.7600376e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.016532261 -4.6773821 8942.5917 7205.9422 12061.093 -3.6686947e-09 -0.007081059 4.1184473e-09 -4.6773821 8942.5917 7205.9422 12061.093 -3.6686947e-09 -0.007081059 4.1184473e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92532 ave 92532 max 92532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92532 Ave neighs/atom = 3855.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074371374 0.04243271 0.10831152) to (5.8846299 3.5614685 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10831152) to (5.8846299 3.5623614 6.8958925) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2530135e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.457694e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5472102e-16) triclinic box = (0.074371374 0.042443348 0.10833867) to (5.8846299 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.5337465e-05 estimated relative force accuracy = 1.7595896e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.015209601 -4.6774035 8117.7318 6349.091 11143.78 -1.9865893e-09 -0.0013978272 7.0806725e-09 -4.6774035 8117.7318 6349.091 11143.78 -1.9865893e-09 -0.0013978272 7.0806725e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92468 ave 92468 max 92468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92468 Ave neighs/atom = 3852.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074390014 0.042443348 0.10833867) to (5.8861047 3.5623614 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10833867) to (5.8861047 3.5632542 6.8976212) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2545811e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4580594e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5480995e-16) triclinic box = (0.074390014 0.042453985 0.10836582) to (5.8861047 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331019e-05 estimated relative force accuracy = 1.7591419e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.013879059 -4.6774172 7299.9842 5494.5367 10231.878 -1.7240545e-09 0.097371348 8.3185425e-09 -4.6774172 7299.9842 5494.5367 10231.878 -1.7240545e-09 0.097371348 8.3185425e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074408653 0.042453985 0.10836582) to (5.8875796 3.5632542 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10836582) to (5.8875796 3.564147 6.8993499) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2561487e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4584248e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.5489887e-16) triclinic box = (0.074408653 0.042464623 0.10839298) to (5.8875796 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324577e-05 estimated relative force accuracy = 1.7586945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.012542356 -4.6774453 6482.4243 4637.9 9322.9922 -4.3249536e-10 0.17413411 4.7809152e-09 -4.6774453 6482.4243 4637.9 9322.9922 -4.3249536e-10 0.17413411 4.7809152e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074427293 0.042464623 0.10839298) to (5.8890544 3.564147 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10839298) to (5.8890544 3.5650398 6.9010787) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2577162e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4587903e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.549878e-16) triclinic box = (0.074427293 0.04247526 0.10842013) to (5.8890544 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.531814e-05 estimated relative force accuracy = 1.7582475e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.011214357 -4.6774592 5665.6598 3787.8217 8411.507 -9.8124877e-09 -0.083298799 1.2580942e-08 -4.6774592 5665.6598 3787.8217 8411.507 -9.8124877e-09 -0.083298799 1.2580942e-08 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074445932 0.04247526 0.10842013) to (5.8905293 3.5650398 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10842013) to (5.8905293 3.5659326 6.9028074) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2592838e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4591557e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5507672e-16) triclinic box = (0.074445932 0.042485897 0.10844728) to (5.8905293 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915532 estimated absolute RMS force accuracy = 2.5311708e-05 estimated relative force accuracy = 1.7578008e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.009889253 -4.6774698 4857.3945 2942.2836 7508.2483 -4.0977223e-09 0.14741467 4.2791233e-09 -4.6774698 4857.3945 2942.2836 7508.2483 -4.0977223e-09 0.14741467 4.2791233e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074464571 0.042485897 0.10844728) to (5.8920041 3.5659326 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10844728) to (5.8920041 3.5668255 6.9045361) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2608513e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4595211e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5516565e-16) triclinic box = (0.074464571 0.042496535 0.10847443) to (5.8920041 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305281e-05 estimated relative force accuracy = 1.7573545e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0085593469 -4.6774891 4046.216 2093.3907 6607.2018 1.7922377e-09 -0.3222467 2.4092505e-09 -4.6774891 4046.216 2093.3907 6607.2018 1.7922377e-09 -0.3222467 2.4092505e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074483211 0.042496535 0.10847443) to (5.893479 3.5668255 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10847443) to (5.893479 3.5677183 6.9062648) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2624189e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.4598866e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.5525457e-16) triclinic box = (0.074483211 0.042507172 0.10850159) to (5.893479 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298859e-05 estimated relative force accuracy = 1.7569085e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0072219329 -4.677487 3242.1408 1253.0399 5709.5764 5.1372975e-11 -0.17206296 6.4682041e-09 -4.677487 3242.1408 1253.0399 5709.5764 5.1372975e-11 -0.17206296 6.4682041e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07450185 0.042507172 0.10850159) to (5.8949538 3.5677183 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10850159) to (5.8949538 3.5686111 6.9079936) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.2639865e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.460252e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.553435e-16) triclinic box = (0.07450185 0.04251781 0.10852874) to (5.8949538 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292441e-05 estimated relative force accuracy = 1.7564628e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0059866048 -4.6775081 2436.1081 414.51074 4809.7247 3.8267128e-09 -0.035072002 2.7716818e-09 -4.6775081 2436.1081 414.51074 4809.7247 3.8267128e-09 -0.035072002 2.7716818e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07452049 0.04251781 0.10852874) to (5.8964286 3.5686111 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10852874) to (5.8964286 3.5695039 6.9097223) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.265554e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4606174e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5543242e-16) triclinic box = (0.07452049 0.042528447 0.10855589) to (5.8964286 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286028e-05 estimated relative force accuracy = 1.7560175e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0048814399 -4.6775101 1636.8784 -421.82283 3923.2971 2.8275191e-09 -0.0079616512 1.8643303e-08 -4.6775101 1636.8784 -421.82283 3923.2971 2.8275191e-09 -0.0079616512 1.8643303e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074539129 0.042528447 0.10855589) to (5.8979035 3.5695039 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10855589) to (5.8979035 3.5703968 6.911451) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2671216e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4609828e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5552135e-16) triclinic box = (0.074539129 0.042539085 0.10858304) to (5.8979035 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.527962e-05 estimated relative force accuracy = 1.7555725e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0037956824 -4.6775088 841.55224 -1255.7263 3032.599 -1.2514048e-08 -0.13747863 1.4177912e-08 -4.6775088 841.55224 -1255.7263 3032.599 -1.2514048e-08 -0.13747863 1.4177912e-08 Loop time of 5.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074557769 0.042539085 0.10858304) to (5.8993783 3.5703968 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.10858304) to (5.8993783 3.5712896 6.9131797) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2686892e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4613483e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5561027e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0026978046 -4.6775217 42.945892 -2084.8207 2143.1128 -6.7144708e-09 0.063739001 1.1051952e-08 -4.6775217 42.945892 -2084.8207 2143.1128 -6.7144708e-09 0.063739001 1.1051952e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074576408 0.042549722 0.1086102) to (5.9008532 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.1086102) to (5.9008532 3.5721824 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4617137e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.556992e-16) triclinic box = (0.074576408 0.042560359 0.10863735) to (5.9008532 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913796 estimated absolute RMS force accuracy = 2.5266819e-05 estimated relative force accuracy = 1.7546834e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0020470491 -4.6775127 -747.61955 -2913.6849 1264.7193 -9.9383013e-09 0.010799944 7.8611078e-09 -4.6775127 -747.61955 -2913.6849 1264.7193 -9.9383013e-09 0.010799944 7.8611078e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074595048 0.042560359 0.10863735) to (5.902328 3.5721824 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.10863735) to (5.902328 3.5730752 6.9166372) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2718243e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4620791e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5578812e-16) triclinic box = (0.074595048 0.042570997 0.1086645) to (5.902328 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260425e-05 estimated relative force accuracy = 1.7542394e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0019774688 -4.6774967 -1534.646 -3734.5927 388.95816 4.1705822e-09 0.072907086 9.330517e-09 -4.6774967 -1534.646 -3734.5927 388.95816 4.1705822e-09 0.072907086 9.330517e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91716 ave 91716 max 91716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91716 Ave neighs/atom = 3821.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074613687 0.042570997 0.1086645) to (5.9038029 3.5730752 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.1086645) to (5.9038029 3.573968 6.9183659) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2733919e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.4624445e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5587705e-16) triclinic box = (0.074613687 0.042581634 0.10869165) to (5.9038029 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254036e-05 estimated relative force accuracy = 1.7537957e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0020545991 -4.6775156 -2326.0244 -4557.8585 -496.34249 2.5750194e-09 -0.053139828 8.2268653e-09 -4.6775156 -2326.0244 -4557.8585 -496.34249 2.5750194e-09 -0.053139828 8.2268653e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074632326 0.042581634 0.10869165) to (5.9052777 3.573968 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10869165) to (5.9052777 3.5748609 6.9200947) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.2749594e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.46281e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.5596597e-16) triclinic box = (0.074632326 0.042592272 0.10871881) to (5.9052777 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913053 estimated absolute RMS force accuracy = 2.5247652e-05 estimated relative force accuracy = 1.7533524e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0033822496 -4.6774865 -3103.0348 -5376.4129 -1362.4239 2.7654787e-09 0.0041554015 5.3930995e-09 -4.6774865 -3103.0348 -5376.4129 -1362.4239 2.7654787e-09 0.0041554015 5.3930995e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074650966 0.042592272 0.10871881) to (5.9067526 3.5748609 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10871881) to (5.9067526 3.5757537 6.9218234) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.276527e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4631754e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.560549e-16) triclinic box = (0.074650966 0.042602909 0.10874596) to (5.9067526 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241273e-05 estimated relative force accuracy = 1.7529094e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0046995302 -4.6774836 -3886.3923 -6191.9065 -2233.1913 1.0684025e-10 0.11162199 1.4967874e-08 -4.6774836 -3886.3923 -6191.9065 -2233.1913 1.0684025e-10 0.11162199 1.4967874e-08 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074669605 0.042602909 0.10874596) to (5.9082274 3.5757537 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10874596) to (5.9082274 3.5766465 6.9235521) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2780946e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4635408e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5614382e-16) triclinic box = (0.074669605 0.042613547 0.10877311) to (5.9082274 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912558 estimated absolute RMS force accuracy = 2.5234898e-05 estimated relative force accuracy = 1.7524667e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0060154611 -4.677475 -4666.4981 -7002.9494 -3102.3606 8.0669847e-09 0.16331702 6.6365963e-09 -4.677475 -4666.4981 -7002.9494 -3102.3606 8.0669847e-09 0.16331702 6.6365963e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074688245 0.042613547 0.10877311) to (5.9097022 3.5766465 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10877311) to (5.9097022 3.5775393 6.9252808) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2796621e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4639063e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5623275e-16) triclinic box = (0.074688245 0.042624184 0.10880026) to (5.9097022 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228528e-05 estimated relative force accuracy = 1.7520243e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0073423017 -4.677453 -5437.5849 -7812.7087 -3967.9174 -4.0203328e-09 -0.08754208 7.6809997e-09 -4.677453 -5437.5849 -7812.7087 -3967.9174 -4.0203328e-09 -0.08754208 7.6809997e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074706884 0.042624184 0.10880026) to (5.9111771 3.5775393 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10880026) to (5.9111771 3.5784322 6.9270096) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2812297e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4642717e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.5632167e-16) triclinic box = (0.074706884 0.042634821 0.10882742) to (5.9111771 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912063 estimated absolute RMS force accuracy = 2.5222163e-05 estimated relative force accuracy = 1.7515823e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0086699773 -4.6774361 -6211.7576 -8619.7259 -4822.5761 -2.7772366e-09 0.014497606 1.2384273e-08 -4.6774361 -6211.7576 -8619.7259 -4822.5761 -2.7772366e-09 0.014497606 1.2384273e-08 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074725524 0.042634821 0.10882742) to (5.9126519 3.5784322 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10882742) to (5.9126519 3.579325 6.9287383) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2827972e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4646371e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.564106e-16) triclinic box = (0.074725524 0.042645459 0.10885457) to (5.9126519 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215803e-05 estimated relative force accuracy = 1.7511406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.0099794088 -4.6774161 -6980.8293 -9422.5332 -5683.8156 -1.3397142e-09 0.081772991 7.5248378e-09 -4.6774161 -6980.8293 -9422.5332 -5683.8156 -1.3397142e-09 0.081772991 7.5248378e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074744163 0.042645459 0.10885457) to (5.9141268 3.579325 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10885457) to (5.9141268 3.5802178 6.930467) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2843648e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.4650025e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5649952e-16) triclinic box = (0.074744163 0.042656096 0.10888172) to (5.9141268 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209447e-05 estimated relative force accuracy = 1.7506992e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.011300993 -4.6773943 -7746.1074 -10222.002 -6540.1089 1.1744485e-08 -0.021289648 9.4287829e-09 -4.6773943 -7746.1074 -10222.002 -6540.1089 1.1744485e-08 -0.021289648 9.4287829e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074762803 0.042656096 0.10888172) to (5.9156016 3.5802178 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10888172) to (5.9156016 3.5811106 6.9321957) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2859324e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.465368e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5658845e-16) triclinic box = (0.074762803 0.042666734 0.10890887) to (5.9156016 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203096e-05 estimated relative force accuracy = 1.7502582e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.012626586 -4.6773722 -8511.0057 -11021.03 -7386.8965 2.9087279e-10 0.0052993694 1.678181e-09 -4.6773722 -8511.0057 -11021.03 -7386.8965 2.9087279e-10 0.0052993694 1.678181e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074781442 0.042666734 0.10890887) to (5.9170765 3.5811106 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10890887) to (5.9170765 3.5820034 6.9339245) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2874999e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4657334e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5667737e-16) triclinic box = (0.074781442 0.042677371 0.10893603) to (5.9170765 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911074 estimated absolute RMS force accuracy = 2.519675e-05 estimated relative force accuracy = 1.7498174e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.01393873 -4.6773415 -9270.8898 -11816.804 -8237.0594 5.2940796e-10 0.0028664312 1.042877e-08 -4.6773415 -9270.8898 -11816.804 -8237.0594 5.2940796e-10 0.0028664312 1.042877e-08 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074800081 0.042677371 0.10893603) to (5.9185513 3.5820034 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10893603) to (5.9185513 3.5828963 6.9356532) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2890675e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4660988e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5676629e-16) triclinic box = (0.074800081 0.042688009 0.10896318) to (5.9185513 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910827 estimated absolute RMS force accuracy = 2.5190409e-05 estimated relative force accuracy = 1.7493771e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.01525712 -4.6773201 -10031.058 -12608.985 -9084.5539 1.559932e-08 0.069368983 1.3229141e-08 -4.6773201 -10031.058 -12608.985 -9084.5539 1.559932e-08 0.069368983 1.3229141e-08 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90772 ave 90772 max 90772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90772 Ave neighs/atom = 3782.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074818721 0.042688009 0.10896318) to (5.9200262 3.5828963 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10896318) to (5.9200262 3.5837891 6.9373819) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2906351e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4664643e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5685522e-16) triclinic box = (0.074818721 0.042698646 0.10899033) to (5.9200262 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891058 estimated absolute RMS force accuracy = 2.5184072e-05 estimated relative force accuracy = 1.748937e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.016567631 -4.6772932 -10785.326 -13399.06 -9927.194 1.2630755e-09 -0.01737315 7.3008218e-09 -4.6772932 -10785.326 -13399.06 -9927.194 1.2630755e-09 -0.01737315 7.3008218e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07483736 0.042698646 0.10899033) to (5.921501 3.5837891 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10899033) to (5.921501 3.5846819 6.9391106) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2922026e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4668297e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5694414e-16) triclinic box = (0.07483736 0.042709283 0.10901748) to (5.921501 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910333 estimated absolute RMS force accuracy = 2.517774e-05 estimated relative force accuracy = 1.7484973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.017891373 -4.6772379 -11536.678 -14183.402 -10766.301 -5.5461175e-09 0.1858627 9.3387664e-10 -4.6772379 -11536.678 -14183.402 -10766.301 -5.5461175e-09 0.1858627 9.3387664e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074856 0.042709283 0.10901748) to (5.9229759 3.5846819 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10901748) to (5.9229759 3.5855747 6.9408394) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2937702e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4671951e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5703307e-16) triclinic box = (0.074856 0.042719921 0.10904464) to (5.9229759 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910086 estimated absolute RMS force accuracy = 2.5171413e-05 estimated relative force accuracy = 1.7480579e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.019201516 -4.6772306 -12290.149 -14970.856 -11604.863 1.4063644e-09 0.093730726 3.2763005e-09 -4.6772306 -12290.149 -14970.856 -11604.863 1.4063644e-09 0.093730726 3.2763005e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074874639 0.042719921 0.10904464) to (5.9244507 3.5855747 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10904464) to (5.9244507 3.5864676 6.9425681) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2953378e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.4675605e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5712199e-16) triclinic box = (0.074874639 0.042730558 0.10907179) to (5.9244507 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.516509e-05 estimated relative force accuracy = 1.7476188e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.020508193 -4.6771896 -13036.723 -15752.442 -12438.829 -1.9497644e-09 -0.04777375 7.0423501e-09 -4.6771896 -13036.723 -15752.442 -12438.829 -1.9497644e-09 -0.04777375 7.0423501e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074893279 0.042730558 0.10907179) to (5.9259255 3.5864676 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10907179) to (5.9259255 3.5873604 6.9442968) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2969053e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.467926e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5721092e-16) triclinic box = (0.074893279 0.042741196 0.10909894) to (5.9259255 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158772e-05 estimated relative force accuracy = 1.74718e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.021827999 -4.6771337 -13779.217 -16525.925 -13269.956 -2.2499245e-10 0.067242224 1.1950875e-08 -4.6771337 -13779.217 -16525.925 -13269.956 -2.2499245e-10 0.067242224 1.1950875e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90420 ave 90420 max 90420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90420 Ave neighs/atom = 3767.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074911918 0.042741196 0.10909894) to (5.9274004 3.5873604 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.10909894) to (5.9274004 3.5882532 6.9460256) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.2984729e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4682914e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5729984e-16) triclinic box = (0.074911918 0.042751833 0.1091261) to (5.9274004 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152459e-05 estimated relative force accuracy = 1.7467416e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.023148965 -4.6771077 -14523.451 -17304.451 -14096.855 -4.4498146e-09 -0.14582555 8.4570974e-09 -4.6771077 -14523.451 -17304.451 -14096.855 -4.4498146e-09 -0.14582555 8.4570974e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074930557 0.042751833 0.1091261) to (5.9288752 3.5882532 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.1091261) to (5.9288752 3.589146 6.9477543) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.3000405e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4686568e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5738877e-16) triclinic box = (0.074930557 0.042762471 0.10915325) to (5.9288752 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909099 estimated absolute RMS force accuracy = 2.5146151e-05 estimated relative force accuracy = 1.7463035e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 593 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 593 0.024455461 -4.6770566 -15261.864 -18076.809 -14920.522 1.6089585e-09 -0.068136611 1.2734888e-08 -4.6770566 -15261.864 -18076.809 -14920.522 1.6089585e-09 -0.068136611 1.2734888e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 33.746002403475884535 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074557769 0.042762471 0.10915325) to (5.8993783 3.589146 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.10915325) to (5.8993783 3.5712896 6.949483) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.301608e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4690223e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.5747769e-16) triclinic box = (0.074557769 0.042549722 0.1086102) to (5.8993783 3.5712896 6.9149085) with tilt (6.2702567e-15 -1.4617137e-07 -3.556992e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914044 estimated absolute RMS force accuracy = 2.5273217e-05 estimated relative force accuracy = 1.7551278e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 593 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6775217 42.945893 -2084.8207 2143.1128 2.1751742e-09 0.06373856 7.8952445e-09 -4.6775217 42.945893 -2084.8207 2143.1128 2.1751742e-09 0.06373856 7.8952445e-09 595 0 -4.6775217 41.668711 -2077.3849 2134.2182 -2.4438387e-09 0.011552275 1.1687772e-08 -4.6775217 41.668711 -2077.3849 2134.2182 -2.4438387e-09 0.011552275 1.1687772e-08 Loop time of 0.0435688 on 1 procs for 2 steps with 24 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 = -4.67752165978154 -4.6775217139698 -4.6775217139698 Force two-norm initial, final = 0.26109589 0.260085 Force max component initial, final = 0.18713024 0.18635247 Final line search alpha, max atom move = 4.1923243e-06 7.8125e-07 Iterations, force evaluations = 2 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039067 | 0.039067 | 0.039067 | 0.0 | 89.67 Bond | 6.261e-06 | 6.261e-06 | 6.261e-06 | 0.0 | 0.01 Kspace | 6.2046e-05 | 6.2046e-05 | 6.2046e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 4.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.844e-06 | 2.844e-06 | 2.844e-06 | 0.0 | 0.01 Other | | 0.002424 | | | 5.56 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273214e-05 estimated relative force accuracy = 1.7551276e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 595 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) = 20.64 | 20.64 | 20.64 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 595 0.0027306536 -4.6775217 41.663027 -2077.3849 2134.1991 -8.1675561e-09 0.01158228 1.5139709e-08 -4.6775217 41.663027 -2077.3849 2134.1991 -8.1675561e-09 0.01158228 1.5139709e-08 607 0.0027110405 -4.6775213 40.678064 -2082.1558 2134.7327 1.2141067e-08 0.10015665 7.3867355e-09 -4.6775213 40.678064 -2082.1558 2134.7327 1.2141067e-08 0.10015665 7.3867355e-09 Loop time of 0.0405457 on 1 procs for 12 steps with 24 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 = -4.67752171396729 -4.67752187478028 -4.67752128239702 Force two-norm initial, final = 0.0099939554 0.0099558597 Force max component initial, final = 0.0027306536 0.0027110405 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 | 0.038322 | 0.038322 | 0.038322 | 0.0 | 94.52 Bond | 4.34e-06 | 4.34e-06 | 4.34e-06 | 0.0 | 0.01 Kspace | 6.1184e-05 | 6.1184e-05 | 6.1184e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 4.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001688 | | | 0.42 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (0.074184617 0.042560449 0.10858893) to (5.8698818 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074184617 0.042347647 0.10858893) to (5.8698818 3.5534225 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074184617 0.042347647 0.10804598) to (5.8698818 3.5534225 6.8803551) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074184617 0.042347647 0.10804598) to (5.8698818 3.5534225 6.8803551) with tilt (6.2995827e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074184617 0.042347647 0.10804598) to (5.8698818 3.5534225 6.8803551) with tilt (6.2995827e-15 -1.445181e-07 -3.1357856e-16) triclinic box = (0.074184617 0.042347647 0.10804598) to (5.8698818 3.5534225 6.8803551) with tilt (6.2995827e-15 -1.445181e-07 -3.1201067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402193e-05 estimated relative force accuracy = 1.7640847e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.028600723 -4.6770442 16489.664 15090.033 20455.61 -4.2904213e-09 -0.16444295 1.0325455e-08 -4.6770442 16489.664 15090.033 20455.61 -4.2904213e-09 -0.16444295 1.0325455e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074203256 0.042347647 0.10804598) to (5.8713567 3.5534225 6.8803551) with tilt (6.2995827e-15 -1.445181e-07 -3.1201067e-16) triclinic box = (0.074203256 0.042358287 0.10804598) to (5.8713567 3.5543153 6.8803551) with tilt (6.2995827e-15 -1.445181e-07 -3.1201067e-16) triclinic box = (0.074203256 0.042358287 0.10807313) to (5.8713567 3.5543153 6.8820838) with tilt (6.2995827e-15 -1.445181e-07 -3.1201067e-16) triclinic box = (0.074203256 0.042358287 0.10807313) to (5.8713567 3.5543153 6.8820838) with tilt (6.3011655e-15 -1.445181e-07 -3.1201067e-16) triclinic box = (0.074203256 0.042358287 0.10807313) to (5.8713567 3.5543153 6.8820838) with tilt (6.3011655e-15 -1.4455441e-07 -3.1201067e-16) triclinic box = (0.074203256 0.042358287 0.10807313) to (5.8713567 3.5543153 6.8820838) with tilt (6.3011655e-15 -1.4455441e-07 -3.1208906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.5395698e-05 estimated relative force accuracy = 1.7636336e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.02725916 -4.6771079 15636.581 14198.655 19503.651 -8.5386491e-09 -0.13575002 1.7802271e-08 -4.6771079 15636.581 14198.655 19503.651 -8.5386491e-09 -0.13575002 1.7802271e-08 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92988 ave 92988 max 92988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92988 Ave neighs/atom = 3874.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074221896 0.042358287 0.10807313) to (5.8728315 3.5543153 6.8820838) with tilt (6.3011655e-15 -1.4455441e-07 -3.1208906e-16) triclinic box = (0.074221896 0.042368927 0.10807313) to (5.8728315 3.5552081 6.8820838) with tilt (6.3011655e-15 -1.4455441e-07 -3.1208906e-16) triclinic box = (0.074221896 0.042368927 0.10810028) to (5.8728315 3.5552081 6.8838126) with tilt (6.3011655e-15 -1.4455441e-07 -3.1208906e-16) triclinic box = (0.074221896 0.042368927 0.10810028) to (5.8728315 3.5552081 6.8838126) with tilt (6.3027483e-15 -1.4455441e-07 -3.1208906e-16) triclinic box = (0.074221896 0.042368927 0.10810028) to (5.8728315 3.5552081 6.8838126) with tilt (6.3027483e-15 -1.4459072e-07 -3.1208906e-16) triclinic box = (0.074221896 0.042368927 0.10810028) to (5.8728315 3.5552081 6.8838126) with tilt (6.3027483e-15 -1.4459072e-07 -3.1216746e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.5389208e-05 estimated relative force accuracy = 1.7631829e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.025925524 -4.6771482 14786.811 13315.285 18561.166 -1.7922104e-08 0.10724755 6.8962434e-09 -4.6771482 14786.811 13315.285 18561.166 -1.7922104e-08 0.10724755 6.8962434e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074240535 0.042368927 0.10810028) to (5.8743063 3.5552081 6.8838126) with tilt (6.3027483e-15 -1.4459072e-07 -3.1216746e-16) triclinic box = (0.074240535 0.042379568 0.10810028) to (5.8743063 3.5561009 6.8838126) with tilt (6.3027483e-15 -1.4459072e-07 -3.1216746e-16) triclinic box = (0.074240535 0.042379568 0.10812742) to (5.8743063 3.5561009 6.8855413) with tilt (6.3027483e-15 -1.4459072e-07 -3.1216746e-16) triclinic box = (0.074240535 0.042379568 0.10812742) to (5.8743063 3.5561009 6.8855413) with tilt (6.3043311e-15 -1.4459072e-07 -3.1216746e-16) triclinic box = (0.074240535 0.042379568 0.10812742) to (5.8743063 3.5561009 6.8855413) with tilt (6.3043311e-15 -1.4462704e-07 -3.1216746e-16) triclinic box = (0.074240535 0.042379568 0.10812742) to (5.8743063 3.5561009 6.8855413) with tilt (6.3043311e-15 -1.4462704e-07 -3.1224585e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382723e-05 estimated relative force accuracy = 1.7627325e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.024592711 -4.6771758 13949.251 12435.744 17630.127 1.9547133e-09 0.071391463 8.083833e-09 -4.6771758 13949.251 12435.744 17630.127 1.9547133e-09 0.071391463 8.083833e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074259174 0.042379568 0.10812742) to (5.8757812 3.5561009 6.8855413) with tilt (6.3043311e-15 -1.4462704e-07 -3.1224585e-16) triclinic box = (0.074259174 0.042390208 0.10812742) to (5.8757812 3.5569937 6.8855413) with tilt (6.3043311e-15 -1.4462704e-07 -3.1224585e-16) triclinic box = (0.074259174 0.042390208 0.10815457) to (5.8757812 3.5569937 6.88727) with tilt (6.3043311e-15 -1.4462704e-07 -3.1224585e-16) triclinic box = (0.074259174 0.042390208 0.10815457) to (5.8757812 3.5569937 6.88727) with tilt (6.3059139e-15 -1.4462704e-07 -3.1224585e-16) triclinic box = (0.074259174 0.042390208 0.10815457) to (5.8757812 3.5569937 6.88727) with tilt (6.3059139e-15 -1.4466335e-07 -3.1224585e-16) triclinic box = (0.074259174 0.042390208 0.10815457) to (5.8757812 3.5569937 6.88727) with tilt (6.3059139e-15 -1.4466335e-07 -3.1232425e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376242e-05 estimated relative force accuracy = 1.7622825e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.023252856 -4.6772296 13102.383 11556.278 16683.031 9.6633479e-09 -0.020129532 1.2213005e-08 -4.6772296 13102.383 11556.278 16683.031 9.6633479e-09 -0.020129532 1.2213005e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074277814 0.042390208 0.10815457) to (5.877256 3.5569937 6.88727) with tilt (6.3059139e-15 -1.4466335e-07 -3.1232425e-16) triclinic box = (0.074277814 0.042400848 0.10815457) to (5.877256 3.5578866 6.88727) with tilt (6.3059139e-15 -1.4466335e-07 -3.1232425e-16) triclinic box = (0.074277814 0.042400848 0.10818172) to (5.877256 3.5578866 6.8889988) with tilt (6.3059139e-15 -1.4466335e-07 -3.1232425e-16) triclinic box = (0.074277814 0.042400848 0.10818172) to (5.877256 3.5578866 6.8889988) with tilt (6.3074967e-15 -1.4466335e-07 -3.1232425e-16) triclinic box = (0.074277814 0.042400848 0.10818172) to (5.877256 3.5578866 6.8889988) with tilt (6.3074967e-15 -1.4469966e-07 -3.1232425e-16) triclinic box = (0.074277814 0.042400848 0.10818172) to (5.877256 3.5578866 6.8889988) with tilt (6.3074967e-15 -1.4469966e-07 -3.1240264e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917768 estimated absolute RMS force accuracy = 2.5369767e-05 estimated relative force accuracy = 1.7618328e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.021913536 -4.6772635 12263.71 10682 15753.526 -2.9091392e-09 -0.21384671 1.3637909e-08 -4.6772635 12263.71 10682 15753.526 -2.9091392e-09 -0.21384671 1.3637909e-08 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92740 ave 92740 max 92740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92740 Ave neighs/atom = 3864.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074296453 0.042400848 0.10818172) to (5.8787309 3.5578866 6.8889988) with tilt (6.3074967e-15 -1.4469966e-07 -3.1240264e-16) triclinic box = (0.074296453 0.042411488 0.10818172) to (5.8787309 3.5587794 6.8889988) with tilt (6.3074967e-15 -1.4469966e-07 -3.1240264e-16) triclinic box = (0.074296453 0.042411488 0.10820887) to (5.8787309 3.5587794 6.8907275) with tilt (6.3074967e-15 -1.4469966e-07 -3.1240264e-16) triclinic box = (0.074296453 0.042411488 0.10820887) to (5.8787309 3.5587794 6.8907275) with tilt (6.3090795e-15 -1.4469966e-07 -3.1240264e-16) triclinic box = (0.074296453 0.042411488 0.10820887) to (5.8787309 3.5587794 6.8907275) with tilt (6.3090795e-15 -1.4473597e-07 -3.1240264e-16) triclinic box = (0.074296453 0.042411488 0.10820887) to (5.8787309 3.5587794 6.8907275) with tilt (6.3090795e-15 -1.4473597e-07 -3.1248104e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363296e-05 estimated relative force accuracy = 1.7613835e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.020578246 -4.6772896 11430.96 9808.8367 14826.649 -8.6045638e-09 0.075084596 7.008985e-09 -4.6772896 11430.96 9808.8367 14826.649 -8.6045638e-09 0.075084596 7.008985e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074315092 0.042411488 0.10820887) to (5.8802057 3.5587794 6.8907275) with tilt (6.3090795e-15 -1.4473597e-07 -3.1248104e-16) triclinic box = (0.074315092 0.042422128 0.10820887) to (5.8802057 3.5596722 6.8907275) with tilt (6.3090795e-15 -1.4473597e-07 -3.1248104e-16) triclinic box = (0.074315092 0.042422128 0.10823601) to (5.8802057 3.5596722 6.8924562) with tilt (6.3090795e-15 -1.4473597e-07 -3.1248104e-16) triclinic box = (0.074315092 0.042422128 0.10823601) to (5.8802057 3.5596722 6.8924562) with tilt (6.3106623e-15 -1.4473597e-07 -3.1248104e-16) triclinic box = (0.074315092 0.042422128 0.10823601) to (5.8802057 3.5596722 6.8924562) with tilt (6.3106623e-15 -1.4477228e-07 -3.1248104e-16) triclinic box = (0.074315092 0.042422128 0.10823601) to (5.8802057 3.5596722 6.8924562) with tilt (6.3106623e-15 -1.4477228e-07 -3.1255943e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356831e-05 estimated relative force accuracy = 1.7609344e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.019252653 -4.6773237 10595.419 8942.5384 13893.51 7.3767783e-09 -0.081738497 8.7730453e-09 -4.6773237 10595.419 8942.5384 13893.51 7.3767783e-09 -0.081738497 8.7730453e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074333732 0.042422128 0.10823601) to (5.8816806 3.5596722 6.8924562) with tilt (6.3106623e-15 -1.4477228e-07 -3.1255943e-16) triclinic box = (0.074333732 0.042432768 0.10823601) to (5.8816806 3.560565 6.8924562) with tilt (6.3106623e-15 -1.4477228e-07 -3.1255943e-16) triclinic box = (0.074333732 0.042432768 0.10826316) to (5.8816806 3.560565 6.894185) with tilt (6.3106623e-15 -1.4477228e-07 -3.1255943e-16) triclinic box = (0.074333732 0.042432768 0.10826316) to (5.8816806 3.560565 6.894185) with tilt (6.3122452e-15 -1.4477228e-07 -3.1255943e-16) triclinic box = (0.074333732 0.042432768 0.10826316) to (5.8816806 3.560565 6.894185) with tilt (6.3122452e-15 -1.4480859e-07 -3.1255943e-16) triclinic box = (0.074333732 0.042432768 0.10826316) to (5.8816806 3.560565 6.894185) with tilt (6.3122452e-15 -1.4480859e-07 -3.1263783e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917022 estimated absolute RMS force accuracy = 2.535037e-05 estimated relative force accuracy = 1.7604857e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.017914034 -4.6773492 9770.0487 8074.4393 12975.53 -2.4665539e-09 -0.10081091 7.4376635e-09 -4.6773492 9770.0487 8074.4393 12975.53 -2.4665539e-09 -0.10081091 7.4376635e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074352371 0.042432768 0.10826316) to (5.8831554 3.560565 6.894185) with tilt (6.3122452e-15 -1.4480859e-07 -3.1263783e-16) triclinic box = (0.074352371 0.042443408 0.10826316) to (5.8831554 3.5614578 6.894185) with tilt (6.3122452e-15 -1.4480859e-07 -3.1263783e-16) triclinic box = (0.074352371 0.042443408 0.10829031) to (5.8831554 3.5614578 6.8959137) with tilt (6.3122452e-15 -1.4480859e-07 -3.1263783e-16) triclinic box = (0.074352371 0.042443408 0.10829031) to (5.8831554 3.5614578 6.8959137) with tilt (6.313828e-15 -1.4480859e-07 -3.1263783e-16) triclinic box = (0.074352371 0.042443408 0.10829031) to (5.8831554 3.5614578 6.8959137) with tilt (6.313828e-15 -1.448449e-07 -3.1263783e-16) triclinic box = (0.074352371 0.042443408 0.10829031) to (5.8831554 3.5614578 6.8959137) with tilt (6.313828e-15 -1.448449e-07 -3.1271622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343914e-05 estimated relative force accuracy = 1.7600374e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.016573966 -4.6773817 8940.3553 7207.9703 12053.079 -4.7834422e-09 -0.11630291 5.636121e-09 -4.6773817 8940.3553 7207.9703 12053.079 -4.7834422e-09 -0.11630291 5.636121e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92532 ave 92532 max 92532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92532 Ave neighs/atom = 3855.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07437101 0.042443408 0.10829031) to (5.8846303 3.5614578 6.8959137) with tilt (6.313828e-15 -1.448449e-07 -3.1271622e-16) triclinic box = (0.07437101 0.042454048 0.10829031) to (5.8846303 3.5623507 6.8959137) with tilt (6.313828e-15 -1.448449e-07 -3.1271622e-16) triclinic box = (0.07437101 0.042454048 0.10831745) to (5.8846303 3.5623507 6.8976424) with tilt (6.313828e-15 -1.448449e-07 -3.1271622e-16) triclinic box = (0.07437101 0.042454048 0.10831745) to (5.8846303 3.5623507 6.8976424) with tilt (6.3154108e-15 -1.448449e-07 -3.1271622e-16) triclinic box = (0.07437101 0.042454048 0.10831745) to (5.8846303 3.5623507 6.8976424) with tilt (6.3154108e-15 -1.4488121e-07 -3.1271622e-16) triclinic box = (0.07437101 0.042454048 0.10831745) to (5.8846303 3.5623507 6.8976424) with tilt (6.3154108e-15 -1.4488121e-07 -3.1279461e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.5337462e-05 estimated relative force accuracy = 1.7595894e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.015252732 -4.6774047 8115.2604 6351.5262 11135.228 1.9715488e-09 0.048766024 8.8340234e-09 -4.6774047 8115.2604 6351.5262 11135.228 1.9715488e-09 0.048766024 8.8340234e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92468 ave 92468 max 92468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92468 Ave neighs/atom = 3852.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07438965 0.042454048 0.10831745) to (5.8861051 3.5623507 6.8976424) with tilt (6.3154108e-15 -1.4488121e-07 -3.1279461e-16) triclinic box = (0.07438965 0.042464688 0.10831745) to (5.8861051 3.5632435 6.8976424) with tilt (6.3154108e-15 -1.4488121e-07 -3.1279461e-16) triclinic box = (0.07438965 0.042464688 0.1083446) to (5.8861051 3.5632435 6.8993711) with tilt (6.3154108e-15 -1.4488121e-07 -3.1279461e-16) triclinic box = (0.07438965 0.042464688 0.1083446) to (5.8861051 3.5632435 6.8993711) with tilt (6.3169936e-15 -1.4488121e-07 -3.1279461e-16) triclinic box = (0.07438965 0.042464688 0.1083446) to (5.8861051 3.5632435 6.8993711) with tilt (6.3169936e-15 -1.4491752e-07 -3.1279461e-16) triclinic box = (0.07438965 0.042464688 0.1083446) to (5.8861051 3.5632435 6.8993711) with tilt (6.3169936e-15 -1.4491752e-07 -3.1287301e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331016e-05 estimated relative force accuracy = 1.7591417e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.013919347 -4.6774158 7298.1192 5497.6419 10223.643 5.883923e-09 0.046153823 3.992576e-09 -4.6774158 7298.1192 5497.6419 10223.643 5.883923e-09 0.046153823 3.992576e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074408289 0.042464688 0.1083446) to (5.8875799 3.5632435 6.8993711) with tilt (6.3169936e-15 -1.4491752e-07 -3.1287301e-16) triclinic box = (0.074408289 0.042475329 0.1083446) to (5.8875799 3.5641363 6.8993711) with tilt (6.3169936e-15 -1.4491752e-07 -3.1287301e-16) triclinic box = (0.074408289 0.042475329 0.10837175) to (5.8875799 3.5641363 6.9010999) with tilt (6.3169936e-15 -1.4491752e-07 -3.1287301e-16) triclinic box = (0.074408289 0.042475329 0.10837175) to (5.8875799 3.5641363 6.9010999) with tilt (6.3185764e-15 -1.4491752e-07 -3.1287301e-16) triclinic box = (0.074408289 0.042475329 0.10837175) to (5.8875799 3.5641363 6.9010999) with tilt (6.3185764e-15 -1.4495384e-07 -3.1287301e-16) triclinic box = (0.074408289 0.042475329 0.10837175) to (5.8875799 3.5641363 6.9010999) with tilt (6.3185764e-15 -1.4495384e-07 -3.129514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324574e-05 estimated relative force accuracy = 1.7586944e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.012584351 -4.6774465 6480.099 4640.2796 9314.2553 -8.9372129e-10 0.031705721 7.8891895e-09 -4.6774465 6480.099 4640.2796 9314.2553 -8.9372129e-10 0.031705721 7.8891895e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074426928 0.042475329 0.10837175) to (5.8890548 3.5641363 6.9010999) with tilt (6.3185764e-15 -1.4495384e-07 -3.129514e-16) triclinic box = (0.074426928 0.042485969 0.10837175) to (5.8890548 3.5650291 6.9010999) with tilt (6.3185764e-15 -1.4495384e-07 -3.129514e-16) triclinic box = (0.074426928 0.042485969 0.1083989) to (5.8890548 3.5650291 6.9028286) with tilt (6.3185764e-15 -1.4495384e-07 -3.129514e-16) triclinic box = (0.074426928 0.042485969 0.1083989) to (5.8890548 3.5650291 6.9028286) with tilt (6.3201592e-15 -1.4495384e-07 -3.129514e-16) triclinic box = (0.074426928 0.042485969 0.1083989) to (5.8890548 3.5650291 6.9028286) with tilt (6.3201592e-15 -1.4499015e-07 -3.129514e-16) triclinic box = (0.074426928 0.042485969 0.1083989) to (5.8890548 3.5650291 6.9028286) with tilt (6.3201592e-15 -1.4499015e-07 -3.130298e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.5318138e-05 estimated relative force accuracy = 1.7582473e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.011256083 -4.6774586 5662.873 3791.2995 8402.7624 -8.3350983e-09 0.016034313 2.3241631e-09 -4.6774586 5662.873 3791.2995 8402.7624 -8.3350983e-09 0.016034313 2.3241631e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074445568 0.042485969 0.1083989) to (5.8905296 3.5650291 6.9028286) with tilt (6.3201592e-15 -1.4499015e-07 -3.130298e-16) triclinic box = (0.074445568 0.042496609 0.1083989) to (5.8905296 3.5659219 6.9028286) with tilt (6.3201592e-15 -1.4499015e-07 -3.130298e-16) triclinic box = (0.074445568 0.042496609 0.10842604) to (5.8905296 3.5659219 6.9045573) with tilt (6.3201592e-15 -1.4499015e-07 -3.130298e-16) triclinic box = (0.074445568 0.042496609 0.10842604) to (5.8905296 3.5659219 6.9045573) with tilt (6.321742e-15 -1.4499015e-07 -3.130298e-16) triclinic box = (0.074445568 0.042496609 0.10842604) to (5.8905296 3.5659219 6.9045573) with tilt (6.321742e-15 -1.4502646e-07 -3.130298e-16) triclinic box = (0.074445568 0.042496609 0.10842604) to (5.8905296 3.5659219 6.9045573) with tilt (6.321742e-15 -1.4502646e-07 -3.1310819e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311706e-05 estimated relative force accuracy = 1.7578007e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0099322585 -4.67747 4854.6007 2945.0228 7500.2109 2.1029067e-09 0.021250036 1.0505484e-08 -4.67747 4854.6007 2945.0228 7500.2109 2.1029067e-09 0.021250036 1.0505484e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074464207 0.042496609 0.10842604) to (5.8920045 3.5659219 6.9045573) with tilt (6.321742e-15 -1.4502646e-07 -3.1310819e-16) triclinic box = (0.074464207 0.042507249 0.10842604) to (5.8920045 3.5668148 6.9045573) with tilt (6.321742e-15 -1.4502646e-07 -3.1310819e-16) triclinic box = (0.074464207 0.042507249 0.10845319) to (5.8920045 3.5668148 6.9062861) with tilt (6.321742e-15 -1.4502646e-07 -3.1310819e-16) triclinic box = (0.074464207 0.042507249 0.10845319) to (5.8920045 3.5668148 6.9062861) with tilt (6.3233248e-15 -1.4502646e-07 -3.1310819e-16) triclinic box = (0.074464207 0.042507249 0.10845319) to (5.8920045 3.5668148 6.9062861) with tilt (6.3233248e-15 -1.4506277e-07 -3.1310819e-16) triclinic box = (0.074464207 0.042507249 0.10845319) to (5.8920045 3.5668148 6.9062861) with tilt (6.3233248e-15 -1.4506277e-07 -3.1318659e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305278e-05 estimated relative force accuracy = 1.7573543e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0086019388 -4.6774894 4043.2943 2096.5167 6598.9336 -1.8243994e-08 0.11921312 1.3628007e-08 -4.6774894 4043.2943 2096.5167 6598.9336 -1.8243994e-08 0.11921312 1.3628007e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074482847 0.042507249 0.10845319) to (5.8934793 3.5668148 6.9062861) with tilt (6.3233248e-15 -1.4506277e-07 -3.1318659e-16) triclinic box = (0.074482847 0.042517889 0.10845319) to (5.8934793 3.5677076 6.9062861) with tilt (6.3233248e-15 -1.4506277e-07 -3.1318659e-16) triclinic box = (0.074482847 0.042517889 0.10848034) to (5.8934793 3.5677076 6.9080148) with tilt (6.3233248e-15 -1.4506277e-07 -3.1318659e-16) triclinic box = (0.074482847 0.042517889 0.10848034) to (5.8934793 3.5677076 6.9080148) with tilt (6.3249076e-15 -1.4506277e-07 -3.1318659e-16) triclinic box = (0.074482847 0.042517889 0.10848034) to (5.8934793 3.5677076 6.9080148) with tilt (6.3249076e-15 -1.4509908e-07 -3.1318659e-16) triclinic box = (0.074482847 0.042517889 0.10848034) to (5.8934793 3.5677076 6.9080148) with tilt (6.3249076e-15 -1.4509908e-07 -3.1326498e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298856e-05 estimated relative force accuracy = 1.7569083e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0072640095 -4.6774873 3239.7313 1256.2612 5700.7029 1.6644221e-09 -0.028366624 9.977898e-09 -4.6774873 3239.7313 1256.2612 5700.7029 1.6644221e-09 -0.028366624 9.977898e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074501486 0.042517889 0.10848034) to (5.8949542 3.5677076 6.9080148) with tilt (6.3249076e-15 -1.4509908e-07 -3.1326498e-16) triclinic box = (0.074501486 0.042528529 0.10848034) to (5.8949542 3.5686004 6.9080148) with tilt (6.3249076e-15 -1.4509908e-07 -3.1326498e-16) triclinic box = (0.074501486 0.042528529 0.10850749) to (5.8949542 3.5686004 6.9097435) with tilt (6.3249076e-15 -1.4509908e-07 -3.1326498e-16) triclinic box = (0.074501486 0.042528529 0.10850749) to (5.8949542 3.5686004 6.9097435) with tilt (6.3264904e-15 -1.4509908e-07 -3.1326498e-16) triclinic box = (0.074501486 0.042528529 0.10850749) to (5.8949542 3.5686004 6.9097435) with tilt (6.3264904e-15 -1.4513539e-07 -3.1326498e-16) triclinic box = (0.074501486 0.042528529 0.10850749) to (5.8949542 3.5686004 6.9097435) with tilt (6.3264904e-15 -1.4513539e-07 -3.1334338e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292438e-05 estimated relative force accuracy = 1.7564626e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0060043145 -4.6775079 2433.5345 417.61338 4801.3081 3.5983631e-10 -0.095155872 6.9772875e-09 -4.6775079 2433.5345 417.61338 4801.3081 3.5983631e-10 -0.095155872 6.9772875e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074520125 0.042528529 0.10850749) to (5.896429 3.5686004 6.9097435) with tilt (6.3264904e-15 -1.4513539e-07 -3.1334338e-16) triclinic box = (0.074520125 0.042539169 0.10850749) to (5.896429 3.5694932 6.9097435) with tilt (6.3264904e-15 -1.4513539e-07 -3.1334338e-16) triclinic box = (0.074520125 0.042539169 0.10853463) to (5.896429 3.5694932 6.9114723) with tilt (6.3264904e-15 -1.4513539e-07 -3.1334338e-16) triclinic box = (0.074520125 0.042539169 0.10853463) to (5.896429 3.5694932 6.9114723) with tilt (6.3280733e-15 -1.4513539e-07 -3.1334338e-16) triclinic box = (0.074520125 0.042539169 0.10853463) to (5.896429 3.5694932 6.9114723) with tilt (6.3280733e-15 -1.451717e-07 -3.1334338e-16) triclinic box = (0.074520125 0.042539169 0.10853463) to (5.896429 3.5694932 6.9114723) with tilt (6.3280733e-15 -1.451717e-07 -3.1342177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286026e-05 estimated relative force accuracy = 1.7560173e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.004898307 -4.6775084 1635.0237 -418.59486 3915.4282 -5.5094375e-11 -0.078989398 1.3128153e-09 -4.6775084 1635.0237 -418.59486 3915.4282 -5.5094375e-11 -0.078989398 1.3128153e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074538765 0.042539169 0.10853463) to (5.8979039 3.5694932 6.9114723) with tilt (6.3280733e-15 -1.451717e-07 -3.1342177e-16) triclinic box = (0.074538765 0.042549809 0.10853463) to (5.8979039 3.570386 6.9114723) with tilt (6.3280733e-15 -1.451717e-07 -3.1342177e-16) triclinic box = (0.074538765 0.042549809 0.10856178) to (5.8979039 3.570386 6.913201) with tilt (6.3280733e-15 -1.451717e-07 -3.1342177e-16) triclinic box = (0.074538765 0.042549809 0.10856178) to (5.8979039 3.570386 6.913201) with tilt (6.3296561e-15 -1.451717e-07 -3.1342177e-16) triclinic box = (0.074538765 0.042549809 0.10856178) to (5.8979039 3.570386 6.913201) with tilt (6.3296561e-15 -1.4520801e-07 -3.1342177e-16) triclinic box = (0.074538765 0.042549809 0.10856178) to (5.8979039 3.570386 6.913201) with tilt (6.3296561e-15 -1.4520801e-07 -3.1350017e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279618e-05 estimated relative force accuracy = 1.7555723e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0038116369 -4.6775083 839.44946 -1252.5381 3024.2332 5.2024134e-09 0.0057646192 2.3773975e-09 -4.6775083 839.44946 -1252.5381 3024.2332 5.2024134e-09 0.0057646192 2.3773975e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074557404 0.042549809 0.10856178) to (5.8993787 3.570386 6.913201) with tilt (6.3296561e-15 -1.4520801e-07 -3.1350017e-16) triclinic box = (0.074557404 0.042560449 0.10856178) to (5.8993787 3.5712789 6.913201) with tilt (6.3296561e-15 -1.4520801e-07 -3.1350017e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3296561e-15 -1.4520801e-07 -3.1350017e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4520801e-07 -3.1350017e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1350017e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273214e-05 estimated relative force accuracy = 1.7551276e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0027110453 -4.6775213 40.678064 -2082.1558 2134.7327 9.8259143e-09 0.10015642 6.4956195e-09 -4.6775213 40.678064 -2082.1558 2134.7327 9.8259143e-09 0.10015642 6.4956195e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074576043 0.042560449 0.10858893) to (5.9008535 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074576043 0.04257109 0.10858893) to (5.9008535 3.5721717 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074576043 0.04257109 0.10861607) to (5.9008535 3.5721717 6.9166585) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074576043 0.04257109 0.10861607) to (5.9008535 3.5721717 6.9166585) with tilt (6.3328217e-15 -1.4524432e-07 -3.1357856e-16) triclinic box = (0.074576043 0.04257109 0.10861607) to (5.9008535 3.5721717 6.9166585) with tilt (6.3328217e-15 -1.4528064e-07 -3.1357856e-16) triclinic box = (0.074576043 0.04257109 0.10861607) to (5.9008535 3.5721717 6.9166585) with tilt (6.3328217e-15 -1.4528064e-07 -3.1365696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913796 estimated absolute RMS force accuracy = 2.5266816e-05 estimated relative force accuracy = 1.7546833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0020154588 -4.6775146 -750.50546 -2911.1802 1255.8899 -2.1426969e-09 0.072834686 1.1295751e-08 -4.6775146 -750.50546 -2911.1802 1255.8899 -2.1426969e-09 0.072834686 1.1295751e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074594683 0.04257109 0.10861607) to (5.9023284 3.5721717 6.9166585) with tilt (6.3328217e-15 -1.4528064e-07 -3.1365696e-16) triclinic box = (0.074594683 0.04258173 0.10861607) to (5.9023284 3.5730645 6.9166585) with tilt (6.3328217e-15 -1.4528064e-07 -3.1365696e-16) triclinic box = (0.074594683 0.04258173 0.10864322) to (5.9023284 3.5730645 6.9183872) with tilt (6.3328217e-15 -1.4528064e-07 -3.1365696e-16) triclinic box = (0.074594683 0.04258173 0.10864322) to (5.9023284 3.5730645 6.9183872) with tilt (6.3344045e-15 -1.4528064e-07 -3.1365696e-16) triclinic box = (0.074594683 0.04258173 0.10864322) to (5.9023284 3.5730645 6.9183872) with tilt (6.3344045e-15 -1.4531695e-07 -3.1365696e-16) triclinic box = (0.074594683 0.04258173 0.10864322) to (5.9023284 3.5730645 6.9183872) with tilt (6.3344045e-15 -1.4531695e-07 -3.1373535e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260422e-05 estimated relative force accuracy = 1.7542392e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.00194376 -4.6774975 -1536.7892 -3732.2166 380.5482 -3.8410155e-10 0.013220761 8.6610244e-09 -4.6774975 -1536.7892 -3732.2166 380.5482 -3.8410155e-10 0.013220761 8.6610244e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91716 ave 91716 max 91716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91716 Ave neighs/atom = 3821.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074613322 0.04258173 0.10864322) to (5.9038032 3.5730645 6.9183872) with tilt (6.3344045e-15 -1.4531695e-07 -3.1373535e-16) triclinic box = (0.074613322 0.04259237 0.10864322) to (5.9038032 3.5739573 6.9183872) with tilt (6.3344045e-15 -1.4531695e-07 -3.1373535e-16) triclinic box = (0.074613322 0.04259237 0.10867037) to (5.9038032 3.5739573 6.9201159) with tilt (6.3344045e-15 -1.4531695e-07 -3.1373535e-16) triclinic box = (0.074613322 0.04259237 0.10867037) to (5.9038032 3.5739573 6.9201159) with tilt (6.3359873e-15 -1.4531695e-07 -3.1373535e-16) triclinic box = (0.074613322 0.04259237 0.10867037) to (5.9038032 3.5739573 6.9201159) with tilt (6.3359873e-15 -1.4535326e-07 -3.1373535e-16) triclinic box = (0.074613322 0.04259237 0.10867037) to (5.9038032 3.5739573 6.9201159) with tilt (6.3359873e-15 -1.4535326e-07 -3.1381375e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254034e-05 estimated relative force accuracy = 1.7537956e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0020113696 -4.6775156 -2327.9564 -4555.2664 -504.61903 -6.456245e-09 0.22938263 4.7560883e-09 -4.6775156 -2327.9564 -4555.2664 -504.61903 -6.456245e-09 0.22938263 4.7560883e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074631961 0.04259237 0.10867037) to (5.9052781 3.5739573 6.9201159) with tilt (6.3359873e-15 -1.4535326e-07 -3.1381375e-16) triclinic box = (0.074631961 0.04260301 0.10867037) to (5.9052781 3.5748501 6.9201159) with tilt (6.3359873e-15 -1.4535326e-07 -3.1381375e-16) triclinic box = (0.074631961 0.04260301 0.10869752) to (5.9052781 3.5748501 6.9218447) with tilt (6.3359873e-15 -1.4535326e-07 -3.1381375e-16) triclinic box = (0.074631961 0.04260301 0.10869752) to (5.9052781 3.5748501 6.9218447) with tilt (6.3375701e-15 -1.4535326e-07 -3.1381375e-16) triclinic box = (0.074631961 0.04260301 0.10869752) to (5.9052781 3.5748501 6.9218447) with tilt (6.3375701e-15 -1.4538957e-07 -3.1381375e-16) triclinic box = (0.074631961 0.04260301 0.10869752) to (5.9052781 3.5748501 6.9218447) with tilt (6.3375701e-15 -1.4538957e-07 -3.1389214e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913053 estimated absolute RMS force accuracy = 2.5247649e-05 estimated relative force accuracy = 1.7533522e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0033383623 -4.6774861 -3105.2002 -5373.3796 -1370.9366 8.7557801e-09 0.22635328 3.5398485e-09 -4.6774861 -3105.2002 -5373.3796 -1370.9366 8.7557801e-09 0.22635328 3.5398485e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074650601 0.04260301 0.10869752) to (5.9067529 3.5748501 6.9218447) with tilt (6.3375701e-15 -1.4538957e-07 -3.1389214e-16) triclinic box = (0.074650601 0.04261365 0.10869752) to (5.9067529 3.575743 6.9218447) with tilt (6.3375701e-15 -1.4538957e-07 -3.1389214e-16) triclinic box = (0.074650601 0.04261365 0.10872466) to (5.9067529 3.575743 6.9235734) with tilt (6.3375701e-15 -1.4538957e-07 -3.1389214e-16) triclinic box = (0.074650601 0.04261365 0.10872466) to (5.9067529 3.575743 6.9235734) with tilt (6.3391529e-15 -1.4538957e-07 -3.1389214e-16) triclinic box = (0.074650601 0.04261365 0.10872466) to (5.9067529 3.575743 6.9235734) with tilt (6.3391529e-15 -1.4542588e-07 -3.1389214e-16) triclinic box = (0.074650601 0.04261365 0.10872466) to (5.9067529 3.575743 6.9235734) with tilt (6.3391529e-15 -1.4542588e-07 -3.1397053e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.524127e-05 estimated relative force accuracy = 1.7529092e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0046563461 -4.6774853 -3888.7732 -6189.6397 -2241.8741 -9.8895797e-09 -0.091535524 4.8939502e-09 -4.6774853 -3888.7732 -6189.6397 -2241.8741 -9.8895797e-09 -0.091535524 4.8939502e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07466924 0.04261365 0.10872466) to (5.9082278 3.575743 6.9235734) with tilt (6.3391529e-15 -1.4542588e-07 -3.1397053e-16) triclinic box = (0.07466924 0.04262429 0.10872466) to (5.9082278 3.5766358 6.9235734) with tilt (6.3391529e-15 -1.4542588e-07 -3.1397053e-16) triclinic box = (0.07466924 0.04262429 0.10875181) to (5.9082278 3.5766358 6.9253021) with tilt (6.3391529e-15 -1.4542588e-07 -3.1397053e-16) triclinic box = (0.07466924 0.04262429 0.10875181) to (5.9082278 3.5766358 6.9253021) with tilt (6.3407357e-15 -1.4542588e-07 -3.1397053e-16) triclinic box = (0.07466924 0.04262429 0.10875181) to (5.9082278 3.5766358 6.9253021) with tilt (6.3407357e-15 -1.4546219e-07 -3.1397053e-16) triclinic box = (0.07466924 0.04262429 0.10875181) to (5.9082278 3.5766358 6.9253021) with tilt (6.3407357e-15 -1.4546219e-07 -3.1404893e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234895e-05 estimated relative force accuracy = 1.7524665e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0059722435 -4.6774746 -4669.0105 -6999.5298 -3110.6215 -8.6325044e-09 0.052487107 5.3721687e-09 -4.6774746 -4669.0105 -6999.5298 -3110.6215 -8.6325044e-09 0.052487107 5.3721687e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074687879 0.04262429 0.10875181) to (5.9097026 3.5766358 6.9253021) with tilt (6.3407357e-15 -1.4546219e-07 -3.1404893e-16) triclinic box = (0.074687879 0.04263493 0.10875181) to (5.9097026 3.5775286 6.9253021) with tilt (6.3407357e-15 -1.4546219e-07 -3.1404893e-16) triclinic box = (0.074687879 0.04263493 0.10877896) to (5.9097026 3.5775286 6.9270309) with tilt (6.3407357e-15 -1.4546219e-07 -3.1404893e-16) triclinic box = (0.074687879 0.04263493 0.10877896) to (5.9097026 3.5775286 6.9270309) with tilt (6.3423185e-15 -1.4546219e-07 -3.1404893e-16) triclinic box = (0.074687879 0.04263493 0.10877896) to (5.9097026 3.5775286 6.9270309) with tilt (6.3423185e-15 -1.454985e-07 -3.1404893e-16) triclinic box = (0.074687879 0.04263493 0.10877896) to (5.9097026 3.5775286 6.9270309) with tilt (6.3423185e-15 -1.454985e-07 -3.1412732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228526e-05 estimated relative force accuracy = 1.7520241e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0072984467 -4.677452 -5439.734 -7809.0883 -3976.3221 5.3334118e-09 -0.096411476 1.5519394e-09 -4.677452 -5439.734 -7809.0883 -3976.3221 5.3334118e-09 -0.096411476 1.5519394e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074706519 0.04263493 0.10877896) to (5.9111775 3.5775286 6.9270309) with tilt (6.3423185e-15 -1.454985e-07 -3.1412732e-16) triclinic box = (0.074706519 0.04264557 0.10877896) to (5.9111775 3.5784214 6.9270309) with tilt (6.3423185e-15 -1.454985e-07 -3.1412732e-16) triclinic box = (0.074706519 0.04264557 0.1088061) to (5.9111775 3.5784214 6.9287596) with tilt (6.3423185e-15 -1.454985e-07 -3.1412732e-16) triclinic box = (0.074706519 0.04264557 0.1088061) to (5.9111775 3.5784214 6.9287596) with tilt (6.3439014e-15 -1.454985e-07 -3.1412732e-16) triclinic box = (0.074706519 0.04264557 0.1088061) to (5.9111775 3.5784214 6.9287596) with tilt (6.3439014e-15 -1.4553481e-07 -3.1412732e-16) triclinic box = (0.074706519 0.04264557 0.1088061) to (5.9111775 3.5784214 6.9287596) with tilt (6.3439014e-15 -1.4553481e-07 -3.1420572e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912063 estimated absolute RMS force accuracy = 2.5222161e-05 estimated relative force accuracy = 1.7515821e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0086249019 -4.6774372 -6214.0125 -8617.6284 -4831.1904 1.5463549e-09 0.03758707 7.2201576e-09 -4.6774372 -6214.0125 -8617.6284 -4831.1904 1.5463549e-09 0.03758707 7.2201576e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074725158 0.04264557 0.1088061) to (5.9126523 3.5784214 6.9287596) with tilt (6.3439014e-15 -1.4553481e-07 -3.1420572e-16) triclinic box = (0.074725158 0.042656211 0.1088061) to (5.9126523 3.5793142 6.9287596) with tilt (6.3439014e-15 -1.4553481e-07 -3.1420572e-16) triclinic box = (0.074725158 0.042656211 0.10883325) to (5.9126523 3.5793142 6.9304883) with tilt (6.3439014e-15 -1.4553481e-07 -3.1420572e-16) triclinic box = (0.074725158 0.042656211 0.10883325) to (5.9126523 3.5793142 6.9304883) with tilt (6.3454842e-15 -1.4553481e-07 -3.1420572e-16) triclinic box = (0.074725158 0.042656211 0.10883325) to (5.9126523 3.5793142 6.9304883) with tilt (6.3454842e-15 -1.4557112e-07 -3.1420572e-16) triclinic box = (0.074725158 0.042656211 0.10883325) to (5.9126523 3.5793142 6.9304883) with tilt (6.3454842e-15 -1.4557112e-07 -3.1428411e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.52158e-05 estimated relative force accuracy = 1.7511404e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.0099335616 -4.6774156 -6982.9917 -9419.7161 -5691.845 2.8282861e-09 0.079122134 4.3324621e-09 -4.6774156 -6982.9917 -9419.7161 -5691.845 2.8282861e-09 0.079122134 4.3324621e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074743797 0.042656211 0.10883325) to (5.9141271 3.5793142 6.9304883) with tilt (6.3454842e-15 -1.4557112e-07 -3.1428411e-16) triclinic box = (0.074743797 0.042666851 0.10883325) to (5.9141271 3.580207 6.9304883) with tilt (6.3454842e-15 -1.4557112e-07 -3.1428411e-16) triclinic box = (0.074743797 0.042666851 0.1088604) to (5.9141271 3.580207 6.9322171) with tilt (6.3454842e-15 -1.4557112e-07 -3.1428411e-16) triclinic box = (0.074743797 0.042666851 0.1088604) to (5.9141271 3.580207 6.9322171) with tilt (6.347067e-15 -1.4557112e-07 -3.1428411e-16) triclinic box = (0.074743797 0.042666851 0.1088604) to (5.9141271 3.580207 6.9322171) with tilt (6.347067e-15 -1.4560743e-07 -3.1428411e-16) triclinic box = (0.074743797 0.042666851 0.1088604) to (5.9141271 3.580207 6.9322171) with tilt (6.347067e-15 -1.4560743e-07 -3.1436251e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209445e-05 estimated relative force accuracy = 1.750699e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.011257076 -4.6773939 -7748.0625 -10219.242 -6549.0802 1.1074702e-08 -0.1149624 6.9475388e-09 -4.6773939 -7748.0625 -10219.242 -6549.0802 1.1074702e-08 -0.1149624 6.9475388e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074762437 0.042666851 0.1088604) to (5.915602 3.580207 6.9322171) with tilt (6.347067e-15 -1.4560743e-07 -3.1436251e-16) triclinic box = (0.074762437 0.042677491 0.1088604) to (5.915602 3.5810999 6.9322171) with tilt (6.347067e-15 -1.4560743e-07 -3.1436251e-16) triclinic box = (0.074762437 0.042677491 0.10888755) to (5.915602 3.5810999 6.9339458) with tilt (6.347067e-15 -1.4560743e-07 -3.1436251e-16) triclinic box = (0.074762437 0.042677491 0.10888755) to (5.915602 3.5810999 6.9339458) with tilt (6.3486498e-15 -1.4560743e-07 -3.1436251e-16) triclinic box = (0.074762437 0.042677491 0.10888755) to (5.915602 3.5810999 6.9339458) with tilt (6.3486498e-15 -1.4564375e-07 -3.1436251e-16) triclinic box = (0.074762437 0.042677491 0.10888755) to (5.915602 3.5810999 6.9339458) with tilt (6.3486498e-15 -1.4564375e-07 -3.144409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203094e-05 estimated relative force accuracy = 1.750258e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.012581887 -4.6773733 -8513.5809 -11018.569 -7395.4125 -9.9179949e-09 0.093542301 8.7137834e-09 -4.6773733 -8513.5809 -11018.569 -7395.4125 -9.9179949e-09 0.093542301 8.7137834e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074781076 0.042677491 0.10888755) to (5.9170768 3.5810999 6.9339458) with tilt (6.3486498e-15 -1.4564375e-07 -3.144409e-16) triclinic box = (0.074781076 0.042688131 0.10888755) to (5.9170768 3.5819927 6.9339458) with tilt (6.3486498e-15 -1.4564375e-07 -3.144409e-16) triclinic box = (0.074781076 0.042688131 0.10891469) to (5.9170768 3.5819927 6.9356745) with tilt (6.3486498e-15 -1.4564375e-07 -3.144409e-16) triclinic box = (0.074781076 0.042688131 0.10891469) to (5.9170768 3.5819927 6.9356745) with tilt (6.3502326e-15 -1.4564375e-07 -3.144409e-16) triclinic box = (0.074781076 0.042688131 0.10891469) to (5.9170768 3.5819927 6.9356745) with tilt (6.3502326e-15 -1.4568006e-07 -3.144409e-16) triclinic box = (0.074781076 0.042688131 0.10891469) to (5.9170768 3.5819927 6.9356745) with tilt (6.3502326e-15 -1.4568006e-07 -3.145193e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911074 estimated absolute RMS force accuracy = 2.5196748e-05 estimated relative force accuracy = 1.7498173e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.013892952 -4.6773416 -9273.1838 -11814.314 -8245.0339 -4.3673899e-09 -0.33345262 3.4229298e-09 -4.6773416 -9273.1838 -11814.314 -8245.0339 -4.3673899e-09 -0.33345262 3.4229298e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074799715 0.042688131 0.10891469) to (5.9185517 3.5819927 6.9356745) with tilt (6.3502326e-15 -1.4568006e-07 -3.145193e-16) triclinic box = (0.074799715 0.042698771 0.10891469) to (5.9185517 3.5828855 6.9356745) with tilt (6.3502326e-15 -1.4568006e-07 -3.145193e-16) triclinic box = (0.074799715 0.042698771 0.10894184) to (5.9185517 3.5828855 6.9374033) with tilt (6.3502326e-15 -1.4568006e-07 -3.145193e-16) triclinic box = (0.074799715 0.042698771 0.10894184) to (5.9185517 3.5828855 6.9374033) with tilt (6.3518154e-15 -1.4568006e-07 -3.145193e-16) triclinic box = (0.074799715 0.042698771 0.10894184) to (5.9185517 3.5828855 6.9374033) with tilt (6.3518154e-15 -1.4571637e-07 -3.145193e-16) triclinic box = (0.074799715 0.042698771 0.10894184) to (5.9185517 3.5828855 6.9374033) with tilt (6.3518154e-15 -1.4571637e-07 -3.1459769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910827 estimated absolute RMS force accuracy = 2.5190406e-05 estimated relative force accuracy = 1.7493769e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.015211272 -4.6773186 -10032.964 -12605.973 -9092.4023 6.7656955e-09 0.020470894 6.7858182e-09 -4.6773186 -10032.964 -12605.973 -9092.4023 6.7656955e-09 0.020470894 6.7858182e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90780 ave 90780 max 90780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90780 Ave neighs/atom = 3782.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074818355 0.042698771 0.10894184) to (5.9200265 3.5828855 6.9374033) with tilt (6.3518154e-15 -1.4571637e-07 -3.1459769e-16) triclinic box = (0.074818355 0.042709411 0.10894184) to (5.9200265 3.5837783 6.9374033) with tilt (6.3518154e-15 -1.4571637e-07 -3.1459769e-16) triclinic box = (0.074818355 0.042709411 0.10896899) to (5.9200265 3.5837783 6.939132) with tilt (6.3518154e-15 -1.4571637e-07 -3.1459769e-16) triclinic box = (0.074818355 0.042709411 0.10896899) to (5.9200265 3.5837783 6.939132) with tilt (6.3533982e-15 -1.4571637e-07 -3.1459769e-16) triclinic box = (0.074818355 0.042709411 0.10896899) to (5.9200265 3.5837783 6.939132) with tilt (6.3533982e-15 -1.4575268e-07 -3.1459769e-16) triclinic box = (0.074818355 0.042709411 0.10896899) to (5.9200265 3.5837783 6.939132) with tilt (6.3533982e-15 -1.4575268e-07 -3.1467609e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891058 estimated absolute RMS force accuracy = 2.5184069e-05 estimated relative force accuracy = 1.7489368e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.016523191 -4.6772915 -10787.006 -13396.234 -9935.0805 -4.6798005e-09 -0.041181842 4.1812162e-09 -4.6772915 -10787.006 -13396.234 -9935.0805 -4.6798005e-09 -0.041181842 4.1812162e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074836994 0.042709411 0.10896899) to (5.9215014 3.5837783 6.939132) with tilt (6.3533982e-15 -1.4575268e-07 -3.1467609e-16) triclinic box = (0.074836994 0.042720051 0.10896899) to (5.9215014 3.5846711 6.939132) with tilt (6.3533982e-15 -1.4575268e-07 -3.1467609e-16) triclinic box = (0.074836994 0.042720051 0.10899614) to (5.9215014 3.5846711 6.9408607) with tilt (6.3533982e-15 -1.4575268e-07 -3.1467609e-16) triclinic box = (0.074836994 0.042720051 0.10899614) to (5.9215014 3.5846711 6.9408607) with tilt (6.354981e-15 -1.4575268e-07 -3.1467609e-16) triclinic box = (0.074836994 0.042720051 0.10899614) to (5.9215014 3.5846711 6.9408607) with tilt (6.354981e-15 -1.4578899e-07 -3.1467609e-16) triclinic box = (0.074836994 0.042720051 0.10899614) to (5.9215014 3.5846711 6.9408607) with tilt (6.354981e-15 -1.4578899e-07 -3.1475448e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910333 estimated absolute RMS force accuracy = 2.5177737e-05 estimated relative force accuracy = 1.7484971e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.017846775 -4.6772366 -11537.88 -14178.886 -10774.197 -1.1587898e-08 -0.017319325 1.6269421e-09 -4.6772366 -11537.88 -14178.886 -10774.197 -1.1587898e-08 -0.017319325 1.6269421e-09 Loop time of 4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074855634 0.042720051 0.10899614) to (5.9229762 3.5846711 6.9408607) with tilt (6.354981e-15 -1.4578899e-07 -3.1475448e-16) triclinic box = (0.074855634 0.042730691 0.10899614) to (5.9229762 3.585564 6.9408607) with tilt (6.354981e-15 -1.4578899e-07 -3.1475448e-16) triclinic box = (0.074855634 0.042730691 0.10902328) to (5.9229762 3.585564 6.9425895) with tilt (6.354981e-15 -1.4578899e-07 -3.1475448e-16) triclinic box = (0.074855634 0.042730691 0.10902328) to (5.9229762 3.585564 6.9425895) with tilt (6.3565638e-15 -1.4578899e-07 -3.1475448e-16) triclinic box = (0.074855634 0.042730691 0.10902328) to (5.9229762 3.585564 6.9425895) with tilt (6.3565638e-15 -1.458253e-07 -3.1475448e-16) triclinic box = (0.074855634 0.042730691 0.10902328) to (5.9229762 3.585564 6.9425895) with tilt (6.3565638e-15 -1.458253e-07 -3.1483288e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910086 estimated absolute RMS force accuracy = 2.517141e-05 estimated relative force accuracy = 1.7480577e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.019155419 -4.6772316 -12292.909 -14968.058 -11613.241 8.3034146e-09 -0.084805041 3.8729433e-09 -4.6772316 -12292.909 -14968.058 -11613.241 8.3034146e-09 -0.084805041 3.8729433e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074874273 0.042730691 0.10902328) to (5.9244511 3.585564 6.9425895) with tilt (6.3565638e-15 -1.458253e-07 -3.1483288e-16) triclinic box = (0.074874273 0.042741331 0.10902328) to (5.9244511 3.5864568 6.9425895) with tilt (6.3565638e-15 -1.458253e-07 -3.1483288e-16) triclinic box = (0.074874273 0.042741331 0.10905043) to (5.9244511 3.5864568 6.9443182) with tilt (6.3565638e-15 -1.458253e-07 -3.1483288e-16) triclinic box = (0.074874273 0.042741331 0.10905043) to (5.9244511 3.5864568 6.9443182) with tilt (6.3581466e-15 -1.458253e-07 -3.1483288e-16) triclinic box = (0.074874273 0.042741331 0.10905043) to (5.9244511 3.5864568 6.9443182) with tilt (6.3581466e-15 -1.4586161e-07 -3.1483288e-16) triclinic box = (0.074874273 0.042741331 0.10905043) to (5.9244511 3.5864568 6.9443182) with tilt (6.3581466e-15 -1.4586161e-07 -3.1491127e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.5165088e-05 estimated relative force accuracy = 1.7476186e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.020463388 -4.6771881 -13038.531 -15749.158 -12446.515 2.0616226e-09 -0.14513706 6.7863431e-09 -4.6771881 -13038.531 -15749.158 -12446.515 2.0616226e-09 -0.14513706 6.7863431e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074892912 0.042741331 0.10905043) to (5.9259259 3.5864568 6.9443182) with tilt (6.3581466e-15 -1.4586161e-07 -3.1491127e-16) triclinic box = (0.074892912 0.042751972 0.10905043) to (5.9259259 3.5873496 6.9443182) with tilt (6.3581466e-15 -1.4586161e-07 -3.1491127e-16) triclinic box = (0.074892912 0.042751972 0.10907758) to (5.9259259 3.5873496 6.9460469) with tilt (6.3581466e-15 -1.4586161e-07 -3.1491127e-16) triclinic box = (0.074892912 0.042751972 0.10907758) to (5.9259259 3.5873496 6.9460469) with tilt (6.3597295e-15 -1.4586161e-07 -3.1491127e-16) triclinic box = (0.074892912 0.042751972 0.10907758) to (5.9259259 3.5873496 6.9460469) with tilt (6.3597295e-15 -1.4589792e-07 -3.1491127e-16) triclinic box = (0.074892912 0.042751972 0.10907758) to (5.9259259 3.5873496 6.9460469) with tilt (6.3597295e-15 -1.4589792e-07 -3.1498966e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.515877e-05 estimated relative force accuracy = 1.7471799e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.021783755 -4.6771329 -13781.498 -16522.916 -13277.949 -1.9098806e-08 -0.071638357 3.0553514e-09 -4.6771329 -13781.498 -16522.916 -13277.949 -1.9098806e-08 -0.071638357 3.0553514e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074911552 0.042751972 0.10907758) to (5.9274008 3.5873496 6.9460469) with tilt (6.3597295e-15 -1.4589792e-07 -3.1498966e-16) triclinic box = (0.074911552 0.042762612 0.10907758) to (5.9274008 3.5882424 6.9460469) with tilt (6.3597295e-15 -1.4589792e-07 -3.1498966e-16) triclinic box = (0.074911552 0.042762612 0.10910472) to (5.9274008 3.5882424 6.9477757) with tilt (6.3597295e-15 -1.4589792e-07 -3.1498966e-16) triclinic box = (0.074911552 0.042762612 0.10910472) to (5.9274008 3.5882424 6.9477757) with tilt (6.3613123e-15 -1.4589792e-07 -3.1498966e-16) triclinic box = (0.074911552 0.042762612 0.10910472) to (5.9274008 3.5882424 6.9477757) with tilt (6.3613123e-15 -1.4593423e-07 -3.1498966e-16) triclinic box = (0.074911552 0.042762612 0.10910472) to (5.9274008 3.5882424 6.9477757) with tilt (6.3613123e-15 -1.4593423e-07 -3.1506806e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152457e-05 estimated relative force accuracy = 1.7467414e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.023102388 -4.6771095 -14525.494 -17302.169 -14105.951 6.3228766e-09 -0.10294059 8.1217758e-09 -4.6771095 -14525.494 -17302.169 -14105.951 6.3228766e-09 -0.10294059 8.1217758e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074930191 0.042762612 0.10910472) to (5.9288756 3.5882424 6.9477757) with tilt (6.3613123e-15 -1.4593423e-07 -3.1506806e-16) triclinic box = (0.074930191 0.042773252 0.10910472) to (5.9288756 3.5891352 6.9477757) with tilt (6.3613123e-15 -1.4593423e-07 -3.1506806e-16) triclinic box = (0.074930191 0.042773252 0.10913187) to (5.9288756 3.5891352 6.9495044) with tilt (6.3613123e-15 -1.4593423e-07 -3.1506806e-16) triclinic box = (0.074930191 0.042773252 0.10913187) to (5.9288756 3.5891352 6.9495044) with tilt (6.3628951e-15 -1.4593423e-07 -3.1506806e-16) triclinic box = (0.074930191 0.042773252 0.10913187) to (5.9288756 3.5891352 6.9495044) with tilt (6.3628951e-15 -1.4597055e-07 -3.1506806e-16) triclinic box = (0.074930191 0.042773252 0.10913187) to (5.9288756 3.5891352 6.9495044) with tilt (6.3628951e-15 -1.4597055e-07 -3.1514645e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146148e-05 estimated relative force accuracy = 1.7463033e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 607 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 607 0.024409893 -4.6770561 -15263.839 -18074.165 -14928.729 6.6307135e-10 -0.17954911 3.8837028e-09 -4.6770561 -15263.839 -18074.165 -14928.729 6.6307135e-10 -0.17954911 3.8837028e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 31.08500045498744413 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074557404 0.042773252 0.10913187) to (5.8993787 3.5891352 6.9495044) with tilt (6.3628951e-15 -1.4597055e-07 -3.1514645e-16) triclinic box = (0.074557404 0.042560449 0.10913187) to (5.8993787 3.5712789 6.9495044) with tilt (6.3628951e-15 -1.4597055e-07 -3.1514645e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3628951e-15 -1.4597055e-07 -3.1514645e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4597055e-07 -3.1514645e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1514645e-16) triclinic box = (0.074557404 0.042560449 0.10858893) to (5.8993787 3.5712789 6.9149297) with tilt (6.3312389e-15 -1.4524432e-07 -3.1357856e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273214e-05 estimated relative force accuracy = 1.7551276e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 607 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 607 0 -4.6775213 40.678064 -2082.1558 2134.7327 1.2348624e-08 0.10015684 4.583264e-09 -4.6775213 40.678064 -2082.1558 2134.7327 1.2348624e-08 0.10015684 4.583264e-09 610 0 -4.6775227 38.529426 -2072.5305 2123.4657 -5.9050271e-09 -0.20634505 1.0917342e-09 -4.6775227 38.529426 -2072.5305 2123.4657 -5.9050271e-09 -0.20634505 1.0917342e-09 Loop time of 0.0653954 on 1 procs for 3 steps with 24 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 = -4.67752128239464 -4.67752271780945 -4.67752271780945 Force two-norm initial, final = 0.26040697 0.2591135 Force max component initial, final = 0.18639889 0.18541369 Final line search alpha, max atom move = 4.2135508e-06 7.8125e-07 Iterations, force evaluations = 3 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058555 | 0.058555 | 0.058555 | 0.0 | 89.54 Bond | 9.329e-06 | 9.329e-06 | 9.329e-06 | 0.0 | 0.01 Kspace | 9.3483e-05 | 9.3483e-05 | 9.3483e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 4.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.231e-06 | 4.231e-06 | 4.231e-06 | 0.0 | 0.01 Other | | 0.003739 | | | 5.72 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273212e-05 estimated relative force accuracy = 1.7551274e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 610 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) = 20.64 | 20.64 | 20.64 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 610 0.0027558915 -4.6775227 38.524886 -2072.5305 2123.4503 -1.2782928e-09 -0.20632089 7.6071267e-09 -4.6775227 38.524886 -2072.5305 2123.4503 -1.2782928e-09 -0.20632089 7.6071267e-09 622 0.0027304529 -4.6775216 37.887142 -2077.2022 2124.3166 -2.0398712e-09 0.075594924 4.6040428e-09 -4.6775216 37.887142 -2077.2022 2124.3166 -2.0398712e-09 0.075594924 4.6040428e-09 Loop time of 0.0404952 on 1 procs for 12 steps with 24 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 = -4.67752271781023 -4.6775210098621 -4.67752156291299 Force two-norm initial, final = 0.010029807 0.0099241798 Force max component initial, final = 0.0027558915 0.0027304529 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 | 0.038333 | 0.038333 | 0.038333 | 0.0 | 94.66 Bond | 4.33e-06 | 4.33e-06 | 4.33e-06 | 0.0 | 0.01 Kspace | 6.1305e-05 | 6.1305e-05 | 6.1305e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001932 | 0.001932 | 0.001932 | 0.0 | 4.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001647 | | | 0.41 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (0.074184189 0.042573894 0.10856234) to (5.8698822 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074184189 0.042361025 0.10856234) to (5.8698822 3.5534091 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074184189 0.042361025 0.10801953) to (5.8698822 3.5534091 6.8803815) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074184189 0.042361025 0.10801953) to (5.8698822 3.5534091 6.8803815) with tilt (6.5539133e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074184189 0.042361025 0.10801953) to (5.8698822 3.5534091 6.8803815) with tilt (6.5539133e-15 -1.468738e-07 -3.046024e-16) triclinic box = (0.074184189 0.042361025 0.10801953) to (5.8698822 3.5534091 6.8803815) with tilt (6.5539133e-15 -1.468738e-07 -3.0307939e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.540219e-05 estimated relative force accuracy = 1.7640844e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.028574013 -4.6770447 16486.976 15094.739 20444.987 1.9471835e-09 0.012189818 9.6589995e-09 -4.6770447 16486.976 15094.739 20444.987 1.9471835e-09 0.012189818 9.6589995e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074202829 0.042361025 0.10801953) to (5.8713571 3.5534091 6.8803815) with tilt (6.5539133e-15 -1.468738e-07 -3.0307939e-16) triclinic box = (0.074202829 0.042371668 0.10801953) to (5.8713571 3.5543019 6.8803815) with tilt (6.5539133e-15 -1.468738e-07 -3.0307939e-16) triclinic box = (0.074202829 0.042371668 0.10804667) to (5.8713571 3.5543019 6.8821103) with tilt (6.5539133e-15 -1.468738e-07 -3.0307939e-16) triclinic box = (0.074202829 0.042371668 0.10804667) to (5.8713571 3.5543019 6.8821103) with tilt (6.55556e-15 -1.468738e-07 -3.0307939e-16) triclinic box = (0.074202829 0.042371668 0.10804667) to (5.8713571 3.5543019 6.8821103) with tilt (6.55556e-15 -1.469107e-07 -3.0307939e-16) triclinic box = (0.074202829 0.042371668 0.10804667) to (5.8713571 3.5543019 6.8821103) with tilt (6.55556e-15 -1.469107e-07 -3.0315554e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.5395695e-05 estimated relative force accuracy = 1.7636334e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.027231987 -4.6771098 15633.104 14203.836 19492.44 -5.611998e-09 -0.13149347 -6.7995527e-10 -4.6771098 15633.104 14203.836 19492.44 -5.611998e-09 -0.13149347 -6.7995527e-10 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074221468 0.042371668 0.10804667) to (5.8728319 3.5543019 6.8821103) with tilt (6.55556e-15 -1.469107e-07 -3.0315554e-16) triclinic box = (0.074221468 0.042382312 0.10804667) to (5.8728319 3.5551947 6.8821103) with tilt (6.55556e-15 -1.469107e-07 -3.0315554e-16) triclinic box = (0.074221468 0.042382312 0.10807381) to (5.8728319 3.5551947 6.883839) with tilt (6.55556e-15 -1.469107e-07 -3.0315554e-16) triclinic box = (0.074221468 0.042382312 0.10807381) to (5.8728319 3.5551947 6.883839) with tilt (6.5572067e-15 -1.469107e-07 -3.0315554e-16) triclinic box = (0.074221468 0.042382312 0.10807381) to (5.8728319 3.5551947 6.883839) with tilt (6.5572067e-15 -1.4694761e-07 -3.0315554e-16) triclinic box = (0.074221468 0.042382312 0.10807381) to (5.8728319 3.5551947 6.883839) with tilt (6.5572067e-15 -1.4694761e-07 -3.0323169e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.5389205e-05 estimated relative force accuracy = 1.7631827e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.025897183 -4.6771504 14783.798 13319.131 18550.152 2.182031e-10 0.28099955 4.6911131e-09 -4.6771504 14783.798 13319.131 18550.152 2.182031e-10 0.28099955 4.6911131e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074240107 0.042382312 0.10807381) to (5.8743068 3.5551947 6.883839) with tilt (6.5572067e-15 -1.4694761e-07 -3.0323169e-16) triclinic box = (0.074240107 0.042392955 0.10807381) to (5.8743068 3.5560875 6.883839) with tilt (6.5572067e-15 -1.4694761e-07 -3.0323169e-16) triclinic box = (0.074240107 0.042392955 0.10810095) to (5.8743068 3.5560875 6.8855678) with tilt (6.5572067e-15 -1.4694761e-07 -3.0323169e-16) triclinic box = (0.074240107 0.042392955 0.10810095) to (5.8743068 3.5560875 6.8855678) with tilt (6.5588534e-15 -1.4694761e-07 -3.0323169e-16) triclinic box = (0.074240107 0.042392955 0.10810095) to (5.8743068 3.5560875 6.8855678) with tilt (6.5588534e-15 -1.4698451e-07 -3.0323169e-16) triclinic box = (0.074240107 0.042392955 0.10810095) to (5.8743068 3.5560875 6.8855678) with tilt (6.5588534e-15 -1.4698451e-07 -3.0330784e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.538272e-05 estimated relative force accuracy = 1.7627323e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.024566032 -4.677178 13945.338 12441.323 17618.637 9.2835253e-09 0.011760468 1.8563106e-09 -4.677178 13945.338 12441.323 17618.637 9.2835253e-09 0.011760468 1.8563106e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074258746 0.042392955 0.10810095) to (5.8757816 3.5560875 6.8855678) with tilt (6.5588534e-15 -1.4698451e-07 -3.0330784e-16) triclinic box = (0.074258746 0.042403599 0.10810095) to (5.8757816 3.5569803 6.8855678) with tilt (6.5588534e-15 -1.4698451e-07 -3.0330784e-16) triclinic box = (0.074258746 0.042403599 0.10812809) to (5.8757816 3.5569803 6.8872965) with tilt (6.5588534e-15 -1.4698451e-07 -3.0330784e-16) triclinic box = (0.074258746 0.042403599 0.10812809) to (5.8757816 3.5569803 6.8872965) with tilt (6.5605001e-15 -1.4698451e-07 -3.0330784e-16) triclinic box = (0.074258746 0.042403599 0.10812809) to (5.8757816 3.5569803 6.8872965) with tilt (6.5605001e-15 -1.4702141e-07 -3.0330784e-16) triclinic box = (0.074258746 0.042403599 0.10812809) to (5.8757816 3.5569803 6.8872965) with tilt (6.5605001e-15 -1.4702141e-07 -3.0338399e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.537624e-05 estimated relative force accuracy = 1.7622823e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.023223943 -4.6772298 13099.687 11561.363 16672.563 -5.9669616e-09 0.043529007 4.4011985e-09 -4.6772298 13099.687 11561.363 16672.563 -5.9669616e-09 0.043529007 4.4011985e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074277386 0.042403599 0.10812809) to (5.8772565 3.5569803 6.8872965) with tilt (6.5605001e-15 -1.4702141e-07 -3.0338399e-16) triclinic box = (0.074277386 0.042414242 0.10812809) to (5.8772565 3.5578732 6.8872965) with tilt (6.5605001e-15 -1.4702141e-07 -3.0338399e-16) triclinic box = (0.074277386 0.042414242 0.10815523) to (5.8772565 3.5578732 6.8890252) with tilt (6.5605001e-15 -1.4702141e-07 -3.0338399e-16) triclinic box = (0.074277386 0.042414242 0.10815523) to (5.8772565 3.5578732 6.8890252) with tilt (6.5621469e-15 -1.4702141e-07 -3.0338399e-16) triclinic box = (0.074277386 0.042414242 0.10815523) to (5.8772565 3.5578732 6.8890252) with tilt (6.5621469e-15 -1.4705832e-07 -3.0338399e-16) triclinic box = (0.074277386 0.042414242 0.10815523) to (5.8772565 3.5578732 6.8890252) with tilt (6.5621469e-15 -1.4705832e-07 -3.0346014e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369764e-05 estimated relative force accuracy = 1.7618326e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.02188617 -4.6772643 12261.331 10686.307 15743.506 -3.8931365e-09 -0.010053512 5.6299699e-09 -4.6772643 12261.331 10686.307 15743.506 -3.8931365e-09 -0.010053512 5.6299699e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074296025 0.042414242 0.10815523) to (5.8787313 3.5578732 6.8890252) with tilt (6.5621469e-15 -1.4705832e-07 -3.0346014e-16) triclinic box = (0.074296025 0.042424886 0.10815523) to (5.8787313 3.558766 6.8890252) with tilt (6.5621469e-15 -1.4705832e-07 -3.0346014e-16) triclinic box = (0.074296025 0.042424886 0.10818237) to (5.8787313 3.558766 6.890754) with tilt (6.5621469e-15 -1.4705832e-07 -3.0346014e-16) triclinic box = (0.074296025 0.042424886 0.10818237) to (5.8787313 3.558766 6.890754) with tilt (6.5637936e-15 -1.4705832e-07 -3.0346014e-16) triclinic box = (0.074296025 0.042424886 0.10818237) to (5.8787313 3.558766 6.890754) with tilt (6.5637936e-15 -1.4709522e-07 -3.0346014e-16) triclinic box = (0.074296025 0.042424886 0.10818237) to (5.8787313 3.558766 6.890754) with tilt (6.5637936e-15 -1.4709522e-07 -3.0353629e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363293e-05 estimated relative force accuracy = 1.7613832e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.020551101 -4.6772877 11428.626 9814.4759 14816.588 -9.9151792e-09 -0.064655901 2.4189032e-09 -4.6772877 11428.626 9814.4759 14816.588 -9.9151792e-09 -0.064655901 2.4189032e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074314664 0.042424886 0.10818237) to (5.8802061 3.558766 6.890754) with tilt (6.5637936e-15 -1.4709522e-07 -3.0353629e-16) triclinic box = (0.074314664 0.042435529 0.10818237) to (5.8802061 3.5596588 6.890754) with tilt (6.5637936e-15 -1.4709522e-07 -3.0353629e-16) triclinic box = (0.074314664 0.042435529 0.10820951) to (5.8802061 3.5596588 6.8924827) with tilt (6.5637936e-15 -1.4709522e-07 -3.0353629e-16) triclinic box = (0.074314664 0.042435529 0.10820951) to (5.8802061 3.5596588 6.8924827) with tilt (6.5654403e-15 -1.4709522e-07 -3.0353629e-16) triclinic box = (0.074314664 0.042435529 0.10820951) to (5.8802061 3.5596588 6.8924827) with tilt (6.5654403e-15 -1.4713212e-07 -3.0353629e-16) triclinic box = (0.074314664 0.042435529 0.10820951) to (5.8802061 3.5596588 6.8924827) with tilt (6.5654403e-15 -1.4713212e-07 -3.0361244e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356828e-05 estimated relative force accuracy = 1.7609342e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.019224838 -4.6773231 10592.602 8947.7482 13883.237 -4.8654144e-09 -0.077208887 2.574537e-09 -4.6773231 10592.602 8947.7482 13883.237 -4.8654144e-09 -0.077208887 2.574537e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074333303 0.042435529 0.10820951) to (5.881681 3.5596588 6.8924827) with tilt (6.5654403e-15 -1.4713212e-07 -3.0361244e-16) triclinic box = (0.074333303 0.042446173 0.10820951) to (5.881681 3.5605516 6.8924827) with tilt (6.5654403e-15 -1.4713212e-07 -3.0361244e-16) triclinic box = (0.074333303 0.042446173 0.10823665) to (5.881681 3.5605516 6.8942115) with tilt (6.5654403e-15 -1.4713212e-07 -3.0361244e-16) triclinic box = (0.074333303 0.042446173 0.10823665) to (5.881681 3.5605516 6.8942115) with tilt (6.567087e-15 -1.4713212e-07 -3.0361244e-16) triclinic box = (0.074333303 0.042446173 0.10823665) to (5.881681 3.5605516 6.8942115) with tilt (6.567087e-15 -1.4716902e-07 -3.0361244e-16) triclinic box = (0.074333303 0.042446173 0.10823665) to (5.881681 3.5605516 6.8942115) with tilt (6.567087e-15 -1.4716902e-07 -3.036886e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917022 estimated absolute RMS force accuracy = 2.5350367e-05 estimated relative force accuracy = 1.7604855e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.017886421 -4.6773495 9767.0753 8079.9395 12964.642 -2.180685e-09 0.059042207 4.3049654e-09 -4.6773495 9767.0753 8079.9395 12964.642 -2.180685e-09 0.059042207 4.3049654e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074351943 0.042446173 0.10823665) to (5.8831558 3.5605516 6.8942115) with tilt (6.567087e-15 -1.4716902e-07 -3.036886e-16) triclinic box = (0.074351943 0.042456816 0.10823665) to (5.8831558 3.5614444 6.8942115) with tilt (6.567087e-15 -1.4716902e-07 -3.036886e-16) triclinic box = (0.074351943 0.042456816 0.10826379) to (5.8831558 3.5614444 6.8959402) with tilt (6.567087e-15 -1.4716902e-07 -3.036886e-16) triclinic box = (0.074351943 0.042456816 0.10826379) to (5.8831558 3.5614444 6.8959402) with tilt (6.5687337e-15 -1.4716902e-07 -3.036886e-16) triclinic box = (0.074351943 0.042456816 0.10826379) to (5.8831558 3.5614444 6.8959402) with tilt (6.5687337e-15 -1.4720593e-07 -3.036886e-16) triclinic box = (0.074351943 0.042456816 0.10826379) to (5.8831558 3.5614444 6.8959402) with tilt (6.5687337e-15 -1.4720593e-07 -3.0376475e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343911e-05 estimated relative force accuracy = 1.7600372e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.016548098 -4.6773817 8937.2156 7213.1071 12042.412 -9.6353476e-09 0.032946627 2.7235221e-09 -4.6773817 8937.2156 7213.1071 12042.412 -9.6353476e-09 0.032946627 2.7235221e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074370582 0.042456816 0.10826379) to (5.8846307 3.5614444 6.8959402) with tilt (6.5687337e-15 -1.4720593e-07 -3.0376475e-16) triclinic box = (0.074370582 0.04246746 0.10826379) to (5.8846307 3.5623372 6.8959402) with tilt (6.5687337e-15 -1.4720593e-07 -3.0376475e-16) triclinic box = (0.074370582 0.04246746 0.10829093) to (5.8846307 3.5623372 6.8976689) with tilt (6.5687337e-15 -1.4720593e-07 -3.0376475e-16) triclinic box = (0.074370582 0.04246746 0.10829093) to (5.8846307 3.5623372 6.8976689) with tilt (6.5703804e-15 -1.4720593e-07 -3.0376475e-16) triclinic box = (0.074370582 0.04246746 0.10829093) to (5.8846307 3.5623372 6.8976689) with tilt (6.5703804e-15 -1.4724283e-07 -3.0376475e-16) triclinic box = (0.074370582 0.04246746 0.10829093) to (5.8846307 3.5623372 6.8976689) with tilt (6.5703804e-15 -1.4724283e-07 -3.038409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.533746e-05 estimated relative force accuracy = 1.7595892e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.015224604 -4.6774033 8112.8335 6357.285 11124.344 2.3958131e-09 0.021019944 5.0057938e-09 -4.6774033 8112.8335 6357.285 11124.344 2.3958131e-09 0.021019944 5.0057938e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074389221 0.04246746 0.10829093) to (5.8861055 3.5623372 6.8976689) with tilt (6.5703804e-15 -1.4724283e-07 -3.038409e-16) triclinic box = (0.074389221 0.042478103 0.10829093) to (5.8861055 3.5632301 6.8976689) with tilt (6.5703804e-15 -1.4724283e-07 -3.038409e-16) triclinic box = (0.074389221 0.042478103 0.10831807) to (5.8861055 3.5632301 6.8993977) with tilt (6.5703804e-15 -1.4724283e-07 -3.038409e-16) triclinic box = (0.074389221 0.042478103 0.10831807) to (5.8861055 3.5632301 6.8993977) with tilt (6.5720271e-15 -1.4724283e-07 -3.038409e-16) triclinic box = (0.074389221 0.042478103 0.10831807) to (5.8861055 3.5632301 6.8993977) with tilt (6.5720271e-15 -1.4727973e-07 -3.038409e-16) triclinic box = (0.074389221 0.042478103 0.10831807) to (5.8861055 3.5632301 6.8993977) with tilt (6.5720271e-15 -1.4727973e-07 -3.0391705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331013e-05 estimated relative force accuracy = 1.7591415e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.013892075 -4.6774181 7295.1847 5502.4328 10212.632 5.9880285e-09 -0.015311642 2.3039936e-09 -4.6774181 7295.1847 5502.4328 10212.632 5.9880285e-09 -0.015311642 2.3039936e-09 Loop time of 4.8e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07440786 0.042478103 0.10831807) to (5.8875804 3.5632301 6.8993977) with tilt (6.5720271e-15 -1.4727973e-07 -3.0391705e-16) triclinic box = (0.07440786 0.042488747 0.10831807) to (5.8875804 3.5641229 6.8993977) with tilt (6.5720271e-15 -1.4727973e-07 -3.0391705e-16) triclinic box = (0.07440786 0.042488747 0.10834522) to (5.8875804 3.5641229 6.9011264) with tilt (6.5720271e-15 -1.4727973e-07 -3.0391705e-16) triclinic box = (0.07440786 0.042488747 0.10834522) to (5.8875804 3.5641229 6.9011264) with tilt (6.5736738e-15 -1.4727973e-07 -3.0391705e-16) triclinic box = (0.07440786 0.042488747 0.10834522) to (5.8875804 3.5641229 6.9011264) with tilt (6.5736738e-15 -1.4731664e-07 -3.0391705e-16) triclinic box = (0.07440786 0.042488747 0.10834522) to (5.8875804 3.5641229 6.9011264) with tilt (6.5736738e-15 -1.4731664e-07 -3.039932e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324571e-05 estimated relative force accuracy = 1.7586942e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.012558401 -4.6774468 6477.0886 4645.3889 9304.0019 -7.9962988e-09 0.0017912892 5.6848999e-09 -4.6774468 6477.0886 4645.3889 9304.0019 -7.9962988e-09 0.0017912892 5.6848999e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074426499 0.042488747 0.10834522) to (5.8890552 3.5641229 6.9011264) with tilt (6.5736738e-15 -1.4731664e-07 -3.039932e-16) triclinic box = (0.074426499 0.04249939 0.10834522) to (5.8890552 3.5650157 6.9011264) with tilt (6.5736738e-15 -1.4731664e-07 -3.039932e-16) triclinic box = (0.074426499 0.04249939 0.10837236) to (5.8890552 3.5650157 6.9028552) with tilt (6.5736738e-15 -1.4731664e-07 -3.039932e-16) triclinic box = (0.074426499 0.04249939 0.10837236) to (5.8890552 3.5650157 6.9028552) with tilt (6.5753206e-15 -1.4731664e-07 -3.039932e-16) triclinic box = (0.074426499 0.04249939 0.10837236) to (5.8890552 3.5650157 6.9028552) with tilt (6.5753206e-15 -1.4735354e-07 -3.039932e-16) triclinic box = (0.074426499 0.04249939 0.10837236) to (5.8890552 3.5650157 6.9028552) with tilt (6.5753206e-15 -1.4735354e-07 -3.0406935e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.5318135e-05 estimated relative force accuracy = 1.7582471e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.011229907 -4.6774587 5660.361 3796.2663 8392.335 6.9395092e-10 0.012654498 5.0663469e-10 -4.6774587 5660.361 3796.2663 8392.335 6.9395092e-10 0.012654498 5.0663469e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074445139 0.04249939 0.10837236) to (5.8905301 3.5650157 6.9028552) with tilt (6.5753206e-15 -1.4735354e-07 -3.0406935e-16) triclinic box = (0.074445139 0.042510034 0.10837236) to (5.8905301 3.5659085 6.9028552) with tilt (6.5753206e-15 -1.4735354e-07 -3.0406935e-16) triclinic box = (0.074445139 0.042510034 0.1083995) to (5.8905301 3.5659085 6.9045839) with tilt (6.5753206e-15 -1.4735354e-07 -3.0406935e-16) triclinic box = (0.074445139 0.042510034 0.1083995) to (5.8905301 3.5659085 6.9045839) with tilt (6.5769673e-15 -1.4735354e-07 -3.0406935e-16) triclinic box = (0.074445139 0.042510034 0.1083995) to (5.8905301 3.5659085 6.9045839) with tilt (6.5769673e-15 -1.4739044e-07 -3.0406935e-16) triclinic box = (0.074445139 0.042510034 0.1083995) to (5.8905301 3.5659085 6.9045839) with tilt (6.5769673e-15 -1.4739044e-07 -3.041455e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311703e-05 estimated relative force accuracy = 1.7578005e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0099051139 -4.6774698 4852.0753 2949.8628 7489.8785 2.7551922e-09 -0.0010756233 8.470751e-09 -4.6774698 4852.0753 2949.8628 7489.8785 2.7551922e-09 -0.0010756233 8.470751e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074463778 0.042510034 0.1083995) to (5.8920049 3.5659085 6.9045839) with tilt (6.5769673e-15 -1.4739044e-07 -3.041455e-16) triclinic box = (0.074463778 0.042520677 0.1083995) to (5.8920049 3.5668013 6.9045839) with tilt (6.5769673e-15 -1.4739044e-07 -3.041455e-16) triclinic box = (0.074463778 0.042520677 0.10842664) to (5.8920049 3.5668013 6.9063126) with tilt (6.5769673e-15 -1.4739044e-07 -3.041455e-16) triclinic box = (0.074463778 0.042520677 0.10842664) to (5.8920049 3.5668013 6.9063126) with tilt (6.578614e-15 -1.4739044e-07 -3.041455e-16) triclinic box = (0.074463778 0.042520677 0.10842664) to (5.8920049 3.5668013 6.9063126) with tilt (6.578614e-15 -1.4742735e-07 -3.041455e-16) triclinic box = (0.074463778 0.042520677 0.10842664) to (5.8920049 3.5668013 6.9063126) with tilt (6.578614e-15 -1.4742735e-07 -3.0422165e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305276e-05 estimated relative force accuracy = 1.7573541e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0085744853 -4.6774869 4041.3061 2101.7251 6589.2598 -6.7676356e-09 -0.27416345 7.8390181e-09 -4.6774869 4041.3061 2101.7251 6589.2598 -6.7676356e-09 -0.27416345 7.8390181e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074482417 0.042520677 0.10842664) to (5.8934798 3.5668013 6.9063126) with tilt (6.578614e-15 -1.4742735e-07 -3.0422165e-16) triclinic box = (0.074482417 0.042531321 0.10842664) to (5.8934798 3.5676941 6.9063126) with tilt (6.578614e-15 -1.4742735e-07 -3.0422165e-16) triclinic box = (0.074482417 0.042531321 0.10845378) to (5.8934798 3.5676941 6.9080414) with tilt (6.578614e-15 -1.4742735e-07 -3.0422165e-16) triclinic box = (0.074482417 0.042531321 0.10845378) to (5.8934798 3.5676941 6.9080414) with tilt (6.5802607e-15 -1.4742735e-07 -3.0422165e-16) triclinic box = (0.074482417 0.042531321 0.10845378) to (5.8934798 3.5676941 6.9080414) with tilt (6.5802607e-15 -1.4746425e-07 -3.0422165e-16) triclinic box = (0.074482417 0.042531321 0.10845378) to (5.8934798 3.5676941 6.9080414) with tilt (6.5802607e-15 -1.4746425e-07 -3.042978e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298853e-05 estimated relative force accuracy = 1.7569081e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0072379388 -4.6774873 3237.1239 1261.011 5690.8582 3.8626937e-09 -0.073282345 7.4950359e-09 -4.6774873 3237.1239 1261.011 5690.8582 3.8626937e-09 -0.073282345 7.4950359e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074501056 0.042531321 0.10845378) to (5.8949546 3.5676941 6.9080414) with tilt (6.5802607e-15 -1.4746425e-07 -3.042978e-16) triclinic box = (0.074501056 0.042541964 0.10845378) to (5.8949546 3.568587 6.9080414) with tilt (6.5802607e-15 -1.4746425e-07 -3.042978e-16) triclinic box = (0.074501056 0.042541964 0.10848092) to (5.8949546 3.568587 6.9097701) with tilt (6.5802607e-15 -1.4746425e-07 -3.042978e-16) triclinic box = (0.074501056 0.042541964 0.10848092) to (5.8949546 3.568587 6.9097701) with tilt (6.5819074e-15 -1.4746425e-07 -3.042978e-16) triclinic box = (0.074501056 0.042541964 0.10848092) to (5.8949546 3.568587 6.9097701) with tilt (6.5819074e-15 -1.4750115e-07 -3.042978e-16) triclinic box = (0.074501056 0.042541964 0.10848092) to (5.8949546 3.568587 6.9097701) with tilt (6.5819074e-15 -1.4750115e-07 -3.0437395e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292436e-05 estimated relative force accuracy = 1.7564624e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0060251203 -4.6775074 2431.0947 422.64733 4790.9107 -4.0650771e-09 -0.2491442 6.464502e-09 -4.6775074 2431.0947 422.64733 4790.9107 -4.0650771e-09 -0.2491442 6.464502e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074519696 0.042541964 0.10848092) to (5.8964294 3.568587 6.9097701) with tilt (6.5819074e-15 -1.4750115e-07 -3.0437395e-16) triclinic box = (0.074519696 0.042552608 0.10848092) to (5.8964294 3.5694798 6.9097701) with tilt (6.5819074e-15 -1.4750115e-07 -3.0437395e-16) triclinic box = (0.074519696 0.042552608 0.10850806) to (5.8964294 3.5694798 6.9114988) with tilt (6.5819074e-15 -1.4750115e-07 -3.0437395e-16) triclinic box = (0.074519696 0.042552608 0.10850806) to (5.8964294 3.5694798 6.9114988) with tilt (6.5835541e-15 -1.4750115e-07 -3.0437395e-16) triclinic box = (0.074519696 0.042552608 0.10850806) to (5.8964294 3.5694798 6.9114988) with tilt (6.5835541e-15 -1.4753805e-07 -3.0437395e-16) triclinic box = (0.074519696 0.042552608 0.10850806) to (5.8964294 3.5694798 6.9114988) with tilt (6.5835541e-15 -1.4753805e-07 -3.044501e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286023e-05 estimated relative force accuracy = 1.7560171e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0049165975 -4.6775098 1632.0989 -413.91341 3904.9538 1.7917279e-09 0.048243342 5.820826e-09 -4.6775098 1632.0989 -413.91341 3904.9538 1.7917279e-09 0.048243342 5.820826e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074538335 0.042552608 0.10850806) to (5.8979043 3.5694798 6.9114988) with tilt (6.5835541e-15 -1.4753805e-07 -3.044501e-16) triclinic box = (0.074538335 0.042563251 0.10850806) to (5.8979043 3.5703726 6.9114988) with tilt (6.5835541e-15 -1.4753805e-07 -3.044501e-16) triclinic box = (0.074538335 0.042563251 0.1085352) to (5.8979043 3.5703726 6.9132276) with tilt (6.5835541e-15 -1.4753805e-07 -3.044501e-16) triclinic box = (0.074538335 0.042563251 0.1085352) to (5.8979043 3.5703726 6.9132276) with tilt (6.5852008e-15 -1.4753805e-07 -3.044501e-16) triclinic box = (0.074538335 0.042563251 0.1085352) to (5.8979043 3.5703726 6.9132276) with tilt (6.5852008e-15 -1.4757496e-07 -3.044501e-16) triclinic box = (0.074538335 0.042563251 0.1085352) to (5.8979043 3.5703726 6.9132276) with tilt (6.5852008e-15 -1.4757496e-07 -3.0452625e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279615e-05 estimated relative force accuracy = 1.7555721e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0038336373 -4.677508 836.71331 -1246.8852 3013.6965 4.094609e-10 0.21634129 -7.3764523e-10 -4.677508 836.71331 -1246.8852 3013.6965 4.094609e-10 0.21634129 -7.3764523e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074556974 0.042563251 0.1085352) to (5.8993791 3.5703726 6.9132276) with tilt (6.5852008e-15 -1.4757496e-07 -3.0452625e-16) triclinic box = (0.074556974 0.042573894 0.1085352) to (5.8993791 3.5712654 6.9132276) with tilt (6.5852008e-15 -1.4757496e-07 -3.0452625e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5852008e-15 -1.4757496e-07 -3.0452625e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4757496e-07 -3.0452625e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.0452625e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273212e-05 estimated relative force accuracy = 1.7551274e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0027304577 -4.6775216 37.887142 -2077.2022 2124.3166 -1.0223758e-09 0.075594532 1.6362294e-09 -4.6775216 37.887142 -2077.2022 2124.3166 -1.0223758e-09 0.075594532 1.6362294e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074575613 0.042573894 0.10856234) to (5.900854 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074575613 0.042584538 0.10856234) to (5.900854 3.5721582 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074575613 0.042584538 0.10858948) to (5.900854 3.5721582 6.9166851) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074575613 0.042584538 0.10858948) to (5.900854 3.5721582 6.9166851) with tilt (6.5884942e-15 -1.4761186e-07 -3.046024e-16) triclinic box = (0.074575613 0.042584538 0.10858948) to (5.900854 3.5721582 6.9166851) with tilt (6.5884942e-15 -1.4764876e-07 -3.046024e-16) triclinic box = (0.074575613 0.042584538 0.10858948) to (5.900854 3.5721582 6.9166851) with tilt (6.5884942e-15 -1.4764876e-07 -3.0467855e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.5266813e-05 estimated relative force accuracy = 1.7546831e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0020008909 -4.6775129 -752.72204 -2905.8144 1245.9492 -6.4546775e-10 -0.11539471 1.306541e-09 -4.6775129 -752.72204 -2905.8144 1245.9492 -6.4546775e-10 -0.11539471 1.306541e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074594253 0.042584538 0.10858948) to (5.9023288 3.5721582 6.9166851) with tilt (6.5884942e-15 -1.4764876e-07 -3.0467855e-16) triclinic box = (0.074594253 0.042595181 0.10858948) to (5.9023288 3.573051 6.9166851) with tilt (6.5884942e-15 -1.4764876e-07 -3.0467855e-16) triclinic box = (0.074594253 0.042595181 0.10861662) to (5.9023288 3.573051 6.9184138) with tilt (6.5884942e-15 -1.4764876e-07 -3.0467855e-16) triclinic box = (0.074594253 0.042595181 0.10861662) to (5.9023288 3.573051 6.9184138) with tilt (6.590141e-15 -1.4764876e-07 -3.0467855e-16) triclinic box = (0.074594253 0.042595181 0.10861662) to (5.9023288 3.573051 6.9184138) with tilt (6.590141e-15 -1.4768567e-07 -3.0467855e-16) triclinic box = (0.074594253 0.042595181 0.10861662) to (5.9023288 3.573051 6.9184138) with tilt (6.590141e-15 -1.4768567e-07 -3.047547e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.526042e-05 estimated relative force accuracy = 1.754239e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0019263495 -4.6774989 -1539.8109 -3727.4204 369.71936 2.4574198e-09 0.0027380296 9.7856229e-10 -4.6774989 -1539.8109 -3727.4204 369.71936 2.4574198e-09 0.0027380296 9.7856229e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074612892 0.042595181 0.10861662) to (5.9038037 3.573051 6.9184138) with tilt (6.590141e-15 -1.4768567e-07 -3.047547e-16) triclinic box = (0.074612892 0.042605825 0.10861662) to (5.9038037 3.5739439 6.9184138) with tilt (6.590141e-15 -1.4768567e-07 -3.047547e-16) triclinic box = (0.074612892 0.042605825 0.10864376) to (5.9038037 3.5739439 6.9201425) with tilt (6.590141e-15 -1.4768567e-07 -3.047547e-16) triclinic box = (0.074612892 0.042605825 0.10864376) to (5.9038037 3.5739439 6.9201425) with tilt (6.5917877e-15 -1.4768567e-07 -3.047547e-16) triclinic box = (0.074612892 0.042605825 0.10864376) to (5.9038037 3.5739439 6.9201425) with tilt (6.5917877e-15 -1.4772257e-07 -3.047547e-16) triclinic box = (0.074612892 0.042605825 0.10864376) to (5.9038037 3.5739439 6.9201425) with tilt (6.5917877e-15 -1.4772257e-07 -3.0483085e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254031e-05 estimated relative force accuracy = 1.7537954e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.002037176 -4.677516 -2330.4908 -4550.1339 -515.15332 8.5162191e-09 -0.10228889 7.343434e-09 -4.677516 -2330.4908 -4550.1339 -515.15332 8.5162191e-09 -0.10228889 7.343434e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074631531 0.042605825 0.10864376) to (5.9052785 3.5739439 6.9201425) with tilt (6.5917877e-15 -1.4772257e-07 -3.0483085e-16) triclinic box = (0.074631531 0.042616468 0.10864376) to (5.9052785 3.5748367 6.9201425) with tilt (6.5917877e-15 -1.4772257e-07 -3.0483085e-16) triclinic box = (0.074631531 0.042616468 0.1086709) to (5.9052785 3.5748367 6.9218713) with tilt (6.5917877e-15 -1.4772257e-07 -3.0483085e-16) triclinic box = (0.074631531 0.042616468 0.1086709) to (5.9052785 3.5748367 6.9218713) with tilt (6.5934344e-15 -1.4772257e-07 -3.0483085e-16) triclinic box = (0.074631531 0.042616468 0.1086709) to (5.9052785 3.5748367 6.9218713) with tilt (6.5934344e-15 -1.4775947e-07 -3.0483085e-16) triclinic box = (0.074631531 0.042616468 0.1086709) to (5.9052785 3.5748367 6.9218713) with tilt (6.5934344e-15 -1.4775947e-07 -3.04907e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247647e-05 estimated relative force accuracy = 1.753352e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0033642734 -4.6774868 -3108.0387 -5368.528 -1380.778 4.3584494e-09 -0.01889291 2.3516817e-09 -4.6774868 -3108.0387 -5368.528 -1380.778 4.3584494e-09 -0.01889291 2.3516817e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07465017 0.042616468 0.1086709) to (5.9067534 3.5748367 6.9218713) with tilt (6.5934344e-15 -1.4775947e-07 -3.04907e-16) triclinic box = (0.07465017 0.042627112 0.1086709) to (5.9067534 3.5757295 6.9218713) with tilt (6.5934344e-15 -1.4775947e-07 -3.04907e-16) triclinic box = (0.07465017 0.042627112 0.10869804) to (5.9067534 3.5757295 6.9236) with tilt (6.5934344e-15 -1.4775947e-07 -3.04907e-16) triclinic box = (0.07465017 0.042627112 0.10869804) to (5.9067534 3.5757295 6.9236) with tilt (6.5950811e-15 -1.4775947e-07 -3.04907e-16) triclinic box = (0.07465017 0.042627112 0.10869804) to (5.9067534 3.5757295 6.9236) with tilt (6.5950811e-15 -1.4779638e-07 -3.04907e-16) triclinic box = (0.07465017 0.042627112 0.10869804) to (5.9067534 3.5757295 6.9236) with tilt (6.5950811e-15 -1.4779638e-07 -3.0498316e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241267e-05 estimated relative force accuracy = 1.752909e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0046807901 -4.6774867 -3891.3372 -6185.1643 -2252.7873 1.1129202e-08 0.2213835 7.319481e-09 -4.6774867 -3891.3372 -6185.1643 -2252.7873 1.1129202e-08 0.2213835 7.319481e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07466881 0.042627112 0.10869804) to (5.9082282 3.5757295 6.9236) with tilt (6.5950811e-15 -1.4779638e-07 -3.0498316e-16) triclinic box = (0.07466881 0.042637755 0.10869804) to (5.9082282 3.5766223 6.9236) with tilt (6.5950811e-15 -1.4779638e-07 -3.0498316e-16) triclinic box = (0.07466881 0.042637755 0.10872518) to (5.9082282 3.5766223 6.9253288) with tilt (6.5950811e-15 -1.4779638e-07 -3.0498316e-16) triclinic box = (0.07466881 0.042637755 0.10872518) to (5.9082282 3.5766223 6.9253288) with tilt (6.5967278e-15 -1.4779638e-07 -3.0498316e-16) triclinic box = (0.07466881 0.042637755 0.10872518) to (5.9082282 3.5766223 6.9253288) with tilt (6.5967278e-15 -1.4783328e-07 -3.0498316e-16) triclinic box = (0.07466881 0.042637755 0.10872518) to (5.9082282 3.5766223 6.9253288) with tilt (6.5967278e-15 -1.4783328e-07 -3.0505931e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234893e-05 estimated relative force accuracy = 1.7524663e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0059978194 -4.677476 -4671.6969 -6995.3586 -3120.8538 -3.0323559e-09 0.09977737 2.8142427e-09 -4.677476 -4671.6969 -6995.3586 -3120.8538 -3.0323559e-09 0.09977737 2.8142427e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074687449 0.042637755 0.10872518) to (5.909703 3.5766223 6.9253288) with tilt (6.5967278e-15 -1.4783328e-07 -3.0505931e-16) triclinic box = (0.074687449 0.042648399 0.10872518) to (5.909703 3.5775151 6.9253288) with tilt (6.5967278e-15 -1.4783328e-07 -3.0505931e-16) triclinic box = (0.074687449 0.042648399 0.10875232) to (5.909703 3.5775151 6.9270575) with tilt (6.5967278e-15 -1.4783328e-07 -3.0505931e-16) triclinic box = (0.074687449 0.042648399 0.10875232) to (5.909703 3.5775151 6.9270575) with tilt (6.5983745e-15 -1.4783328e-07 -3.0505931e-16) triclinic box = (0.074687449 0.042648399 0.10875232) to (5.909703 3.5775151 6.9270575) with tilt (6.5983745e-15 -1.4787018e-07 -3.0505931e-16) triclinic box = (0.074687449 0.042648399 0.10875232) to (5.909703 3.5775151 6.9270575) with tilt (6.5983745e-15 -1.4787018e-07 -3.0513546e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228523e-05 estimated relative force accuracy = 1.7520239e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0073252331 -4.6774519 -5442.0812 -7804.5192 -3986.3667 -1.0347072e-09 -0.0034059927 -2.6581401e-09 -4.6774519 -5442.0812 -7804.5192 -3986.3667 -1.0347072e-09 -0.0034059927 -2.6581401e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074706088 0.042648399 0.10875232) to (5.9111779 3.5775151 6.9270575) with tilt (6.5983745e-15 -1.4787018e-07 -3.0513546e-16) triclinic box = (0.074706088 0.042659042 0.10875232) to (5.9111779 3.5784079 6.9270575) with tilt (6.5983745e-15 -1.4787018e-07 -3.0513546e-16) triclinic box = (0.074706088 0.042659042 0.10877946) to (5.9111779 3.5784079 6.9287862) with tilt (6.5983745e-15 -1.4787018e-07 -3.0513546e-16) triclinic box = (0.074706088 0.042659042 0.10877946) to (5.9111779 3.5784079 6.9287862) with tilt (6.6000212e-15 -1.4787018e-07 -3.0513546e-16) triclinic box = (0.074706088 0.042659042 0.10877946) to (5.9111779 3.5784079 6.9287862) with tilt (6.6000212e-15 -1.4790708e-07 -3.0513546e-16) triclinic box = (0.074706088 0.042659042 0.10877946) to (5.9111779 3.5784079 6.9287862) with tilt (6.6000212e-15 -1.4790708e-07 -3.0521161e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912063 estimated absolute RMS force accuracy = 2.5222158e-05 estimated relative force accuracy = 1.7515819e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0086506883 -4.6774358 -6216.5261 -8612.3261 -4841.0399 2.9323959e-09 0.03174088 -5.0832874e-10 -4.6774358 -6216.5261 -8612.3261 -4841.0399 2.9323959e-09 0.03174088 -5.0832874e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074724727 0.042659042 0.10877946) to (5.9126527 3.5784079 6.9287862) with tilt (6.6000212e-15 -1.4790708e-07 -3.0521161e-16) triclinic box = (0.074724727 0.042669686 0.10877946) to (5.9126527 3.5793008 6.9287862) with tilt (6.6000212e-15 -1.4790708e-07 -3.0521161e-16) triclinic box = (0.074724727 0.042669686 0.10880661) to (5.9126527 3.5793008 6.930515) with tilt (6.6000212e-15 -1.4790708e-07 -3.0521161e-16) triclinic box = (0.074724727 0.042669686 0.10880661) to (5.9126527 3.5793008 6.930515) with tilt (6.6016679e-15 -1.4790708e-07 -3.0521161e-16) triclinic box = (0.074724727 0.042669686 0.10880661) to (5.9126527 3.5793008 6.930515) with tilt (6.6016679e-15 -1.4794399e-07 -3.0521161e-16) triclinic box = (0.074724727 0.042669686 0.10880661) to (5.9126527 3.5793008 6.930515) with tilt (6.6016679e-15 -1.4794399e-07 -3.0528776e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215797e-05 estimated relative force accuracy = 1.7511402e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.0099606368 -4.6774142 -6984.7051 -9414.6723 -5702.0589 1.9050654e-09 0.017649301 1.7798732e-09 -4.6774142 -6984.7051 -9414.6723 -5702.0589 1.9050654e-09 0.017649301 1.7798732e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074743367 0.042669686 0.10880661) to (5.9141276 3.5793008 6.930515) with tilt (6.6016679e-15 -1.4794399e-07 -3.0528776e-16) triclinic box = (0.074743367 0.042680329 0.10880661) to (5.9141276 3.5801936 6.930515) with tilt (6.6016679e-15 -1.4794399e-07 -3.0528776e-16) triclinic box = (0.074743367 0.042680329 0.10883375) to (5.9141276 3.5801936 6.9322437) with tilt (6.6016679e-15 -1.4794399e-07 -3.0528776e-16) triclinic box = (0.074743367 0.042680329 0.10883375) to (5.9141276 3.5801936 6.9322437) with tilt (6.6033147e-15 -1.4794399e-07 -3.0528776e-16) triclinic box = (0.074743367 0.042680329 0.10883375) to (5.9141276 3.5801936 6.9322437) with tilt (6.6033147e-15 -1.4798089e-07 -3.0528776e-16) triclinic box = (0.074743367 0.042680329 0.10883375) to (5.9141276 3.5801936 6.9322437) with tilt (6.6033147e-15 -1.4798089e-07 -3.0536391e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209442e-05 estimated relative force accuracy = 1.7506988e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.011281831 -4.6773946 -7751.1103 -10214.123 -6558.548 -4.8976759e-09 -0.10535656 -7.6671493e-09 -4.6773946 -7751.1103 -10214.123 -6558.548 -4.8976759e-09 -0.10535656 -7.6671493e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074762006 0.042680329 0.10883375) to (5.9156024 3.5801936 6.9322437) with tilt (6.6033147e-15 -1.4798089e-07 -3.0536391e-16) triclinic box = (0.074762006 0.042690973 0.10883375) to (5.9156024 3.5810864 6.9322437) with tilt (6.6033147e-15 -1.4798089e-07 -3.0536391e-16) triclinic box = (0.074762006 0.042690973 0.10886089) to (5.9156024 3.5810864 6.9339725) with tilt (6.6033147e-15 -1.4798089e-07 -3.0536391e-16) triclinic box = (0.074762006 0.042690973 0.10886089) to (5.9156024 3.5810864 6.9339725) with tilt (6.6049614e-15 -1.4798089e-07 -3.0536391e-16) triclinic box = (0.074762006 0.042690973 0.10886089) to (5.9156024 3.5810864 6.9339725) with tilt (6.6049614e-15 -1.4801779e-07 -3.0536391e-16) triclinic box = (0.074762006 0.042690973 0.10886089) to (5.9156024 3.5810864 6.9339725) with tilt (6.6049614e-15 -1.4801779e-07 -3.0544006e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203091e-05 estimated relative force accuracy = 1.7502578e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.01260774 -4.6773728 -8515.6937 -11013.688 -7405.8561 4.8732051e-10 -0.07558144 4.2701598e-09 -4.6773728 -8515.6937 -11013.688 -7405.8561 4.8732051e-10 -0.07558144 4.2701598e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074780645 0.042690973 0.10886089) to (5.9170773 3.5810864 6.9339725) with tilt (6.6049614e-15 -1.4801779e-07 -3.0544006e-16) triclinic box = (0.074780645 0.042701616 0.10886089) to (5.9170773 3.5819792 6.9339725) with tilt (6.6049614e-15 -1.4801779e-07 -3.0544006e-16) triclinic box = (0.074780645 0.042701616 0.10888803) to (5.9170773 3.5819792 6.9357012) with tilt (6.6049614e-15 -1.4801779e-07 -3.0544006e-16) triclinic box = (0.074780645 0.042701616 0.10888803) to (5.9170773 3.5819792 6.9357012) with tilt (6.6066081e-15 -1.4801779e-07 -3.0544006e-16) triclinic box = (0.074780645 0.042701616 0.10888803) to (5.9170773 3.5819792 6.9357012) with tilt (6.6066081e-15 -1.480547e-07 -3.0544006e-16) triclinic box = (0.074780645 0.042701616 0.10888803) to (5.9170773 3.5819792 6.9357012) with tilt (6.6066081e-15 -1.480547e-07 -3.0551621e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911074 estimated absolute RMS force accuracy = 2.5196745e-05 estimated relative force accuracy = 1.7498171e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.013918499 -4.6773413 -9276.2039 -11808.983 -8256.121 -4.5117861e-09 0.14628281 9.4975579e-09 -4.6773413 -9276.2039 -11808.983 -8256.121 -4.5117861e-09 0.14628281 9.4975579e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074799284 0.042701616 0.10888803) to (5.9185521 3.5819792 6.9357012) with tilt (6.6066081e-15 -1.480547e-07 -3.0551621e-16) triclinic box = (0.074799284 0.04271226 0.10888803) to (5.9185521 3.582872 6.9357012) with tilt (6.6066081e-15 -1.480547e-07 -3.0551621e-16) triclinic box = (0.074799284 0.04271226 0.10891517) to (5.9185521 3.582872 6.9374299) with tilt (6.6066081e-15 -1.480547e-07 -3.0551621e-16) triclinic box = (0.074799284 0.04271226 0.10891517) to (5.9185521 3.582872 6.9374299) with tilt (6.6082548e-15 -1.480547e-07 -3.0551621e-16) triclinic box = (0.074799284 0.04271226 0.10891517) to (5.9185521 3.582872 6.9374299) with tilt (6.6082548e-15 -1.480916e-07 -3.0551621e-16) triclinic box = (0.074799284 0.04271226 0.10891517) to (5.9185521 3.582872 6.9374299) with tilt (6.6082548e-15 -1.480916e-07 -3.0559236e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.5190403e-05 estimated relative force accuracy = 1.7493767e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.015237152 -4.6773201 -10036.186 -12601.166 -9102.6279 -1.1056905e-08 0.0043654214 4.6918435e-09 -4.6773201 -10036.186 -12601.166 -9102.6279 -1.1056905e-08 0.0043654214 4.6918435e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90780 ave 90780 max 90780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90780 Ave neighs/atom = 3782.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074817924 0.04271226 0.10891517) to (5.920027 3.582872 6.9374299) with tilt (6.6082548e-15 -1.480916e-07 -3.0559236e-16) triclinic box = (0.074817924 0.042722903 0.10891517) to (5.920027 3.5837648 6.9374299) with tilt (6.6082548e-15 -1.480916e-07 -3.0559236e-16) triclinic box = (0.074817924 0.042722903 0.10894231) to (5.920027 3.5837648 6.9391587) with tilt (6.6082548e-15 -1.480916e-07 -3.0559236e-16) triclinic box = (0.074817924 0.042722903 0.10894231) to (5.920027 3.5837648 6.9391587) with tilt (6.6099015e-15 -1.480916e-07 -3.0559236e-16) triclinic box = (0.074817924 0.042722903 0.10894231) to (5.920027 3.5837648 6.9391587) with tilt (6.6099015e-15 -1.481285e-07 -3.0559236e-16) triclinic box = (0.074817924 0.042722903 0.10894231) to (5.920027 3.5837648 6.9391587) with tilt (6.6099015e-15 -1.481285e-07 -3.0566851e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184067e-05 estimated relative force accuracy = 1.7489366e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.016547776 -4.6772922 -10790.087 -13391.437 -9945.4607 -1.4008453e-08 0.089368571 -2.246465e-09 -4.6772922 -10790.087 -13391.437 -9945.4607 -1.4008453e-08 0.089368571 -2.246465e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074836563 0.042722903 0.10894231) to (5.9215018 3.5837648 6.9391587) with tilt (6.6099015e-15 -1.481285e-07 -3.0566851e-16) triclinic box = (0.074836563 0.042733547 0.10894231) to (5.9215018 3.5846577 6.9391587) with tilt (6.6099015e-15 -1.481285e-07 -3.0566851e-16) triclinic box = (0.074836563 0.042733547 0.10896945) to (5.9215018 3.5846577 6.9408874) with tilt (6.6099015e-15 -1.481285e-07 -3.0566851e-16) triclinic box = (0.074836563 0.042733547 0.10896945) to (5.9215018 3.5846577 6.9408874) with tilt (6.6115482e-15 -1.481285e-07 -3.0566851e-16) triclinic box = (0.074836563 0.042733547 0.10896945) to (5.9215018 3.5846577 6.9408874) with tilt (6.6115482e-15 -1.481654e-07 -3.0566851e-16) triclinic box = (0.074836563 0.042733547 0.10896945) to (5.9215018 3.5846577 6.9408874) with tilt (6.6115482e-15 -1.481654e-07 -3.0574466e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.5177735e-05 estimated relative force accuracy = 1.7484969e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.017872112 -4.677236 -11540.786 -14173.848 -10784.335 -1.0451555e-08 -0.086282807 -7.6019078e-10 -4.677236 -11540.786 -14173.848 -10784.335 -1.0451555e-08 -0.086282807 -7.6019078e-10 Loop time of 5.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074855202 0.042733547 0.10896945) to (5.9229766 3.5846577 6.9408874) with tilt (6.6115482e-15 -1.481654e-07 -3.0574466e-16) triclinic box = (0.074855202 0.04274419 0.10896945) to (5.9229766 3.5855505 6.9408874) with tilt (6.6115482e-15 -1.481654e-07 -3.0574466e-16) triclinic box = (0.074855202 0.04274419 0.10899659) to (5.9229766 3.5855505 6.9426162) with tilt (6.6115482e-15 -1.481654e-07 -3.0574466e-16) triclinic box = (0.074855202 0.04274419 0.10899659) to (5.9229766 3.5855505 6.9426162) with tilt (6.6131949e-15 -1.481654e-07 -3.0574466e-16) triclinic box = (0.074855202 0.04274419 0.10899659) to (5.9229766 3.5855505 6.9426162) with tilt (6.6131949e-15 -1.4820231e-07 -3.0574466e-16) triclinic box = (0.074855202 0.04274419 0.10899659) to (5.9229766 3.5855505 6.9426162) with tilt (6.6131949e-15 -1.4820231e-07 -3.0582081e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171407e-05 estimated relative force accuracy = 1.7480575e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.019181518 -4.6772333 -12295.166 -14963.445 -11623.531 -1.0094173e-08 -0.046499389 -6.2415885e-10 -4.6772333 -12295.166 -14963.445 -11623.531 -1.0094173e-08 -0.046499389 -6.2415885e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074873841 0.04274419 0.10899659) to (5.9244515 3.5855505 6.9426162) with tilt (6.6131949e-15 -1.4820231e-07 -3.0582081e-16) triclinic box = (0.074873841 0.042754834 0.10899659) to (5.9244515 3.5864433 6.9426162) with tilt (6.6131949e-15 -1.4820231e-07 -3.0582081e-16) triclinic box = (0.074873841 0.042754834 0.10902373) to (5.9244515 3.5864433 6.9443449) with tilt (6.6131949e-15 -1.4820231e-07 -3.0582081e-16) triclinic box = (0.074873841 0.042754834 0.10902373) to (5.9244515 3.5864433 6.9443449) with tilt (6.6148416e-15 -1.4820231e-07 -3.0582081e-16) triclinic box = (0.074873841 0.042754834 0.10902373) to (5.9244515 3.5864433 6.9443449) with tilt (6.6148416e-15 -1.4823921e-07 -3.0582081e-16) triclinic box = (0.074873841 0.042754834 0.10902373) to (5.9244515 3.5864433 6.9443449) with tilt (6.6148416e-15 -1.4823921e-07 -3.0589696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.5165085e-05 estimated relative force accuracy = 1.7476184e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.020488616 -4.6771885 -13041.332 -15744.639 -12456.879 3.4494593e-09 -0.029225045 -4.5195141e-09 -4.6771885 -13041.332 -15744.639 -12456.879 3.4494593e-09 -0.029225045 -4.5195141e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074892481 0.042754834 0.10902373) to (5.9259263 3.5864433 6.9443449) with tilt (6.6148416e-15 -1.4823921e-07 -3.0589696e-16) triclinic box = (0.074892481 0.042765477 0.10902373) to (5.9259263 3.5873361 6.9443449) with tilt (6.6148416e-15 -1.4823921e-07 -3.0589696e-16) triclinic box = (0.074892481 0.042765477 0.10905087) to (5.9259263 3.5873361 6.9460736) with tilt (6.6148416e-15 -1.4823921e-07 -3.0589696e-16) triclinic box = (0.074892481 0.042765477 0.10905087) to (5.9259263 3.5873361 6.9460736) with tilt (6.6164883e-15 -1.4823921e-07 -3.0589696e-16) triclinic box = (0.074892481 0.042765477 0.10905087) to (5.9259263 3.5873361 6.9460736) with tilt (6.6164883e-15 -1.4827611e-07 -3.0589696e-16) triclinic box = (0.074892481 0.042765477 0.10905087) to (5.9259263 3.5873361 6.9460736) with tilt (6.6164883e-15 -1.4827611e-07 -3.0597311e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158767e-05 estimated relative force accuracy = 1.7471797e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.021809359 -4.6771343 -13783.674 -16518.384 -13288.396 -2.8785546e-09 -0.0062602092 5.7065723e-09 -4.6771343 -13783.674 -16518.384 -13288.396 -2.8785546e-09 -0.0062602092 5.7065723e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07491112 0.042765477 0.10905087) to (5.9274012 3.5873361 6.9460736) with tilt (6.6164883e-15 -1.4827611e-07 -3.0597311e-16) triclinic box = (0.07491112 0.04277612 0.10905087) to (5.9274012 3.5882289 6.9460736) with tilt (6.6164883e-15 -1.4827611e-07 -3.0597311e-16) triclinic box = (0.07491112 0.04277612 0.10907801) to (5.9274012 3.5882289 6.9478024) with tilt (6.6164883e-15 -1.4827611e-07 -3.0597311e-16) triclinic box = (0.07491112 0.04277612 0.10907801) to (5.9274012 3.5882289 6.9478024) with tilt (6.6181351e-15 -1.4827611e-07 -3.0597311e-16) triclinic box = (0.07491112 0.04277612 0.10907801) to (5.9274012 3.5882289 6.9478024) with tilt (6.6181351e-15 -1.4831302e-07 -3.0597311e-16) triclinic box = (0.07491112 0.04277612 0.10907801) to (5.9274012 3.5882289 6.9478024) with tilt (6.6181351e-15 -1.4831302e-07 -3.0604926e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152454e-05 estimated relative force accuracy = 1.7467412e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.023126492 -4.6771081 -14528.275 -17296.85 -14115.24 4.3140707e-09 0.033716129 -9.4762061e-10 -4.6771081 -14528.275 -17296.85 -14115.24 4.3140707e-09 0.033716129 -9.4762061e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074929759 0.04277612 0.10907801) to (5.928876 3.5882289 6.9478024) with tilt (6.6181351e-15 -1.4831302e-07 -3.0604926e-16) triclinic box = (0.074929759 0.042786764 0.10907801) to (5.928876 3.5891217 6.9478024) with tilt (6.6181351e-15 -1.4831302e-07 -3.0604926e-16) triclinic box = (0.074929759 0.042786764 0.10910515) to (5.928876 3.5891217 6.9495311) with tilt (6.6181351e-15 -1.4831302e-07 -3.0604926e-16) triclinic box = (0.074929759 0.042786764 0.10910515) to (5.928876 3.5891217 6.9495311) with tilt (6.6197818e-15 -1.4831302e-07 -3.0604926e-16) triclinic box = (0.074929759 0.042786764 0.10910515) to (5.928876 3.5891217 6.9495311) with tilt (6.6197818e-15 -1.4834992e-07 -3.0604926e-16) triclinic box = (0.074929759 0.042786764 0.10910515) to (5.928876 3.5891217 6.9495311) with tilt (6.6197818e-15 -1.4834992e-07 -3.0612541e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146145e-05 estimated relative force accuracy = 1.7463031e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 622 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 622 0.024434438 -4.6770562 -15266.159 -18069.207 -14938.869 -3.5875257e-09 0.10322199 -2.4516428e-09 -4.6770562 -15266.159 -18069.207 -14938.869 -3.5875257e-09 0.10322199 -2.4516428e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 28.333830258625543053 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074556974 0.042786764 0.10910515) to (5.8993791 3.5891217 6.9495311) with tilt (6.6197818e-15 -1.4834992e-07 -3.0612541e-16) triclinic box = (0.074556974 0.042573894 0.10910515) to (5.8993791 3.5712654 6.9495311) with tilt (6.6197818e-15 -1.4834992e-07 -3.0612541e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.6197818e-15 -1.4834992e-07 -3.0612541e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4834992e-07 -3.0612541e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.0612541e-16) triclinic box = (0.074556974 0.042573894 0.10856234) to (5.8993791 3.5712654 6.9149563) with tilt (6.5868475e-15 -1.4761186e-07 -3.046024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273212e-05 estimated relative force accuracy = 1.7551274e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 622 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 622 0 -4.6775216 37.887142 -2077.2022 2124.3166 -2.4922046e-09 0.075594517 6.6230666e-10 -4.6775216 37.887142 -2077.2022 2124.3166 -2.4922046e-09 0.075594517 6.6230666e-10 624 0 -4.6775218 37.140991 -2073.0709 2119.9402 -3.4989405e-09 -0.15995778 7.9214463e-09 -4.6775218 37.140991 -2073.0709 2119.9402 -3.4989405e-09 -0.15995778 7.9214463e-09 Loop time of 0.0467908 on 1 procs for 2 steps with 24 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 = -4.67752156291242 -4.67752180178363 -4.67752180178363 Force two-norm initial, final = 0.25945109 0.25892488 Force max component initial, final = 0.18548952 0.18510682 Final line search alpha, max atom move = 4.220536e-06 7.8125e-07 Iterations, force evaluations = 2 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042033 | 0.042033 | 0.042033 | 0.0 | 89.83 Bond | 6.922e-06 | 6.922e-06 | 6.922e-06 | 0.0 | 0.01 Kspace | 6.6245e-05 | 6.6245e-05 | 6.6245e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020758 | 0.0020758 | 0.0020758 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.047e-06 | 3.047e-06 | 3.047e-06 | 0.0 | 0.01 Other | | 0.002606 | | | 5.57 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273211e-05 estimated relative force accuracy = 1.7551273e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 624 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) = 20.64 | 20.64 | 20.64 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 624 0.0027493245 -4.6775218 37.136726 -2073.0709 2119.9257 -5.0926015e-09 -0.15993698 5.7047131e-09 -4.6775218 37.136726 -2073.0709 2119.9257 -5.0926015e-09 -0.15993698 5.7047131e-09 625 0.0028298991 -4.6775206 37.513585 -2073.0783 2120.049 -3.0536263e-10 -0.12835945 -5.6304642e-09 -4.6775206 37.513585 -2073.0783 2120.049 -3.0536263e-10 -0.12835945 -5.6304642e-09 Loop time of 0.00877092 on 1 procs for 1 steps with 24 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 = -4.67752180178142 -4.67752180178142 -4.67752059115986 Force two-norm initial, final = 0.0099526693 0.0099982844 Force max component initial, final = 0.0027493245 0.0028298991 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 | 0.0082746 | 0.0082746 | 0.0082746 | 0.0 | 94.34 Bond | 1.062e-06 | 1.062e-06 | 1.062e-06 | 0.0 | 0.01 Kspace | 1.3516e-05 | 1.3516e-05 | 1.3516e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042914 | 0.00042914 | 0.00042914 | 0.0 | 4.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.256e-05 | | | 0.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (0.074184028 0.042579286 0.1085517) to (5.8698824 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074184028 0.042366389 0.1085517) to (5.8698824 3.5534037 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074184028 0.042366389 0.10800895) to (5.8698824 3.5534037 6.8803921) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074184028 0.042366389 0.10800895) to (5.8698824 3.5534037 6.8803921) with tilt (6.5188329e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074184028 0.042366389 0.10800895) to (5.8698824 3.5534037 6.8803921) with tilt (6.5188329e-15 -1.4632208e-07 -3.028207e-16) triclinic box = (0.074184028 0.042366389 0.10800895) to (5.8698824 3.5534037 6.8803921) with tilt (6.5188329e-15 -1.4632208e-07 -3.013066e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402189e-05 estimated relative force accuracy = 1.7640844e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.028567108 -4.6770445 16486.604 15098.544 20440.189 1.6203741e-09 -0.070654461 1.0595388e-09 -4.6770445 16486.604 15098.544 20440.189 1.6203741e-09 -0.070654461 1.0595388e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074202667 0.042366389 0.10800895) to (5.8713572 3.5534037 6.8803921) with tilt (6.5188329e-15 -1.4632208e-07 -3.013066e-16) triclinic box = (0.074202667 0.042377034 0.10800895) to (5.8713572 3.5542965 6.8803921) with tilt (6.5188329e-15 -1.4632208e-07 -3.013066e-16) triclinic box = (0.074202667 0.042377034 0.10803608) to (5.8713572 3.5542965 6.8821209) with tilt (6.5188329e-15 -1.4632208e-07 -3.013066e-16) triclinic box = (0.074202667 0.042377034 0.10803608) to (5.8713572 3.5542965 6.8821209) with tilt (6.5204708e-15 -1.4632208e-07 -3.013066e-16) triclinic box = (0.074202667 0.042377034 0.10803608) to (5.8713572 3.5542965 6.8821209) with tilt (6.5204708e-15 -1.4635885e-07 -3.013066e-16) triclinic box = (0.074202667 0.042377034 0.10803608) to (5.8713572 3.5542965 6.8821209) with tilt (6.5204708e-15 -1.4635885e-07 -3.0138231e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.5395694e-05 estimated relative force accuracy = 1.7636333e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.027223982 -4.677107 15633.568 14208.158 19488.216 1.2492123e-08 0.10353068 7.3314687e-09 -4.677107 15633.568 14208.158 19488.216 1.2492123e-08 0.10353068 7.3314687e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074221306 0.042377034 0.10803608) to (5.8728321 3.5542965 6.8821209) with tilt (6.5204708e-15 -1.4635885e-07 -3.0138231e-16) triclinic box = (0.074221306 0.042387679 0.10803608) to (5.8728321 3.5551893 6.8821209) with tilt (6.5204708e-15 -1.4635885e-07 -3.0138231e-16) triclinic box = (0.074221306 0.042387679 0.10806322) to (5.8728321 3.5551893 6.8838496) with tilt (6.5204708e-15 -1.4635885e-07 -3.0138231e-16) triclinic box = (0.074221306 0.042387679 0.10806322) to (5.8728321 3.5551893 6.8838496) with tilt (6.5221087e-15 -1.4635885e-07 -3.0138231e-16) triclinic box = (0.074221306 0.042387679 0.10806322) to (5.8728321 3.5551893 6.8838496) with tilt (6.5221087e-15 -1.4639561e-07 -3.0138231e-16) triclinic box = (0.074221306 0.042387679 0.10806322) to (5.8728321 3.5551893 6.8838496) with tilt (6.5221087e-15 -1.4639561e-07 -3.0145801e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.5389204e-05 estimated relative force accuracy = 1.7631826e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.025890955 -4.6771476 14783.834 13324.428 18546.199 7.9952656e-09 0.078690965 1.2492165e-09 -4.6771476 14783.834 13324.428 18546.199 7.9952656e-09 0.078690965 1.2492165e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074239945 0.042387679 0.10806322) to (5.8743069 3.5551893 6.8838496) with tilt (6.5221087e-15 -1.4639561e-07 -3.0145801e-16) triclinic box = (0.074239945 0.042398324 0.10806322) to (5.8743069 3.5560822 6.8838496) with tilt (6.5221087e-15 -1.4639561e-07 -3.0145801e-16) triclinic box = (0.074239945 0.042398324 0.10809036) to (5.8743069 3.5560822 6.8855784) with tilt (6.5221087e-15 -1.4639561e-07 -3.0145801e-16) triclinic box = (0.074239945 0.042398324 0.10809036) to (5.8743069 3.5560822 6.8855784) with tilt (6.5237466e-15 -1.4639561e-07 -3.0145801e-16) triclinic box = (0.074239945 0.042398324 0.10809036) to (5.8743069 3.5560822 6.8855784) with tilt (6.5237466e-15 -1.4643238e-07 -3.0145801e-16) triclinic box = (0.074239945 0.042398324 0.10809036) to (5.8743069 3.5560822 6.8855784) with tilt (6.5237466e-15 -1.4643238e-07 -3.0153372e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382719e-05 estimated relative force accuracy = 1.7627323e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.024558216 -4.6771774 13945.088 12445.122 17613.945 -4.2499071e-09 -0.035112899 3.0242436e-10 -4.6771774 13945.088 12445.122 17613.945 -4.2499071e-09 -0.035112899 3.0242436e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074258585 0.042398324 0.10809036) to (5.8757818 3.5560822 6.8855784) with tilt (6.5237466e-15 -1.4643238e-07 -3.0153372e-16) triclinic box = (0.074258585 0.042408969 0.10809036) to (5.8757818 3.556975 6.8855784) with tilt (6.5237466e-15 -1.4643238e-07 -3.0153372e-16) triclinic box = (0.074258585 0.042408969 0.1081175) to (5.8757818 3.556975 6.8873071) with tilt (6.5237466e-15 -1.4643238e-07 -3.0153372e-16) triclinic box = (0.074258585 0.042408969 0.1081175) to (5.8757818 3.556975 6.8873071) with tilt (6.5253845e-15 -1.4643238e-07 -3.0153372e-16) triclinic box = (0.074258585 0.042408969 0.1081175) to (5.8757818 3.556975 6.8873071) with tilt (6.5253845e-15 -1.4646914e-07 -3.0153372e-16) triclinic box = (0.074258585 0.042408969 0.1081175) to (5.8757818 3.556975 6.8873071) with tilt (6.5253845e-15 -1.4646914e-07 -3.0160942e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376238e-05 estimated relative force accuracy = 1.7622822e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.023217578 -4.6772307 13099.003 11565.131 16667.242 -4.1546884e-09 0.11734989 3.290609e-09 -4.6772307 13099.003 11565.131 16667.242 -4.1546884e-09 0.11734989 3.290609e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074277224 0.042408969 0.1081175) to (5.8772566 3.556975 6.8873071) with tilt (6.5253845e-15 -1.4646914e-07 -3.0160942e-16) triclinic box = (0.074277224 0.042419613 0.1081175) to (5.8772566 3.5578678 6.8873071) with tilt (6.5253845e-15 -1.4646914e-07 -3.0160942e-16) triclinic box = (0.074277224 0.042419613 0.10814464) to (5.8772566 3.5578678 6.8890358) with tilt (6.5253845e-15 -1.4646914e-07 -3.0160942e-16) triclinic box = (0.074277224 0.042419613 0.10814464) to (5.8772566 3.5578678 6.8890358) with tilt (6.5270224e-15 -1.4646914e-07 -3.0160942e-16) triclinic box = (0.074277224 0.042419613 0.10814464) to (5.8772566 3.5578678 6.8890358) with tilt (6.5270224e-15 -1.4650591e-07 -3.0160942e-16) triclinic box = (0.074277224 0.042419613 0.10814464) to (5.8772566 3.5578678 6.8890358) with tilt (6.5270224e-15 -1.4650591e-07 -3.0168513e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369763e-05 estimated relative force accuracy = 1.7618325e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.021880305 -4.6772633 12260.273 10691.147 15739.292 -5.071206e-10 -0.19519382 6.2438365e-09 -4.6772633 12260.273 10691.147 15739.292 -5.071206e-10 -0.19519382 6.2438365e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074295863 0.042419613 0.10814464) to (5.8787315 3.5578678 6.8890358) with tilt (6.5270224e-15 -1.4650591e-07 -3.0168513e-16) triclinic box = (0.074295863 0.042430258 0.10814464) to (5.8787315 3.5587606 6.8890358) with tilt (6.5270224e-15 -1.4650591e-07 -3.0168513e-16) triclinic box = (0.074295863 0.042430258 0.10817177) to (5.8787315 3.5587606 6.8907646) with tilt (6.5270224e-15 -1.4650591e-07 -3.0168513e-16) triclinic box = (0.074295863 0.042430258 0.10817177) to (5.8787315 3.5587606 6.8907646) with tilt (6.5286603e-15 -1.4650591e-07 -3.0168513e-16) triclinic box = (0.074295863 0.042430258 0.10817177) to (5.8787315 3.5587606 6.8907646) with tilt (6.5286603e-15 -1.4654267e-07 -3.0168513e-16) triclinic box = (0.074295863 0.042430258 0.10817177) to (5.8787315 3.5587606 6.8907646) with tilt (6.5286603e-15 -1.4654267e-07 -3.0176083e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363292e-05 estimated relative force accuracy = 1.7613832e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.020545612 -4.6772894 11427.809 9817.9184 14811.584 -2.6700887e-09 -0.062802597 5.9980894e-09 -4.6772894 11427.809 9817.9184 14811.584 -2.6700887e-09 -0.062802597 5.9980894e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074314502 0.042430258 0.10817177) to (5.8802063 3.5587606 6.8907646) with tilt (6.5286603e-15 -1.4654267e-07 -3.0176083e-16) triclinic box = (0.074314502 0.042440903 0.10817177) to (5.8802063 3.5596534 6.8907646) with tilt (6.5286603e-15 -1.4654267e-07 -3.0176083e-16) triclinic box = (0.074314502 0.042440903 0.10819891) to (5.8802063 3.5596534 6.8924933) with tilt (6.5286603e-15 -1.4654267e-07 -3.0176083e-16) triclinic box = (0.074314502 0.042440903 0.10819891) to (5.8802063 3.5596534 6.8924933) with tilt (6.5302982e-15 -1.4654267e-07 -3.0176083e-16) triclinic box = (0.074314502 0.042440903 0.10819891) to (5.8802063 3.5596534 6.8924933) with tilt (6.5302982e-15 -1.4657943e-07 -3.0176083e-16) triclinic box = (0.074314502 0.042440903 0.10819891) to (5.8802063 3.5596534 6.8924933) with tilt (6.5302982e-15 -1.4657943e-07 -3.0183654e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356827e-05 estimated relative force accuracy = 1.7609342e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.019217621 -4.6773244 10592.427 8951.1472 13878.348 2.2369548e-09 -0.06690881 1.4531878e-09 -4.6773244 10592.427 8951.1472 13878.348 2.2369548e-09 -0.06690881 1.4531878e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074333141 0.042440903 0.10819891) to (5.8816812 3.5596534 6.8924933) with tilt (6.5302982e-15 -1.4657943e-07 -3.0183654e-16) triclinic box = (0.074333141 0.042451548 0.10819891) to (5.8816812 3.5605462 6.8924933) with tilt (6.5302982e-15 -1.4657943e-07 -3.0183654e-16) triclinic box = (0.074333141 0.042451548 0.10822605) to (5.8816812 3.5605462 6.8942221) with tilt (6.5302982e-15 -1.4657943e-07 -3.0183654e-16) triclinic box = (0.074333141 0.042451548 0.10822605) to (5.8816812 3.5605462 6.8942221) with tilt (6.5319361e-15 -1.4657943e-07 -3.0183654e-16) triclinic box = (0.074333141 0.042451548 0.10822605) to (5.8816812 3.5605462 6.8942221) with tilt (6.5319361e-15 -1.466162e-07 -3.0183654e-16) triclinic box = (0.074333141 0.042451548 0.10822605) to (5.8816812 3.5605462 6.8942221) with tilt (6.5319361e-15 -1.466162e-07 -3.0191224e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350366e-05 estimated relative force accuracy = 1.7604855e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.017878398 -4.6773509 9766.4381 8083.5644 12959.813 -8.3082482e-10 -0.20178894 -4.2517767e-10 -4.6773509 9766.4381 8083.5644 12959.813 -8.3082482e-10 -0.20178894 -4.2517767e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074351781 0.042451548 0.10822605) to (5.883156 3.5605462 6.8942221) with tilt (6.5319361e-15 -1.466162e-07 -3.0191224e-16) triclinic box = (0.074351781 0.042462193 0.10822605) to (5.883156 3.5614391 6.8942221) with tilt (6.5319361e-15 -1.466162e-07 -3.0191224e-16) triclinic box = (0.074351781 0.042462193 0.10825319) to (5.883156 3.5614391 6.8959508) with tilt (6.5319361e-15 -1.466162e-07 -3.0191224e-16) triclinic box = (0.074351781 0.042462193 0.10825319) to (5.883156 3.5614391 6.8959508) with tilt (6.533574e-15 -1.466162e-07 -3.0191224e-16) triclinic box = (0.074351781 0.042462193 0.10825319) to (5.883156 3.5614391 6.8959508) with tilt (6.533574e-15 -1.4665296e-07 -3.0191224e-16) triclinic box = (0.074351781 0.042462193 0.10825319) to (5.883156 3.5614391 6.8959508) with tilt (6.533574e-15 -1.4665296e-07 -3.0198795e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.534391e-05 estimated relative force accuracy = 1.7600371e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.016541977 -4.6773818 8936.7153 7217.0663 12038.155 -1.466036e-09 -0.096756838 2.8254389e-09 -4.6773818 8936.7153 7217.0663 12038.155 -1.466036e-09 -0.096756838 2.8254389e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07437042 0.042462193 0.10825319) to (5.8846308 3.5614391 6.8959508) with tilt (6.533574e-15 -1.4665296e-07 -3.0198795e-16) triclinic box = (0.07437042 0.042472838 0.10825319) to (5.8846308 3.5623319 6.8959508) with tilt (6.533574e-15 -1.4665296e-07 -3.0198795e-16) triclinic box = (0.07437042 0.042472838 0.10828033) to (5.8846308 3.5623319 6.8976795) with tilt (6.533574e-15 -1.4665296e-07 -3.0198795e-16) triclinic box = (0.07437042 0.042472838 0.10828033) to (5.8846308 3.5623319 6.8976795) with tilt (6.5352119e-15 -1.4665296e-07 -3.0198795e-16) triclinic box = (0.07437042 0.042472838 0.10828033) to (5.8846308 3.5623319 6.8976795) with tilt (6.5352119e-15 -1.4668973e-07 -3.0198795e-16) triclinic box = (0.07437042 0.042472838 0.10828033) to (5.8846308 3.5623319 6.8976795) with tilt (6.5352119e-15 -1.4668973e-07 -3.0206365e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916525 estimated absolute RMS force accuracy = 2.5337458e-05 estimated relative force accuracy = 1.7595891e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.015219085 -4.6774029 8112.6734 6361.2571 11119.756 -3.114611e-09 0.099249332 -2.2935407e-09 -4.6774029 8112.6734 6361.2571 11119.756 -3.114611e-09 0.099249332 -2.2935407e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074389059 0.042472838 0.10828033) to (5.8861057 3.5623319 6.8976795) with tilt (6.5352119e-15 -1.4668973e-07 -3.0206365e-16) triclinic box = (0.074389059 0.042483482 0.10828033) to (5.8861057 3.5632247 6.8976795) with tilt (6.5352119e-15 -1.4668973e-07 -3.0206365e-16) triclinic box = (0.074389059 0.042483482 0.10830746) to (5.8861057 3.5632247 6.8994083) with tilt (6.5352119e-15 -1.4668973e-07 -3.0206365e-16) triclinic box = (0.074389059 0.042483482 0.10830746) to (5.8861057 3.5632247 6.8994083) with tilt (6.5368498e-15 -1.4668973e-07 -3.0206365e-16) triclinic box = (0.074389059 0.042483482 0.10830746) to (5.8861057 3.5632247 6.8994083) with tilt (6.5368498e-15 -1.4672649e-07 -3.0206365e-16) triclinic box = (0.074389059 0.042483482 0.10830746) to (5.8861057 3.5632247 6.8994083) with tilt (6.5368498e-15 -1.4672649e-07 -3.0213936e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331012e-05 estimated relative force accuracy = 1.7591414e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.013885195 -4.6774177 7294.6109 5506.9384 10208.076 -3.201024e-09 0.02675244 -2.6850018e-10 -4.6774177 7294.6109 5506.9384 10208.076 -3.201024e-09 0.02675244 -2.6850018e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074407698 0.042483482 0.10830746) to (5.8875805 3.5632247 6.8994083) with tilt (6.5368498e-15 -1.4672649e-07 -3.0213936e-16) triclinic box = (0.074407698 0.042494127 0.10830746) to (5.8875805 3.5641175 6.8994083) with tilt (6.5368498e-15 -1.4672649e-07 -3.0213936e-16) triclinic box = (0.074407698 0.042494127 0.1083346) to (5.8875805 3.5641175 6.901137) with tilt (6.5368498e-15 -1.4672649e-07 -3.0213936e-16) triclinic box = (0.074407698 0.042494127 0.1083346) to (5.8875805 3.5641175 6.901137) with tilt (6.5384877e-15 -1.4672649e-07 -3.0213936e-16) triclinic box = (0.074407698 0.042494127 0.1083346) to (5.8875805 3.5641175 6.901137) with tilt (6.5384877e-15 -1.4676326e-07 -3.0213936e-16) triclinic box = (0.074407698 0.042494127 0.1083346) to (5.8875805 3.5641175 6.901137) with tilt (6.5384877e-15 -1.4676326e-07 -3.0221506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.532457e-05 estimated relative force accuracy = 1.7586941e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.012551572 -4.6774463 6476.6613 4649.5531 9299.393 -6.4200926e-09 -0.11118184 -1.4976551e-09 -4.6774463 6476.6613 4649.5531 9299.393 -6.4200926e-09 -0.11118184 -1.4976551e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074426337 0.042494127 0.1083346) to (5.8890554 3.5641175 6.901137) with tilt (6.5384877e-15 -1.4676326e-07 -3.0221506e-16) triclinic box = (0.074426337 0.042504772 0.1083346) to (5.8890554 3.5650103 6.901137) with tilt (6.5384877e-15 -1.4676326e-07 -3.0221506e-16) triclinic box = (0.074426337 0.042504772 0.10836174) to (5.8890554 3.5650103 6.9028658) with tilt (6.5384877e-15 -1.4676326e-07 -3.0221506e-16) triclinic box = (0.074426337 0.042504772 0.10836174) to (5.8890554 3.5650103 6.9028658) with tilt (6.5401256e-15 -1.4676326e-07 -3.0221506e-16) triclinic box = (0.074426337 0.042504772 0.10836174) to (5.8890554 3.5650103 6.9028658) with tilt (6.5401256e-15 -1.4680002e-07 -3.0221506e-16) triclinic box = (0.074426337 0.042504772 0.10836174) to (5.8890554 3.5650103 6.9028658) with tilt (6.5401256e-15 -1.4680002e-07 -3.0229077e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891578 estimated absolute RMS force accuracy = 2.5318134e-05 estimated relative force accuracy = 1.7582471e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.011223887 -4.6774571 5660.3395 3800.8032 8388.0385 -1.3963371e-08 -0.041214957 2.8403047e-09 -4.6774571 5660.3395 3800.8032 8388.0385 -1.3963371e-08 -0.041214957 2.8403047e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074444977 0.042504772 0.10836174) to (5.8905302 3.5650103 6.9028658) with tilt (6.5401256e-15 -1.4680002e-07 -3.0229077e-16) triclinic box = (0.074444977 0.042515417 0.10836174) to (5.8905302 3.5659031 6.9028658) with tilt (6.5401256e-15 -1.4680002e-07 -3.0229077e-16) triclinic box = (0.074444977 0.042515417 0.10838888) to (5.8905302 3.5659031 6.9045945) with tilt (6.5401256e-15 -1.4680002e-07 -3.0229077e-16) triclinic box = (0.074444977 0.042515417 0.10838888) to (5.8905302 3.5659031 6.9045945) with tilt (6.5417635e-15 -1.4680002e-07 -3.0229077e-16) triclinic box = (0.074444977 0.042515417 0.10838888) to (5.8905302 3.5659031 6.9045945) with tilt (6.5417635e-15 -1.4683678e-07 -3.0229077e-16) triclinic box = (0.074444977 0.042515417 0.10838888) to (5.8905302 3.5659031 6.9045945) with tilt (6.5417635e-15 -1.4683678e-07 -3.0236647e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311702e-05 estimated relative force accuracy = 1.7578004e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0098992651 -4.6774702 4851.5734 2953.6571 7485.0138 2.03545e-09 -0.054617373 8.0809168e-10 -4.6774702 4851.5734 2953.6571 7485.0138 2.03545e-09 -0.054617373 8.0809168e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074463616 0.042515417 0.10838888) to (5.8920051 3.5659031 6.9045945) with tilt (6.5417635e-15 -1.4683678e-07 -3.0236647e-16) triclinic box = (0.074463616 0.042526062 0.10838888) to (5.8920051 3.5667959 6.9045945) with tilt (6.5417635e-15 -1.4683678e-07 -3.0236647e-16) triclinic box = (0.074463616 0.042526062 0.10841602) to (5.8920051 3.5667959 6.9063233) with tilt (6.5417635e-15 -1.4683678e-07 -3.0236647e-16) triclinic box = (0.074463616 0.042526062 0.10841602) to (5.8920051 3.5667959 6.9063233) with tilt (6.5434014e-15 -1.4683678e-07 -3.0236647e-16) triclinic box = (0.074463616 0.042526062 0.10841602) to (5.8920051 3.5667959 6.9063233) with tilt (6.5434014e-15 -1.4687355e-07 -3.0236647e-16) triclinic box = (0.074463616 0.042526062 0.10841602) to (5.8920051 3.5667959 6.9063233) with tilt (6.5434014e-15 -1.4687355e-07 -3.0244218e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305274e-05 estimated relative force accuracy = 1.757354e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0085685627 -4.6774859 4040.9807 2105.8467 6584.4588 1.2259652e-08 0.025218866 6.7353922e-10 -4.6774859 4040.9807 2105.8467 6584.4588 1.2259652e-08 0.025218866 6.7353922e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074482255 0.042526062 0.10841602) to (5.8934799 3.5667959 6.9063233) with tilt (6.5434014e-15 -1.4687355e-07 -3.0244218e-16) triclinic box = (0.074482255 0.042536707 0.10841602) to (5.8934799 3.5676888 6.9063233) with tilt (6.5434014e-15 -1.4687355e-07 -3.0244218e-16) triclinic box = (0.074482255 0.042536707 0.10844315) to (5.8934799 3.5676888 6.908052) with tilt (6.5434014e-15 -1.4687355e-07 -3.0244218e-16) triclinic box = (0.074482255 0.042536707 0.10844315) to (5.8934799 3.5676888 6.908052) with tilt (6.5450393e-15 -1.4687355e-07 -3.0244218e-16) triclinic box = (0.074482255 0.042536707 0.10844315) to (5.8934799 3.5676888 6.908052) with tilt (6.5450393e-15 -1.4691031e-07 -3.0244218e-16) triclinic box = (0.074482255 0.042536707 0.10844315) to (5.8934799 3.5676888 6.908052) with tilt (6.5450393e-15 -1.4691031e-07 -3.0251788e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298852e-05 estimated relative force accuracy = 1.756908e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0072307766 -4.6774848 3237.4329 1265.5288 5686.2635 -3.909742e-09 -0.044166059 -5.3674994e-09 -4.6774848 3237.4329 1265.5288 5686.2635 -3.909742e-09 -0.044166059 -5.3674994e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074500894 0.042536707 0.10844315) to (5.8949548 3.5676888 6.908052) with tilt (6.5450393e-15 -1.4691031e-07 -3.0251788e-16) triclinic box = (0.074500894 0.042547351 0.10844315) to (5.8949548 3.5685816 6.908052) with tilt (6.5450393e-15 -1.4691031e-07 -3.0251788e-16) triclinic box = (0.074500894 0.042547351 0.10847029) to (5.8949548 3.5685816 6.9097807) with tilt (6.5450393e-15 -1.4691031e-07 -3.0251788e-16) triclinic box = (0.074500894 0.042547351 0.10847029) to (5.8949548 3.5685816 6.9097807) with tilt (6.5466772e-15 -1.4691031e-07 -3.0251788e-16) triclinic box = (0.074500894 0.042547351 0.10847029) to (5.8949548 3.5685816 6.9097807) with tilt (6.5466772e-15 -1.4694708e-07 -3.0251788e-16) triclinic box = (0.074500894 0.042547351 0.10847029) to (5.8949548 3.5685816 6.9097807) with tilt (6.5466772e-15 -1.4694708e-07 -3.0259359e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292435e-05 estimated relative force accuracy = 1.7564624e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.006120505 -4.6775052 2431.4611 426.60421 4786.6597 -7.2474449e-10 -0.13005275 6.0130285e-10 -4.6775052 2431.4611 426.60421 4786.6597 -7.2474449e-10 -0.13005275 6.0130285e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074519533 0.042547351 0.10847029) to (5.8964296 3.5685816 6.9097807) with tilt (6.5466772e-15 -1.4694708e-07 -3.0259359e-16) triclinic box = (0.074519533 0.042557996 0.10847029) to (5.8964296 3.5694744 6.9097807) with tilt (6.5466772e-15 -1.4694708e-07 -3.0259359e-16) triclinic box = (0.074519533 0.042557996 0.10849743) to (5.8964296 3.5694744 6.9115095) with tilt (6.5466772e-15 -1.4694708e-07 -3.0259359e-16) triclinic box = (0.074519533 0.042557996 0.10849743) to (5.8964296 3.5694744 6.9115095) with tilt (6.5483151e-15 -1.4694708e-07 -3.0259359e-16) triclinic box = (0.074519533 0.042557996 0.10849743) to (5.8964296 3.5694744 6.9115095) with tilt (6.5483151e-15 -1.4698384e-07 -3.0259359e-16) triclinic box = (0.074519533 0.042557996 0.10849743) to (5.8964296 3.5694744 6.9115095) with tilt (6.5483151e-15 -1.4698384e-07 -3.0266929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286022e-05 estimated relative force accuracy = 1.756017e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0050146852 -4.6775077 1631.8625 -409.70203 3900.9964 7.146761e-09 0.12094986 -9.833199e-10 -4.6775077 1631.8625 -409.70203 3900.9964 7.146761e-09 0.12094986 -9.833199e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074538173 0.042557996 0.10849743) to (5.8979044 3.5694744 6.9115095) with tilt (6.5483151e-15 -1.4698384e-07 -3.0266929e-16) triclinic box = (0.074538173 0.042568641 0.10849743) to (5.8979044 3.5703672 6.9115095) with tilt (6.5483151e-15 -1.4698384e-07 -3.0266929e-16) triclinic box = (0.074538173 0.042568641 0.10852457) to (5.8979044 3.5703672 6.9132382) with tilt (6.5483151e-15 -1.4698384e-07 -3.0266929e-16) triclinic box = (0.074538173 0.042568641 0.10852457) to (5.8979044 3.5703672 6.9132382) with tilt (6.549953e-15 -1.4698384e-07 -3.0266929e-16) triclinic box = (0.074538173 0.042568641 0.10852457) to (5.8979044 3.5703672 6.9132382) with tilt (6.549953e-15 -1.4702061e-07 -3.0266929e-16) triclinic box = (0.074538173 0.042568641 0.10852457) to (5.8979044 3.5703672 6.9132382) with tilt (6.549953e-15 -1.4702061e-07 -3.02745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279614e-05 estimated relative force accuracy = 1.755572e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0039306316 -4.6775097 836.09488 -1243.9623 3009.2672 1.0008896e-08 -0.010543559 -1.279272e-09 -4.6775097 836.09488 -1243.9623 3009.2672 1.0008896e-08 -0.010543559 -1.279272e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074556812 0.042568641 0.10852457) to (5.8993793 3.5703672 6.9132382) with tilt (6.549953e-15 -1.4702061e-07 -3.02745e-16) triclinic box = (0.074556812 0.042579286 0.10852457) to (5.8993793 3.57126 6.9132382) with tilt (6.549953e-15 -1.4702061e-07 -3.02745e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.549953e-15 -1.4702061e-07 -3.02745e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4702061e-07 -3.02745e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.02745e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273211e-05 estimated relative force accuracy = 1.7551273e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0028299039 -4.6775206 37.513585 -2073.0783 2120.049 -2.3765814e-09 -0.12835946 -5.9648151e-09 -4.6775206 37.513585 -2073.0783 2120.049 -2.3765814e-09 -0.12835946 -5.9648151e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074575451 0.042579286 0.1085517) to (5.9008541 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074575451 0.042589931 0.1085517) to (5.9008541 3.5721528 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074575451 0.042589931 0.10857884) to (5.9008541 3.5721528 6.9166957) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074575451 0.042589931 0.10857884) to (5.9008541 3.5721528 6.9166957) with tilt (6.5532288e-15 -1.4705737e-07 -3.028207e-16) triclinic box = (0.074575451 0.042589931 0.10857884) to (5.9008541 3.5721528 6.9166957) with tilt (6.5532288e-15 -1.4709414e-07 -3.028207e-16) triclinic box = (0.074575451 0.042589931 0.10857884) to (5.9008541 3.5721528 6.9166957) with tilt (6.5532288e-15 -1.4709414e-07 -3.0289641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.5266812e-05 estimated relative force accuracy = 1.754683e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0019856559 -4.6775132 -752.98679 -2901.63 1241.3483 2.3314785e-08 -0.20423178 -5.1459354e-09 -4.6775132 -752.98679 -2901.63 1241.3483 2.3314785e-08 -0.20423178 -5.1459354e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459409 0.042589931 0.10857884) to (5.902329 3.5721528 6.9166957) with tilt (6.5532288e-15 -1.4709414e-07 -3.0289641e-16) triclinic box = (0.07459409 0.042600575 0.10857884) to (5.902329 3.5730456 6.9166957) with tilt (6.5532288e-15 -1.4709414e-07 -3.0289641e-16) triclinic box = (0.07459409 0.042600575 0.10860598) to (5.902329 3.5730456 6.9184244) with tilt (6.5532288e-15 -1.4709414e-07 -3.0289641e-16) triclinic box = (0.07459409 0.042600575 0.10860598) to (5.902329 3.5730456 6.9184244) with tilt (6.5548667e-15 -1.4709414e-07 -3.0289641e-16) triclinic box = (0.07459409 0.042600575 0.10860598) to (5.902329 3.5730456 6.9184244) with tilt (6.5548667e-15 -1.471309e-07 -3.0289641e-16) triclinic box = (0.07459409 0.042600575 0.10860598) to (5.902329 3.5730456 6.9184244) with tilt (6.5548667e-15 -1.471309e-07 -3.0297211e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260418e-05 estimated relative force accuracy = 1.754239e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0018611615 -4.677498 -1539.9439 -3723.3277 365.25053 7.880702e-10 -0.15527151 2.1028785e-09 -4.677498 -1539.9439 -3723.3277 365.25053 7.880702e-10 -0.15527151 2.1028785e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074612729 0.042600575 0.10860598) to (5.9038038 3.5730456 6.9184244) with tilt (6.5548667e-15 -1.471309e-07 -3.0297211e-16) triclinic box = (0.074612729 0.04261122 0.10860598) to (5.9038038 3.5739385 6.9184244) with tilt (6.5548667e-15 -1.471309e-07 -3.0297211e-16) triclinic box = (0.074612729 0.04261122 0.10863312) to (5.9038038 3.5739385 6.9201532) with tilt (6.5548667e-15 -1.471309e-07 -3.0297211e-16) triclinic box = (0.074612729 0.04261122 0.10863312) to (5.9038038 3.5739385 6.9201532) with tilt (6.5565046e-15 -1.471309e-07 -3.0297211e-16) triclinic box = (0.074612729 0.04261122 0.10863312) to (5.9038038 3.5739385 6.9201532) with tilt (6.5565046e-15 -1.4716766e-07 -3.0297211e-16) triclinic box = (0.074612729 0.04261122 0.10863312) to (5.9038038 3.5739385 6.9201532) with tilt (6.5565046e-15 -1.4716766e-07 -3.0304782e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.525403e-05 estimated relative force accuracy = 1.7537953e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0020433268 -4.6775166 -2331.2497 -4546.5908 -519.61801 -3.2144348e-09 0.040346707 -2.524267e-09 -4.6775166 -2331.2497 -4546.5908 -519.61801 -3.2144348e-09 0.040346707 -2.524267e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074631369 0.04261122 0.10863312) to (5.9052787 3.5739385 6.9201532) with tilt (6.5565046e-15 -1.4716766e-07 -3.0304782e-16) triclinic box = (0.074631369 0.042621865 0.10863312) to (5.9052787 3.5748313 6.9201532) with tilt (6.5565046e-15 -1.4716766e-07 -3.0304782e-16) triclinic box = (0.074631369 0.042621865 0.10866026) to (5.9052787 3.5748313 6.9218819) with tilt (6.5565046e-15 -1.4716766e-07 -3.0304782e-16) triclinic box = (0.074631369 0.042621865 0.10866026) to (5.9052787 3.5748313 6.9218819) with tilt (6.5581425e-15 -1.4716766e-07 -3.0304782e-16) triclinic box = (0.074631369 0.042621865 0.10866026) to (5.9052787 3.5748313 6.9218819) with tilt (6.5581425e-15 -1.4720443e-07 -3.0304782e-16) triclinic box = (0.074631369 0.042621865 0.10866026) to (5.9052787 3.5748313 6.9218819) with tilt (6.5581425e-15 -1.4720443e-07 -3.0312352e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247645e-05 estimated relative force accuracy = 1.7533519e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0033702914 -4.6774854 -3108.0095 -5364.7289 -1385.4394 -1.5797523e-08 0.0076129702 -1.4190513e-09 -4.6774854 -3108.0095 -5364.7289 -1385.4394 -1.5797523e-08 0.0076129702 -1.4190513e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074650008 0.042621865 0.10866026) to (5.9067535 3.5748313 6.9218819) with tilt (6.5581425e-15 -1.4720443e-07 -3.0312352e-16) triclinic box = (0.074650008 0.04263251 0.10866026) to (5.9067535 3.5757241 6.9218819) with tilt (6.5581425e-15 -1.4720443e-07 -3.0312352e-16) triclinic box = (0.074650008 0.04263251 0.10868739) to (5.9067535 3.5757241 6.9236107) with tilt (6.5581425e-15 -1.4720443e-07 -3.0312352e-16) triclinic box = (0.074650008 0.04263251 0.10868739) to (5.9067535 3.5757241 6.9236107) with tilt (6.5597804e-15 -1.4720443e-07 -3.0312352e-16) triclinic box = (0.074650008 0.04263251 0.10868739) to (5.9067535 3.5757241 6.9236107) with tilt (6.5597804e-15 -1.4724119e-07 -3.0312352e-16) triclinic box = (0.074650008 0.04263251 0.10868739) to (5.9067535 3.5757241 6.9236107) with tilt (6.5597804e-15 -1.4724119e-07 -3.0319923e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241266e-05 estimated relative force accuracy = 1.7529089e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.004687707 -4.6774864 -3891.9078 -6181.2576 -2256.8122 -3.6652443e-10 -0.02125269 4.7061035e-10 -4.6774864 -3891.9078 -6181.2576 -2256.8122 -3.6652443e-10 -0.02125269 4.7061035e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074668647 0.04263251 0.10868739) to (5.9082284 3.5757241 6.9236107) with tilt (6.5597804e-15 -1.4724119e-07 -3.0319923e-16) triclinic box = (0.074668647 0.042643155 0.10868739) to (5.9082284 3.5766169 6.9236107) with tilt (6.5597804e-15 -1.4724119e-07 -3.0319923e-16) triclinic box = (0.074668647 0.042643155 0.10871453) to (5.9082284 3.5766169 6.9253394) with tilt (6.5597804e-15 -1.4724119e-07 -3.0319923e-16) triclinic box = (0.074668647 0.042643155 0.10871453) to (5.9082284 3.5766169 6.9253394) with tilt (6.5614183e-15 -1.4724119e-07 -3.0319923e-16) triclinic box = (0.074668647 0.042643155 0.10871453) to (5.9082284 3.5766169 6.9253394) with tilt (6.5614183e-15 -1.4727796e-07 -3.0319923e-16) triclinic box = (0.074668647 0.042643155 0.10871453) to (5.9082284 3.5766169 6.9253394) with tilt (6.5614183e-15 -1.4727796e-07 -3.0327494e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234891e-05 estimated relative force accuracy = 1.7524662e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.006004391 -4.677474 -4671.5773 -6990.7962 -3125.3464 -1.938046e-09 0.10788679 9.0347379e-09 -4.677474 -4671.5773 -6990.7962 -3125.3464 -1.938046e-09 0.10788679 9.0347379e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074687286 0.042643155 0.10871453) to (5.9097032 3.5766169 6.9253394) with tilt (6.5614183e-15 -1.4727796e-07 -3.0327494e-16) triclinic box = (0.074687286 0.0426538 0.10871453) to (5.9097032 3.5775097 6.9253394) with tilt (6.5614183e-15 -1.4727796e-07 -3.0327494e-16) triclinic box = (0.074687286 0.0426538 0.10874167) to (5.9097032 3.5775097 6.9270682) with tilt (6.5614183e-15 -1.4727796e-07 -3.0327494e-16) triclinic box = (0.074687286 0.0426538 0.10874167) to (5.9097032 3.5775097 6.9270682) with tilt (6.5630562e-15 -1.4727796e-07 -3.0327494e-16) triclinic box = (0.074687286 0.0426538 0.10874167) to (5.9097032 3.5775097 6.9270682) with tilt (6.5630562e-15 -1.4731472e-07 -3.0327494e-16) triclinic box = (0.074687286 0.0426538 0.10874167) to (5.9097032 3.5775097 6.9270682) with tilt (6.5630562e-15 -1.4731472e-07 -3.0335064e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228522e-05 estimated relative force accuracy = 1.7520239e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0073316683 -4.6774523 -5442.3242 -7801.1418 -3990.7511 4.5046151e-09 -0.19950601 1.5928675e-09 -4.6774523 -5442.3242 -7801.1418 -3990.7511 4.5046151e-09 -0.19950601 1.5928675e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074705926 0.0426538 0.10874167) to (5.9111781 3.5775097 6.9270682) with tilt (6.5630562e-15 -1.4731472e-07 -3.0335064e-16) triclinic box = (0.074705926 0.042664444 0.10874167) to (5.9111781 3.5784025 6.9270682) with tilt (6.5630562e-15 -1.4731472e-07 -3.0335064e-16) triclinic box = (0.074705926 0.042664444 0.10876881) to (5.9111781 3.5784025 6.9287969) with tilt (6.5630562e-15 -1.4731472e-07 -3.0335064e-16) triclinic box = (0.074705926 0.042664444 0.10876881) to (5.9111781 3.5784025 6.9287969) with tilt (6.5646941e-15 -1.4731472e-07 -3.0335064e-16) triclinic box = (0.074705926 0.042664444 0.10876881) to (5.9111781 3.5784025 6.9287969) with tilt (6.5646941e-15 -1.4735149e-07 -3.0335064e-16) triclinic box = (0.074705926 0.042664444 0.10876881) to (5.9111781 3.5784025 6.9287969) with tilt (6.5646941e-15 -1.4735149e-07 -3.0342635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222157e-05 estimated relative force accuracy = 1.7515818e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0086564294 -4.6774373 -6217.0952 -8609.081 -4845.6589 -1.4030988e-08 0.17709258 5.3552077e-09 -4.6774373 -6217.0952 -8609.081 -4845.6589 -1.4030988e-08 0.17709258 5.3552077e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074724565 0.042664444 0.10876881) to (5.9126529 3.5784025 6.9287969) with tilt (6.5646941e-15 -1.4735149e-07 -3.0342635e-16) triclinic box = (0.074724565 0.042675089 0.10876881) to (5.9126529 3.5792954 6.9287969) with tilt (6.5646941e-15 -1.4735149e-07 -3.0342635e-16) triclinic box = (0.074724565 0.042675089 0.10879595) to (5.9126529 3.5792954 6.9305256) with tilt (6.5646941e-15 -1.4735149e-07 -3.0342635e-16) triclinic box = (0.074724565 0.042675089 0.10879595) to (5.9126529 3.5792954 6.9305256) with tilt (6.566332e-15 -1.4735149e-07 -3.0342635e-16) triclinic box = (0.074724565 0.042675089 0.10879595) to (5.9126529 3.5792954 6.9305256) with tilt (6.566332e-15 -1.4738825e-07 -3.0342635e-16) triclinic box = (0.074724565 0.042675089 0.10879595) to (5.9126529 3.5792954 6.9305256) with tilt (6.566332e-15 -1.4738825e-07 -3.0350205e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215796e-05 estimated relative force accuracy = 1.7511401e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0099654931 -4.6774148 -6985.3785 -9410.8967 -5706.756 -1.2359986e-09 -0.0050149073 4.6631883e-09 -4.6774148 -6985.3785 -9410.8967 -5706.756 -1.2359986e-09 -0.0050149073 4.6631883e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91132 ave 91132 max 91132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91132 Ave neighs/atom = 3797.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074743204 0.042675089 0.10879595) to (5.9141277 3.5792954 6.9305256) with tilt (6.566332e-15 -1.4738825e-07 -3.0350205e-16) triclinic box = (0.074743204 0.042685734 0.10879595) to (5.9141277 3.5801882 6.9305256) with tilt (6.566332e-15 -1.4738825e-07 -3.0350205e-16) triclinic box = (0.074743204 0.042685734 0.10882308) to (5.9141277 3.5801882 6.9322544) with tilt (6.566332e-15 -1.4738825e-07 -3.0350205e-16) triclinic box = (0.074743204 0.042685734 0.10882308) to (5.9141277 3.5801882 6.9322544) with tilt (6.5679699e-15 -1.4738825e-07 -3.0350205e-16) triclinic box = (0.074743204 0.042685734 0.10882308) to (5.9141277 3.5801882 6.9322544) with tilt (6.5679699e-15 -1.4742501e-07 -3.0350205e-16) triclinic box = (0.074743204 0.042685734 0.10882308) to (5.9141277 3.5801882 6.9322544) with tilt (6.5679699e-15 -1.4742501e-07 -3.0357776e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209441e-05 estimated relative force accuracy = 1.7506988e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.011288987 -4.6773955 -7751.7309 -10210.305 -6563.0989 -3.9239359e-09 0.06835508 -6.6943071e-09 -4.6773955 -7751.7309 -10210.305 -6563.0989 -3.9239359e-09 0.06835508 -6.6943071e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074761843 0.042685734 0.10882308) to (5.9156026 3.5801882 6.9322544) with tilt (6.5679699e-15 -1.4742501e-07 -3.0357776e-16) triclinic box = (0.074761843 0.042696379 0.10882308) to (5.9156026 3.581081 6.9322544) with tilt (6.5679699e-15 -1.4742501e-07 -3.0357776e-16) triclinic box = (0.074761843 0.042696379 0.10885022) to (5.9156026 3.581081 6.9339831) with tilt (6.5679699e-15 -1.4742501e-07 -3.0357776e-16) triclinic box = (0.074761843 0.042696379 0.10885022) to (5.9156026 3.581081 6.9339831) with tilt (6.5696077e-15 -1.4742501e-07 -3.0357776e-16) triclinic box = (0.074761843 0.042696379 0.10885022) to (5.9156026 3.581081 6.9339831) with tilt (6.5696077e-15 -1.4746178e-07 -3.0357776e-16) triclinic box = (0.074761843 0.042696379 0.10885022) to (5.9156026 3.581081 6.9339831) with tilt (6.5696077e-15 -1.4746178e-07 -3.0365346e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.520309e-05 estimated relative force accuracy = 1.7502577e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.012613714 -4.6773723 -8516.2015 -11009.867 -7409.8115 6.0780732e-09 -0.23807646 -2.1387735e-09 -4.6773723 -8516.2015 -11009.867 -7409.8115 6.0780732e-09 -0.23807646 -2.1387735e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074780482 0.042696379 0.10885022) to (5.9170774 3.581081 6.9339831) with tilt (6.5696077e-15 -1.4746178e-07 -3.0365346e-16) triclinic box = (0.074780482 0.042707024 0.10885022) to (5.9170774 3.5819738 6.9339831) with tilt (6.5696077e-15 -1.4746178e-07 -3.0365346e-16) triclinic box = (0.074780482 0.042707024 0.10887736) to (5.9170774 3.5819738 6.9357119) with tilt (6.5696077e-15 -1.4746178e-07 -3.0365346e-16) triclinic box = (0.074780482 0.042707024 0.10887736) to (5.9170774 3.5819738 6.9357119) with tilt (6.5712456e-15 -1.4746178e-07 -3.0365346e-16) triclinic box = (0.074780482 0.042707024 0.10887736) to (5.9170774 3.5819738 6.9357119) with tilt (6.5712456e-15 -1.4749854e-07 -3.0365346e-16) triclinic box = (0.074780482 0.042707024 0.10887736) to (5.9170774 3.5819738 6.9357119) with tilt (6.5712456e-15 -1.4749854e-07 -3.0372917e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.5196744e-05 estimated relative force accuracy = 1.749817e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.013924919 -4.6773424 -9276.5256 -11805.424 -8260.7973 1.214501e-09 0.016849647 -3.0708577e-09 -4.6773424 -9276.5256 -11805.424 -8260.7973 1.214501e-09 0.016849647 -3.0708577e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074799122 0.042707024 0.10887736) to (5.9185523 3.5819738 6.9357119) with tilt (6.5712456e-15 -1.4749854e-07 -3.0372917e-16) triclinic box = (0.074799122 0.042717668 0.10887736) to (5.9185523 3.5828666 6.9357119) with tilt (6.5712456e-15 -1.4749854e-07 -3.0372917e-16) triclinic box = (0.074799122 0.042717668 0.1089045) to (5.9185523 3.5828666 6.9374406) with tilt (6.5712456e-15 -1.4749854e-07 -3.0372917e-16) triclinic box = (0.074799122 0.042717668 0.1089045) to (5.9185523 3.5828666 6.9374406) with tilt (6.5728835e-15 -1.4749854e-07 -3.0372917e-16) triclinic box = (0.074799122 0.042717668 0.1089045) to (5.9185523 3.5828666 6.9374406) with tilt (6.5728835e-15 -1.4753531e-07 -3.0372917e-16) triclinic box = (0.074799122 0.042717668 0.1089045) to (5.9185523 3.5828666 6.9374406) with tilt (6.5728835e-15 -1.4753531e-07 -3.0380487e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.5190402e-05 estimated relative force accuracy = 1.7493766e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.015243428 -4.677321 -10036.972 -12597.714 -9107.3553 -2.4670467e-09 0.18737382 5.4839925e-09 -4.677321 -10036.972 -12597.714 -9107.3553 -2.4670467e-09 0.18737382 5.4839925e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90780 ave 90780 max 90780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90780 Ave neighs/atom = 3782.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074817761 0.042717668 0.1089045) to (5.9200271 3.5828666 6.9374406) with tilt (6.5728835e-15 -1.4753531e-07 -3.0380487e-16) triclinic box = (0.074817761 0.042728313 0.1089045) to (5.9200271 3.5837594 6.9374406) with tilt (6.5728835e-15 -1.4753531e-07 -3.0380487e-16) triclinic box = (0.074817761 0.042728313 0.10893164) to (5.9200271 3.5837594 6.9391693) with tilt (6.5728835e-15 -1.4753531e-07 -3.0380487e-16) triclinic box = (0.074817761 0.042728313 0.10893164) to (5.9200271 3.5837594 6.9391693) with tilt (6.5745214e-15 -1.4753531e-07 -3.0380487e-16) triclinic box = (0.074817761 0.042728313 0.10893164) to (5.9200271 3.5837594 6.9391693) with tilt (6.5745214e-15 -1.4757207e-07 -3.0380487e-16) triclinic box = (0.074817761 0.042728313 0.10893164) to (5.9200271 3.5837594 6.9391693) with tilt (6.5745214e-15 -1.4757207e-07 -3.0388058e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184066e-05 estimated relative force accuracy = 1.7489366e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.016553645 -4.6772946 -10790.517 -13388.296 -9949.9438 1.4628849e-09 -0.12002188 -3.1492809e-10 -4.6772946 -10790.517 -13388.296 -9949.9438 1.4628849e-09 -0.12002188 -3.1492809e-10 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0748364 0.042728313 0.10893164) to (5.921502 3.5837594 6.9391693) with tilt (6.5745214e-15 -1.4757207e-07 -3.0388058e-16) triclinic box = (0.0748364 0.042738958 0.10893164) to (5.921502 3.5846522 6.9391693) with tilt (6.5745214e-15 -1.4757207e-07 -3.0388058e-16) triclinic box = (0.0748364 0.042738958 0.10895877) to (5.921502 3.5846522 6.9408981) with tilt (6.5745214e-15 -1.4757207e-07 -3.0388058e-16) triclinic box = (0.0748364 0.042738958 0.10895877) to (5.921502 3.5846522 6.9408981) with tilt (6.5761593e-15 -1.4757207e-07 -3.0388058e-16) triclinic box = (0.0748364 0.042738958 0.10895877) to (5.921502 3.5846522 6.9408981) with tilt (6.5761593e-15 -1.4760884e-07 -3.0388058e-16) triclinic box = (0.0748364 0.042738958 0.10895877) to (5.921502 3.5846522 6.9408981) with tilt (6.5761593e-15 -1.4760884e-07 -3.0395628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.5177734e-05 estimated relative force accuracy = 1.7484968e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.017877774 -4.6772365 -11541.287 -14170.673 -10788.91 -2.2378694e-09 -0.083338846 -3.7444594e-09 -4.6772365 -11541.287 -14170.673 -10788.91 -2.2378694e-09 -0.083338846 -3.7444594e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074855039 0.042738958 0.10895877) to (5.9229768 3.5846522 6.9408981) with tilt (6.5761593e-15 -1.4760884e-07 -3.0395628e-16) triclinic box = (0.074855039 0.042749603 0.10895877) to (5.9229768 3.5855451 6.9408981) with tilt (6.5761593e-15 -1.4760884e-07 -3.0395628e-16) triclinic box = (0.074855039 0.042749603 0.10898591) to (5.9229768 3.5855451 6.9426268) with tilt (6.5761593e-15 -1.4760884e-07 -3.0395628e-16) triclinic box = (0.074855039 0.042749603 0.10898591) to (5.9229768 3.5855451 6.9426268) with tilt (6.5777972e-15 -1.4760884e-07 -3.0395628e-16) triclinic box = (0.074855039 0.042749603 0.10898591) to (5.9229768 3.5855451 6.9426268) with tilt (6.5777972e-15 -1.476456e-07 -3.0395628e-16) triclinic box = (0.074855039 0.042749603 0.10898591) to (5.9229768 3.5855451 6.9426268) with tilt (6.5777972e-15 -1.476456e-07 -3.0403199e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171406e-05 estimated relative force accuracy = 1.7480574e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.019187225 -4.6772326 -12295.461 -14959.42 -11628.157 6.9479143e-09 0.033339463 4.1040689e-09 -4.6772326 -12295.461 -14959.42 -11628.157 6.9479143e-09 0.033339463 4.1040689e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074873678 0.042749603 0.10898591) to (5.9244517 3.5855451 6.9426268) with tilt (6.5777972e-15 -1.476456e-07 -3.0403199e-16) triclinic box = (0.074873678 0.042760248 0.10898591) to (5.9244517 3.5864379 6.9426268) with tilt (6.5777972e-15 -1.476456e-07 -3.0403199e-16) triclinic box = (0.074873678 0.042760248 0.10901305) to (5.9244517 3.5864379 6.9443556) with tilt (6.5777972e-15 -1.476456e-07 -3.0403199e-16) triclinic box = (0.074873678 0.042760248 0.10901305) to (5.9244517 3.5864379 6.9443556) with tilt (6.5794351e-15 -1.476456e-07 -3.0403199e-16) triclinic box = (0.074873678 0.042760248 0.10901305) to (5.9244517 3.5864379 6.9443556) with tilt (6.5794351e-15 -1.4768236e-07 -3.0403199e-16) triclinic box = (0.074873678 0.042760248 0.10901305) to (5.9244517 3.5864379 6.9443556) with tilt (6.5794351e-15 -1.4768236e-07 -3.0410769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909839 estimated absolute RMS force accuracy = 2.5165084e-05 estimated relative force accuracy = 1.7476183e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.020494473 -4.6771896 -13041.579 -15741.109 -12461.326 5.5989937e-09 -0.19327754 1.0180078e-08 -4.6771896 -13041.579 -15741.109 -12461.326 5.5989937e-09 -0.19327754 1.0180078e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074892318 0.042760248 0.10901305) to (5.9259265 3.5864379 6.9443556) with tilt (6.5794351e-15 -1.4768236e-07 -3.0410769e-16) triclinic box = (0.074892318 0.042770893 0.10901305) to (5.9259265 3.5873307 6.9443556) with tilt (6.5794351e-15 -1.4768236e-07 -3.0410769e-16) triclinic box = (0.074892318 0.042770893 0.10904019) to (5.9259265 3.5873307 6.9460843) with tilt (6.5794351e-15 -1.4768236e-07 -3.0410769e-16) triclinic box = (0.074892318 0.042770893 0.10904019) to (5.9259265 3.5873307 6.9460843) with tilt (6.581073e-15 -1.4768236e-07 -3.0410769e-16) triclinic box = (0.074892318 0.042770893 0.10904019) to (5.9259265 3.5873307 6.9460843) with tilt (6.581073e-15 -1.4771913e-07 -3.0410769e-16) triclinic box = (0.074892318 0.042770893 0.10904019) to (5.9259265 3.5873307 6.9460843) with tilt (6.581073e-15 -1.4771913e-07 -3.041834e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158766e-05 estimated relative force accuracy = 1.7471796e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.0218151 -4.6771339 -13784.051 -16514.379 -13293 -4.3848816e-09 -0.13410663 8.0981584e-09 -4.6771339 -13784.051 -16514.379 -13293 -4.3848816e-09 -0.13410663 8.0981584e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074910957 0.042770893 0.10904019) to (5.9274013 3.5873307 6.9460843) with tilt (6.581073e-15 -1.4771913e-07 -3.041834e-16) triclinic box = (0.074910957 0.042781537 0.10904019) to (5.9274013 3.5882235 6.9460843) with tilt (6.581073e-15 -1.4771913e-07 -3.041834e-16) triclinic box = (0.074910957 0.042781537 0.10906733) to (5.9274013 3.5882235 6.9478131) with tilt (6.581073e-15 -1.4771913e-07 -3.041834e-16) triclinic box = (0.074910957 0.042781537 0.10906733) to (5.9274013 3.5882235 6.9478131) with tilt (6.5827109e-15 -1.4771913e-07 -3.041834e-16) triclinic box = (0.074910957 0.042781537 0.10906733) to (5.9274013 3.5882235 6.9478131) with tilt (6.5827109e-15 -1.4775589e-07 -3.041834e-16) triclinic box = (0.074910957 0.042781537 0.10906733) to (5.9274013 3.5882235 6.9478131) with tilt (6.5827109e-15 -1.4775589e-07 -3.042591e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152453e-05 estimated relative force accuracy = 1.7467412e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.023133766 -4.6771085 -14528.576 -17293.679 -14119.387 -4.7371613e-09 0.014080057 -6.4198849e-09 -4.6771085 -14528.576 -17293.679 -14119.387 -4.7371613e-09 0.014080057 -6.4198849e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074929596 0.042781537 0.10906733) to (5.9288762 3.5882235 6.9478131) with tilt (6.5827109e-15 -1.4775589e-07 -3.042591e-16) triclinic box = (0.074929596 0.042792182 0.10906733) to (5.9288762 3.5891163 6.9478131) with tilt (6.5827109e-15 -1.4775589e-07 -3.042591e-16) triclinic box = (0.074929596 0.042792182 0.10909446) to (5.9288762 3.5891163 6.9495418) with tilt (6.5827109e-15 -1.4775589e-07 -3.042591e-16) triclinic box = (0.074929596 0.042792182 0.10909446) to (5.9288762 3.5891163 6.9495418) with tilt (6.5843488e-15 -1.4775589e-07 -3.042591e-16) triclinic box = (0.074929596 0.042792182 0.10909446) to (5.9288762 3.5891163 6.9495418) with tilt (6.5843488e-15 -1.4779266e-07 -3.042591e-16) triclinic box = (0.074929596 0.042792182 0.10909446) to (5.9288762 3.5891163 6.9495418) with tilt (6.5843488e-15 -1.4779266e-07 -3.0433481e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146144e-05 estimated relative force accuracy = 1.7463031e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 625 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 625 0.024441247 -4.6770566 -15266.647 -18065.591 -14943.37 -1.8740136e-08 -0.082341069 1.8021569e-09 -4.6770566 -15266.647 -18065.591 -14943.37 -1.8740136e-08 -0.082341069 1.8021569e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 28.161422342856841539 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074556812 0.042792182 0.10909446) to (5.8993793 3.5891163 6.9495418) with tilt (6.5843488e-15 -1.4779266e-07 -3.0433481e-16) triclinic box = (0.074556812 0.042579286 0.10909446) to (5.8993793 3.57126 6.9495418) with tilt (6.5843488e-15 -1.4779266e-07 -3.0433481e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5843488e-15 -1.4779266e-07 -3.0433481e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4779266e-07 -3.0433481e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.0433481e-16) triclinic box = (0.074556812 0.042579286 0.1085517) to (5.8993793 3.57126 6.914967) with tilt (6.5515909e-15 -1.4705737e-07 -3.028207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273211e-05 estimated relative force accuracy = 1.7551273e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 625 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 625 0 -4.6775206 37.513585 -2073.0783 2120.049 -1.9781492e-09 -0.12835968 -7.3591393e-09 -4.6775206 37.513585 -2073.0783 2120.049 -1.9781492e-09 -0.12835968 -7.3591393e-09 628 0 -4.6775218 35.851853 -2061.8941 2107.1575 -6.98226e-09 0.042735166 4.7889916e-09 -4.6775218 35.851853 -2061.8941 2107.1575 -6.98226e-09 0.042735166 4.7889916e-09 Loop time of 0.062468 on 1 procs for 3 steps with 24 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 = -4.67752059115986 -4.67752178926213 -4.67752178926213 Force two-norm initial, final = 0.25893347 0.25744422 Force max component initial, final = 0.18511816 0.18399085 Final line search alpha, max atom move = 4.2461351e-06 7.8125e-07 Iterations, force evaluations = 3 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055988 | 0.055988 | 0.055988 | 0.0 | 89.63 Bond | 9.476e-06 | 9.476e-06 | 9.476e-06 | 0.0 | 0.02 Kspace | 8.9097e-05 | 8.9097e-05 | 8.9097e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028178 | 0.0028178 | 0.0028178 | 0.0 | 4.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.936e-06 | 3.936e-06 | 3.936e-06 | 0.0 | 0.01 Other | | 0.00356 | | | 5.70 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 628 0.002884314 -4.6775218 35.851829 -2061.8941 2107.1575 -6.2877209e-09 0.042735407 -5.0496881e-09 -4.6775218 35.851829 -2061.8941 2107.1575 -6.2877209e-09 0.042735407 -5.0496881e-09 640 0.0027676682 -4.6775218 34.281504 -2066.9881 2108.7977 8.3120672e-09 0.051180866 -2.3868382e-09 -4.6775218 34.281504 -2066.9881 2108.7977 8.3120672e-09 0.051180866 -2.3868382e-09 Loop time of 0.0405958 on 1 procs for 12 steps with 24 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 = -4.67752178925729 -4.67752177024212 -4.67752175990353 Force two-norm initial, final = 0.010117389 0.0099245442 Force max component initial, final = 0.002884314 0.0027676682 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 | 0.038426 | 0.038426 | 0.038426 | 0.0 | 94.66 Bond | 4.266e-06 | 4.266e-06 | 4.266e-06 | 0.0 | 0.01 Kspace | 6.1236e-05 | 6.1236e-05 | 6.1236e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019387 | 0.0019387 | 0.0019387 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001652 | | | 0.41 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (0.074183552 0.042595463 0.1085198) to (5.8698829 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074183552 0.042382486 0.1085198) to (5.8698829 3.5533876 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074183552 0.042382486 0.1079772) to (5.8698829 3.5533876 6.8804239) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074183552 0.042382486 0.1079772) to (5.8698829 3.5533876 6.8804239) with tilt (6.5887141e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074183552 0.042382486 0.1079772) to (5.8698829 3.5533876 6.8804239) with tilt (6.5887141e-15 -1.486853e-07 -3.3568377e-16) triclinic box = (0.074183552 0.042382486 0.1079772) to (5.8698829 3.5533876 6.8804239) with tilt (6.5887141e-15 -1.486853e-07 -3.3400535e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402186e-05 estimated relative force accuracy = 1.7640842e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.028545279 -4.677045 16483.667 15105.37 20427.818 -1.5838794e-10 0.21895659 -1.4704964e-09 -4.677045 16483.667 15105.37 20427.818 -1.5838794e-10 0.21895659 -1.4704964e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074202191 0.042382486 0.1079772) to (5.8713577 3.5533876 6.8804239) with tilt (6.5887141e-15 -1.486853e-07 -3.3400535e-16) triclinic box = (0.074202191 0.042393135 0.1079772) to (5.8713577 3.5542804 6.8804239) with tilt (6.5887141e-15 -1.486853e-07 -3.3400535e-16) triclinic box = (0.074202191 0.042393135 0.10800433) to (5.8713577 3.5542804 6.8821526) with tilt (6.5887141e-15 -1.486853e-07 -3.3400535e-16) triclinic box = (0.074202191 0.042393135 0.10800433) to (5.8713577 3.5542804 6.8821526) with tilt (6.5903695e-15 -1.486853e-07 -3.3400535e-16) triclinic box = (0.074202191 0.042393135 0.10800433) to (5.8713577 3.5542804 6.8821526) with tilt (6.5903695e-15 -1.4872266e-07 -3.3400535e-16) triclinic box = (0.074202191 0.042393135 0.10800433) to (5.8713577 3.5542804 6.8821526) with tilt (6.5903695e-15 -1.4872266e-07 -3.3408927e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.5395691e-05 estimated relative force accuracy = 1.7636331e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.027203023 -4.6771102 15629.586 14214.531 19475.645 7.2114298e-09 0.20274536 1.0726179e-08 -4.6771102 15629.586 14214.531 19475.645 7.2114298e-09 0.20274536 1.0726179e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07422083 0.042393135 0.10800433) to (5.8728326 3.5542804 6.8821526) with tilt (6.5903695e-15 -1.4872266e-07 -3.3408927e-16) triclinic box = (0.07422083 0.042403784 0.10800433) to (5.8728326 3.5551732 6.8821526) with tilt (6.5903695e-15 -1.4872266e-07 -3.3408927e-16) triclinic box = (0.07422083 0.042403784 0.10803146) to (5.8728326 3.5551732 6.8838814) with tilt (6.5903695e-15 -1.4872266e-07 -3.3408927e-16) triclinic box = (0.07422083 0.042403784 0.10803146) to (5.8728326 3.5551732 6.8838814) with tilt (6.592025e-15 -1.4872266e-07 -3.3408927e-16) triclinic box = (0.07422083 0.042403784 0.10803146) to (5.8728326 3.5551732 6.8838814) with tilt (6.592025e-15 -1.4876002e-07 -3.3408927e-16) triclinic box = (0.07422083 0.042403784 0.10803146) to (5.8728326 3.5551732 6.8838814) with tilt (6.592025e-15 -1.4876002e-07 -3.3417319e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.5389201e-05 estimated relative force accuracy = 1.7631824e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.025870544 -4.6771469 14780.883 13330.942 18534.359 -1.8517233e-09 -0.040884258 8.9381731e-09 -4.6771469 14780.883 13330.942 18534.359 -1.8517233e-09 -0.040884258 8.9381731e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074239469 0.042403784 0.10803146) to (5.8743074 3.5551732 6.8838814) with tilt (6.592025e-15 -1.4876002e-07 -3.3417319e-16) triclinic box = (0.074239469 0.042414432 0.10803146) to (5.8743074 3.5560661 6.8838814) with tilt (6.592025e-15 -1.4876002e-07 -3.3417319e-16) triclinic box = (0.074239469 0.042414432 0.10805859) to (5.8743074 3.5560661 6.8856101) with tilt (6.592025e-15 -1.4876002e-07 -3.3417319e-16) triclinic box = (0.074239469 0.042414432 0.10805859) to (5.8743074 3.5560661 6.8856101) with tilt (6.5936804e-15 -1.4876002e-07 -3.3417319e-16) triclinic box = (0.074239469 0.042414432 0.10805859) to (5.8743074 3.5560661 6.8856101) with tilt (6.5936804e-15 -1.4879737e-07 -3.3417319e-16) triclinic box = (0.074239469 0.042414432 0.10805859) to (5.8743074 3.5560661 6.8856101) with tilt (6.5936804e-15 -1.4879737e-07 -3.3425711e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382716e-05 estimated relative force accuracy = 1.762732e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.024539516 -4.6771768 13942.561 12451.461 17601.605 -6.106889e-09 0.37596778 2.8581081e-09 -4.6771768 13942.561 12451.461 17601.605 -6.106889e-09 0.37596778 2.8581081e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074258108 0.042414432 0.10805859) to (5.8757823 3.5560661 6.8856101) with tilt (6.5936804e-15 -1.4879737e-07 -3.3425711e-16) triclinic box = (0.074258108 0.042425081 0.10805859) to (5.8757823 3.5569589 6.8856101) with tilt (6.5936804e-15 -1.4879737e-07 -3.3425711e-16) triclinic box = (0.074258108 0.042425081 0.10808572) to (5.8757823 3.5569589 6.8873389) with tilt (6.5936804e-15 -1.4879737e-07 -3.3425711e-16) triclinic box = (0.074258108 0.042425081 0.10808572) to (5.8757823 3.5569589 6.8873389) with tilt (6.5953359e-15 -1.4879737e-07 -3.3425711e-16) triclinic box = (0.074258108 0.042425081 0.10808572) to (5.8757823 3.5569589 6.8873389) with tilt (6.5953359e-15 -1.4883473e-07 -3.3425711e-16) triclinic box = (0.074258108 0.042425081 0.10808572) to (5.8757823 3.5569589 6.8873389) with tilt (6.5953359e-15 -1.4883473e-07 -3.3434103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376235e-05 estimated relative force accuracy = 1.762282e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.023196356 -4.67723 13096.975 11571.678 16654.817 -1.7848129e-09 0.057017006 1.1960144e-08 -4.67723 13096.975 11571.678 16654.817 -1.7848129e-09 0.057017006 1.1960144e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074276747 0.042425081 0.10808572) to (5.8772571 3.5569589 6.8873389) with tilt (6.5953359e-15 -1.4883473e-07 -3.3434103e-16) triclinic box = (0.074276747 0.04243573 0.10808572) to (5.8772571 3.5578517 6.8873389) with tilt (6.5953359e-15 -1.4883473e-07 -3.3434103e-16) triclinic box = (0.074276747 0.04243573 0.10811285) to (5.8772571 3.5578517 6.8890676) with tilt (6.5953359e-15 -1.4883473e-07 -3.3434103e-16) triclinic box = (0.074276747 0.04243573 0.10811285) to (5.8772571 3.5578517 6.8890676) with tilt (6.5969913e-15 -1.4883473e-07 -3.3434103e-16) triclinic box = (0.074276747 0.04243573 0.10811285) to (5.8772571 3.5578517 6.8890676) with tilt (6.5969913e-15 -1.4887209e-07 -3.3434103e-16) triclinic box = (0.074276747 0.04243573 0.10811285) to (5.8772571 3.5578517 6.8890676) with tilt (6.5969913e-15 -1.4887209e-07 -3.3442496e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.536976e-05 estimated relative force accuracy = 1.7618323e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.021859204 -4.6772612 12258.275 10698.064 15727.593 2.3294603e-09 0.14543673 1.1754034e-09 -4.6772612 12258.275 10698.064 15727.593 2.3294603e-09 0.14543673 1.1754034e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074295387 0.04243573 0.10811285) to (5.8787319 3.5578517 6.8890676) with tilt (6.5969913e-15 -1.4887209e-07 -3.3442496e-16) triclinic box = (0.074295387 0.042446379 0.10811285) to (5.8787319 3.5587445 6.8890676) with tilt (6.5969913e-15 -1.4887209e-07 -3.3442496e-16) triclinic box = (0.074295387 0.042446379 0.10813998) to (5.8787319 3.5587445 6.8907964) with tilt (6.5969913e-15 -1.4887209e-07 -3.3442496e-16) triclinic box = (0.074295387 0.042446379 0.10813998) to (5.8787319 3.5587445 6.8907964) with tilt (6.5986468e-15 -1.4887209e-07 -3.3442496e-16) triclinic box = (0.074295387 0.042446379 0.10813998) to (5.8787319 3.5587445 6.8907964) with tilt (6.5986468e-15 -1.4890945e-07 -3.3442496e-16) triclinic box = (0.074295387 0.042446379 0.10813998) to (5.8787319 3.5587445 6.8907964) with tilt (6.5986468e-15 -1.4890945e-07 -3.3450888e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363289e-05 estimated relative force accuracy = 1.761383e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.020524329 -4.6772899 11424.648 9824.3557 14799.15 -6.6477434e-09 0.086946948 3.5558697e-09 -4.6772899 11424.648 9824.3557 14799.15 -6.6477434e-09 0.086946948 3.5558697e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074314026 0.042446379 0.10813998) to (5.8802068 3.5587445 6.8907964) with tilt (6.5986468e-15 -1.4890945e-07 -3.3450888e-16) triclinic box = (0.074314026 0.042457028 0.10813998) to (5.8802068 3.5596373 6.8907964) with tilt (6.5986468e-15 -1.4890945e-07 -3.3450888e-16) triclinic box = (0.074314026 0.042457028 0.10816711) to (5.8802068 3.5596373 6.8925251) with tilt (6.5986468e-15 -1.4890945e-07 -3.3450888e-16) triclinic box = (0.074314026 0.042457028 0.10816711) to (5.8802068 3.5596373 6.8925251) with tilt (6.6003023e-15 -1.4890945e-07 -3.3450888e-16) triclinic box = (0.074314026 0.042457028 0.10816711) to (5.8802068 3.5596373 6.8925251) with tilt (6.6003023e-15 -1.4894681e-07 -3.3450888e-16) triclinic box = (0.074314026 0.042457028 0.10816711) to (5.8802068 3.5596373 6.8925251) with tilt (6.6003023e-15 -1.4894681e-07 -3.345928e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356823e-05 estimated relative force accuracy = 1.7609339e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.019197342 -4.677325 10589.044 8957.7864 13865.772 -5.1822053e-09 0.02297793 -3.6332933e-09 -4.677325 10589.044 8957.7864 13865.772 -5.1822053e-09 0.02297793 -3.6332933e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074332665 0.042457028 0.10816711) to (5.8816816 3.5596373 6.8925251) with tilt (6.6003023e-15 -1.4894681e-07 -3.345928e-16) triclinic box = (0.074332665 0.042467677 0.10816711) to (5.8816816 3.5605301 6.8925251) with tilt (6.6003023e-15 -1.4894681e-07 -3.345928e-16) triclinic box = (0.074332665 0.042467677 0.10819424) to (5.8816816 3.5605301 6.8942539) with tilt (6.6003023e-15 -1.4894681e-07 -3.345928e-16) triclinic box = (0.074332665 0.042467677 0.10819424) to (5.8816816 3.5605301 6.8942539) with tilt (6.6019577e-15 -1.4894681e-07 -3.345928e-16) triclinic box = (0.074332665 0.042467677 0.10819424) to (5.8816816 3.5605301 6.8942539) with tilt (6.6019577e-15 -1.4898416e-07 -3.345928e-16) triclinic box = (0.074332665 0.042467677 0.10819424) to (5.8816816 3.5605301 6.8942539) with tilt (6.6019577e-15 -1.4898416e-07 -3.3467672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350363e-05 estimated relative force accuracy = 1.7604852e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.017858438 -4.6773508 9763.4811 8090.6591 12947.483 -2.7865866e-09 0.0020044907 -1.6216624e-10 -4.6773508 9763.4811 8090.6591 12947.483 -2.7865866e-09 0.0020044907 -1.6216624e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074351304 0.042467677 0.10819424) to (5.8831565 3.5605301 6.8942539) with tilt (6.6019577e-15 -1.4898416e-07 -3.3467672e-16) triclinic box = (0.074351304 0.042478326 0.10819424) to (5.8831565 3.5614229 6.8942539) with tilt (6.6019577e-15 -1.4898416e-07 -3.3467672e-16) triclinic box = (0.074351304 0.042478326 0.10822137) to (5.8831565 3.5614229 6.8959826) with tilt (6.6019577e-15 -1.4898416e-07 -3.3467672e-16) triclinic box = (0.074351304 0.042478326 0.10822137) to (5.8831565 3.5614229 6.8959826) with tilt (6.6036132e-15 -1.4898416e-07 -3.3467672e-16) triclinic box = (0.074351304 0.042478326 0.10822137) to (5.8831565 3.5614229 6.8959826) with tilt (6.6036132e-15 -1.4902152e-07 -3.3467672e-16) triclinic box = (0.074351304 0.042478326 0.10822137) to (5.8831565 3.5614229 6.8959826) with tilt (6.6036132e-15 -1.4902152e-07 -3.3476064e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343907e-05 estimated relative force accuracy = 1.7600369e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.016522473 -4.6773824 8933.805 7223.4378 12025.887 -2.7396356e-09 0.045445134 1.9134869e-09 -4.6773824 8933.805 7223.4378 12025.887 -2.7396356e-09 0.045445134 1.9134869e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074369943 0.042478326 0.10822137) to (5.8846313 3.5614229 6.8959826) with tilt (6.6036132e-15 -1.4902152e-07 -3.3476064e-16) triclinic box = (0.074369943 0.042488975 0.10822137) to (5.8846313 3.5623157 6.8959826) with tilt (6.6036132e-15 -1.4902152e-07 -3.3476064e-16) triclinic box = (0.074369943 0.042488975 0.1082485) to (5.8846313 3.5623157 6.8977114) with tilt (6.6036132e-15 -1.4902152e-07 -3.3476064e-16) triclinic box = (0.074369943 0.042488975 0.1082485) to (5.8846313 3.5623157 6.8977114) with tilt (6.6052686e-15 -1.4902152e-07 -3.3476064e-16) triclinic box = (0.074369943 0.042488975 0.1082485) to (5.8846313 3.5623157 6.8977114) with tilt (6.6052686e-15 -1.4905888e-07 -3.3476064e-16) triclinic box = (0.074369943 0.042488975 0.1082485) to (5.8846313 3.5623157 6.8977114) with tilt (6.6052686e-15 -1.4905888e-07 -3.3484456e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916524 estimated absolute RMS force accuracy = 2.5337455e-05 estimated relative force accuracy = 1.7595889e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.015198791 -4.6774031 8109.4981 6367.6687 11107.697 9.9426953e-09 0.15194794 3.5389884e-09 -4.6774031 8109.4981 6367.6687 11107.697 9.9426953e-09 0.15194794 3.5389884e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074388582 0.042488975 0.1082485) to (5.8861062 3.5623157 6.8977114) with tilt (6.6052686e-15 -1.4905888e-07 -3.3484456e-16) triclinic box = (0.074388582 0.042499623 0.1082485) to (5.8861062 3.5632085 6.8977114) with tilt (6.6052686e-15 -1.4905888e-07 -3.3484456e-16) triclinic box = (0.074388582 0.042499623 0.10827563) to (5.8861062 3.5632085 6.8994401) with tilt (6.6052686e-15 -1.4905888e-07 -3.3484456e-16) triclinic box = (0.074388582 0.042499623 0.10827563) to (5.8861062 3.5632085 6.8994401) with tilt (6.6069241e-15 -1.4905888e-07 -3.3484456e-16) triclinic box = (0.074388582 0.042499623 0.10827563) to (5.8861062 3.5632085 6.8994401) with tilt (6.6069241e-15 -1.4909624e-07 -3.3484456e-16) triclinic box = (0.074388582 0.042499623 0.10827563) to (5.8861062 3.5632085 6.8994401) with tilt (6.6069241e-15 -1.4909624e-07 -3.3492848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331009e-05 estimated relative force accuracy = 1.7591412e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.01386699 -4.6774164 7292.0587 5513.2692 10196.304 6.0548729e-09 0.042602468 -7.1121155e-09 -4.6774164 7292.0587 5513.2692 10196.304 6.0548729e-09 0.042602468 -7.1121155e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074407221 0.042499623 0.10827563) to (5.887581 3.5632085 6.8994401) with tilt (6.6069241e-15 -1.4909624e-07 -3.3492848e-16) triclinic box = (0.074407221 0.042510272 0.10827563) to (5.887581 3.5641014 6.8994401) with tilt (6.6069241e-15 -1.4909624e-07 -3.3492848e-16) triclinic box = (0.074407221 0.042510272 0.10830276) to (5.887581 3.5641014 6.9011689) with tilt (6.6069241e-15 -1.4909624e-07 -3.3492848e-16) triclinic box = (0.074407221 0.042510272 0.10830276) to (5.887581 3.5641014 6.9011689) with tilt (6.6085795e-15 -1.4909624e-07 -3.3492848e-16) triclinic box = (0.074407221 0.042510272 0.10830276) to (5.887581 3.5641014 6.9011689) with tilt (6.6085795e-15 -1.491336e-07 -3.3492848e-16) triclinic box = (0.074407221 0.042510272 0.10830276) to (5.887581 3.5641014 6.9011689) with tilt (6.6085795e-15 -1.491336e-07 -3.350124e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324567e-05 estimated relative force accuracy = 1.7586939e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.012531179 -4.6774449 6474.563 4656.0436 9288.1746 -8.9909899e-10 -0.038308724 -4.6754361e-09 -4.6774449 6474.563 4656.0436 9288.1746 -8.9909899e-10 -0.038308724 -4.6754361e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07442586 0.042510272 0.10830276) to (5.8890559 3.5641014 6.9011689) with tilt (6.6085795e-15 -1.491336e-07 -3.350124e-16) triclinic box = (0.07442586 0.042520921 0.10830276) to (5.8890559 3.5649942 6.9011689) with tilt (6.6085795e-15 -1.491336e-07 -3.350124e-16) triclinic box = (0.07442586 0.042520921 0.10832989) to (5.8890559 3.5649942 6.9028976) with tilt (6.6085795e-15 -1.491336e-07 -3.350124e-16) triclinic box = (0.07442586 0.042520921 0.10832989) to (5.8890559 3.5649942 6.9028976) with tilt (6.610235e-15 -1.491336e-07 -3.350124e-16) triclinic box = (0.07442586 0.042520921 0.10832989) to (5.8890559 3.5649942 6.9028976) with tilt (6.610235e-15 -1.4917096e-07 -3.350124e-16) triclinic box = (0.07442586 0.042520921 0.10832989) to (5.8890559 3.5649942 6.9028976) with tilt (6.610235e-15 -1.4917096e-07 -3.3509632e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915779 estimated absolute RMS force accuracy = 2.531813e-05 estimated relative force accuracy = 1.7582468e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.011203082 -4.6774596 5657.2897 3806.2594 8375.5798 -1.1931452e-09 0.2300883 -1.7219641e-09 -4.6774596 5657.2897 3806.2594 8375.5798 -1.1931452e-09 0.2300883 -1.7219641e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074444499 0.042520921 0.10832989) to (5.8905307 3.5649942 6.9028976) with tilt (6.610235e-15 -1.4917096e-07 -3.3509632e-16) triclinic box = (0.074444499 0.04253157 0.10832989) to (5.8905307 3.565887 6.9028976) with tilt (6.610235e-15 -1.4917096e-07 -3.3509632e-16) triclinic box = (0.074444499 0.04253157 0.10835702) to (5.8905307 3.565887 6.9046264) with tilt (6.610235e-15 -1.4917096e-07 -3.3509632e-16) triclinic box = (0.074444499 0.04253157 0.10835702) to (5.8905307 3.565887 6.9046264) with tilt (6.6118905e-15 -1.4917096e-07 -3.3509632e-16) triclinic box = (0.074444499 0.04253157 0.10835702) to (5.8905307 3.565887 6.9046264) with tilt (6.6118905e-15 -1.4920831e-07 -3.3509632e-16) triclinic box = (0.074444499 0.04253157 0.10835702) to (5.8905307 3.565887 6.9046264) with tilt (6.6118905e-15 -1.4920831e-07 -3.3518024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311698e-05 estimated relative force accuracy = 1.7578002e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0098810062 -4.6774705 4848.7134 2960.1359 7472.7904 -2.854391e-09 -0.12143541 5.7416627e-09 -4.6774705 4848.7134 2960.1359 7472.7904 -2.854391e-09 -0.12143541 5.7416627e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074463138 0.04253157 0.10835702) to (5.8920055 3.565887 6.9046264) with tilt (6.6118905e-15 -1.4920831e-07 -3.3518024e-16) triclinic box = (0.074463138 0.042542219 0.10835702) to (5.8920055 3.5667798 6.9046264) with tilt (6.6118905e-15 -1.4920831e-07 -3.3518024e-16) triclinic box = (0.074463138 0.042542219 0.10838415) to (5.8920055 3.5667798 6.9063551) with tilt (6.6118905e-15 -1.4920831e-07 -3.3518024e-16) triclinic box = (0.074463138 0.042542219 0.10838415) to (5.8920055 3.5667798 6.9063551) with tilt (6.6135459e-15 -1.4920831e-07 -3.3518024e-16) triclinic box = (0.074463138 0.042542219 0.10838415) to (5.8920055 3.5667798 6.9063551) with tilt (6.6135459e-15 -1.4924567e-07 -3.3518024e-16) triclinic box = (0.074463138 0.042542219 0.10838415) to (5.8920055 3.5667798 6.9063551) with tilt (6.6135459e-15 -1.4924567e-07 -3.3526416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305271e-05 estimated relative force accuracy = 1.7573538e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0085489031 -4.6774865 4038.1388 2112.2707 6572.4839 -1.8122679e-09 0.15474595 -1.7810822e-09 -4.6774865 4038.1388 2112.2707 6572.4839 -1.8122679e-09 0.15474595 -1.7810822e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074481777 0.042542219 0.10838415) to (5.8934804 3.5667798 6.9063551) with tilt (6.6135459e-15 -1.4924567e-07 -3.3526416e-16) triclinic box = (0.074481777 0.042552868 0.10838415) to (5.8934804 3.5676726 6.9063551) with tilt (6.6135459e-15 -1.4924567e-07 -3.3526416e-16) triclinic box = (0.074481777 0.042552868 0.10841128) to (5.8934804 3.5676726 6.9080839) with tilt (6.6135459e-15 -1.4924567e-07 -3.3526416e-16) triclinic box = (0.074481777 0.042552868 0.10841128) to (5.8934804 3.5676726 6.9080839) with tilt (6.6152014e-15 -1.4924567e-07 -3.3526416e-16) triclinic box = (0.074481777 0.042552868 0.10841128) to (5.8934804 3.5676726 6.9080839) with tilt (6.6152014e-15 -1.4928303e-07 -3.3526416e-16) triclinic box = (0.074481777 0.042552868 0.10841128) to (5.8934804 3.5676726 6.9080839) with tilt (6.6152014e-15 -1.4928303e-07 -3.3534809e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298849e-05 estimated relative force accuracy = 1.7569078e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0072112027 -4.6774868 3233.9396 1271.9285 5673.8516 -1.9625342e-09 -0.12724595 4.0830639e-09 -4.6774868 3233.9396 1271.9285 5673.8516 -1.9625342e-09 -0.12724595 4.0830639e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074500416 0.042552868 0.10841128) to (5.8949552 3.5676726 6.9080839) with tilt (6.6152014e-15 -1.4928303e-07 -3.3534809e-16) triclinic box = (0.074500416 0.042563517 0.10841128) to (5.8949552 3.5685654 6.9080839) with tilt (6.6152014e-15 -1.4928303e-07 -3.3534809e-16) triclinic box = (0.074500416 0.042563517 0.10843841) to (5.8949552 3.5685654 6.9098126) with tilt (6.6152014e-15 -1.4928303e-07 -3.3534809e-16) triclinic box = (0.074500416 0.042563517 0.10843841) to (5.8949552 3.5685654 6.9098126) with tilt (6.6168568e-15 -1.4928303e-07 -3.3534809e-16) triclinic box = (0.074500416 0.042563517 0.10843841) to (5.8949552 3.5685654 6.9098126) with tilt (6.6168568e-15 -1.4932039e-07 -3.3534809e-16) triclinic box = (0.074500416 0.042563517 0.10843841) to (5.8949552 3.5685654 6.9098126) with tilt (6.6168568e-15 -1.4932039e-07 -3.3543201e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292431e-05 estimated relative force accuracy = 1.7564621e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0060589006 -4.6775085 2427.7338 432.36369 4774.5642 -6.6801624e-09 -0.084847918 7.3370231e-09 -4.6775085 2427.7338 432.36369 4774.5642 -6.6801624e-09 -0.084847918 7.3370231e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074519056 0.042563517 0.10843841) to (5.8964301 3.5685654 6.9098126) with tilt (6.6168568e-15 -1.4932039e-07 -3.3543201e-16) triclinic box = (0.074519056 0.042574165 0.10843841) to (5.8964301 3.5694582 6.9098126) with tilt (6.6168568e-15 -1.4932039e-07 -3.3543201e-16) triclinic box = (0.074519056 0.042574165 0.10846554) to (5.8964301 3.5694582 6.9115414) with tilt (6.6168568e-15 -1.4932039e-07 -3.3543201e-16) triclinic box = (0.074519056 0.042574165 0.10846554) to (5.8964301 3.5694582 6.9115414) with tilt (6.6185123e-15 -1.4932039e-07 -3.3543201e-16) triclinic box = (0.074519056 0.042574165 0.10846554) to (5.8964301 3.5694582 6.9115414) with tilt (6.6185123e-15 -1.4935775e-07 -3.3543201e-16) triclinic box = (0.074519056 0.042574165 0.10846554) to (5.8964301 3.5694582 6.9115414) with tilt (6.6185123e-15 -1.4935775e-07 -3.3551593e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286019e-05 estimated relative force accuracy = 1.7560168e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0049547276 -4.6775085 1628.5385 -403.2166 3888.8863 1.2395365e-09 0.13778227 1.1405249e-08 -4.6775085 1628.5385 -403.2166 3888.8863 1.2395365e-09 0.13778227 1.1405249e-08 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074537695 0.042574165 0.10846554) to (5.8979049 3.5694582 6.9115414) with tilt (6.6185123e-15 -1.4935775e-07 -3.3551593e-16) triclinic box = (0.074537695 0.042584814 0.10846554) to (5.8979049 3.570351 6.9115414) with tilt (6.6185123e-15 -1.4935775e-07 -3.3551593e-16) triclinic box = (0.074537695 0.042584814 0.10849267) to (5.8979049 3.570351 6.9132701) with tilt (6.6185123e-15 -1.4935775e-07 -3.3551593e-16) triclinic box = (0.074537695 0.042584814 0.10849267) to (5.8979049 3.570351 6.9132701) with tilt (6.6201677e-15 -1.4935775e-07 -3.3551593e-16) triclinic box = (0.074537695 0.042584814 0.10849267) to (5.8979049 3.570351 6.9132701) with tilt (6.6201677e-15 -1.493951e-07 -3.3551593e-16) triclinic box = (0.074537695 0.042584814 0.10849267) to (5.8979049 3.570351 6.9132701) with tilt (6.6201677e-15 -1.493951e-07 -3.3559985e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279611e-05 estimated relative force accuracy = 1.7555718e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.003871659 -4.6775081 833.58854 -1237.1079 2997.282 -8.0765467e-09 0.070159464 1.5047814e-10 -4.6775081 833.58854 -1237.1079 2997.282 -8.0765467e-09 0.070159464 1.5047814e-10 Loop time of 8.12e-07 on 1 procs for 0 steps with 24 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074556334 0.042584814 0.10849267) to (5.8993798 3.570351 6.9132701) with tilt (6.6201677e-15 -1.493951e-07 -3.3559985e-16) triclinic box = (0.074556334 0.042595463 0.10849267) to (5.8993798 3.5712438 6.9132701) with tilt (6.6201677e-15 -1.493951e-07 -3.3559985e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6201677e-15 -1.493951e-07 -3.3559985e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.493951e-07 -3.3559985e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3559985e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.002767673 -4.6775218 34.281504 -2066.9881 2108.7977 -6.9175086e-09 0.051180687 -2.0302526e-09 -4.6775218 34.281504 -2066.9881 2108.7977 -6.9175086e-09 0.051180687 -2.0302526e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074574973 0.042595463 0.1085198) to (5.9008546 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074574973 0.042606112 0.1085198) to (5.9008546 3.5721366 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074574973 0.042606112 0.10854693) to (5.9008546 3.5721366 6.9167276) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074574973 0.042606112 0.10854693) to (5.9008546 3.5721366 6.9167276) with tilt (6.6234786e-15 -1.4943246e-07 -3.3568377e-16) triclinic box = (0.074574973 0.042606112 0.10854693) to (5.9008546 3.5721366 6.9167276) with tilt (6.6234786e-15 -1.4946982e-07 -3.3568377e-16) triclinic box = (0.074574973 0.042606112 0.10854693) to (5.9008546 3.5721366 6.9167276) with tilt (6.6234786e-15 -1.4946982e-07 -3.3576769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.5266809e-05 estimated relative force accuracy = 1.7546828e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0020138576 -4.6775136 -755.92257 -2895.8649 1229.7058 -6.2671668e-09 -0.18737884 -1.6491318e-09 -4.6775136 -755.92257 -2895.8649 1229.7058 -6.2671668e-09 -0.18737884 -1.6491318e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074593612 0.042606112 0.10854693) to (5.9023295 3.5721366 6.9167276) with tilt (6.6234786e-15 -1.4946982e-07 -3.3576769e-16) triclinic box = (0.074593612 0.042616761 0.10854693) to (5.9023295 3.5730295 6.9167276) with tilt (6.6234786e-15 -1.4946982e-07 -3.3576769e-16) triclinic box = (0.074593612 0.042616761 0.10857406) to (5.9023295 3.5730295 6.9184564) with tilt (6.6234786e-15 -1.4946982e-07 -3.3576769e-16) triclinic box = (0.074593612 0.042616761 0.10857406) to (5.9023295 3.5730295 6.9184564) with tilt (6.6251341e-15 -1.4946982e-07 -3.3576769e-16) triclinic box = (0.074593612 0.042616761 0.10857406) to (5.9023295 3.5730295 6.9184564) with tilt (6.6251341e-15 -1.4950718e-07 -3.3576769e-16) triclinic box = (0.074593612 0.042616761 0.10857406) to (5.9023295 3.5730295 6.9184564) with tilt (6.6251341e-15 -1.4950718e-07 -3.3585161e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260415e-05 estimated relative force accuracy = 1.7542388e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0019399825 -4.6774968 -1542.8013 -3716.179 353.28126 -5.5945116e-09 0.1158715 -6.4677692e-09 -4.6774968 -1542.8013 -3716.179 353.28126 -5.5945116e-09 0.1158715 -6.4677692e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074612251 0.042616761 0.10857406) to (5.9038043 3.5730295 6.9184564) with tilt (6.6251341e-15 -1.4950718e-07 -3.3585161e-16) triclinic box = (0.074612251 0.04262741 0.10857406) to (5.9038043 3.5739223 6.9184564) with tilt (6.6251341e-15 -1.4950718e-07 -3.3585161e-16) triclinic box = (0.074612251 0.04262741 0.10860119) to (5.9038043 3.5739223 6.9201851) with tilt (6.6251341e-15 -1.4950718e-07 -3.3585161e-16) triclinic box = (0.074612251 0.04262741 0.10860119) to (5.9038043 3.5739223 6.9201851) with tilt (6.6267896e-15 -1.4950718e-07 -3.3585161e-16) triclinic box = (0.074612251 0.04262741 0.10860119) to (5.9038043 3.5739223 6.9201851) with tilt (6.6267896e-15 -1.4954454e-07 -3.3585161e-16) triclinic box = (0.074612251 0.04262741 0.10860119) to (5.9038043 3.5739223 6.9201851) with tilt (6.6267896e-15 -1.4954454e-07 -3.3593553e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254026e-05 estimated relative force accuracy = 1.7537951e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0020630851 -4.6775168 -2334.1954 -4539.8564 -531.56559 -5.5416372e-09 0.14008912 3.5881887e-09 -4.6775168 -2334.1954 -4539.8564 -531.56559 -5.5416372e-09 0.14008912 3.5881887e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07463089 0.04262741 0.10860119) to (5.9052792 3.5739223 6.9201851) with tilt (6.6267896e-15 -1.4954454e-07 -3.3593553e-16) triclinic box = (0.07463089 0.042638059 0.10860119) to (5.9052792 3.5748151 6.9201851) with tilt (6.6267896e-15 -1.4954454e-07 -3.3593553e-16) triclinic box = (0.07463089 0.042638059 0.10862832) to (5.9052792 3.5748151 6.9219139) with tilt (6.6267896e-15 -1.4954454e-07 -3.3593553e-16) triclinic box = (0.07463089 0.042638059 0.10862832) to (5.9052792 3.5748151 6.9219139) with tilt (6.628445e-15 -1.4954454e-07 -3.3593553e-16) triclinic box = (0.07463089 0.042638059 0.10862832) to (5.9052792 3.5748151 6.9219139) with tilt (6.628445e-15 -1.4958189e-07 -3.3593553e-16) triclinic box = (0.07463089 0.042638059 0.10862832) to (5.9052792 3.5748151 6.9219139) with tilt (6.628445e-15 -1.4958189e-07 -3.3601945e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247642e-05 estimated relative force accuracy = 1.7533517e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0033889013 -4.677486 -3111.2478 -5358.009 -1396.8697 -8.2101682e-09 -0.083254996 3.530694e-09 -4.677486 -3111.2478 -5358.009 -1396.8697 -8.2101682e-09 -0.083254996 3.530694e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074649529 0.042638059 0.10862832) to (5.906754 3.5748151 6.9219139) with tilt (6.628445e-15 -1.4958189e-07 -3.3601945e-16) triclinic box = (0.074649529 0.042648708 0.10862832) to (5.906754 3.5757079 6.9219139) with tilt (6.628445e-15 -1.4958189e-07 -3.3601945e-16) triclinic box = (0.074649529 0.042648708 0.10865545) to (5.906754 3.5757079 6.9236426) with tilt (6.628445e-15 -1.4958189e-07 -3.3601945e-16) triclinic box = (0.074649529 0.042648708 0.10865545) to (5.906754 3.5757079 6.9236426) with tilt (6.6301005e-15 -1.4958189e-07 -3.3601945e-16) triclinic box = (0.074649529 0.042648708 0.10865545) to (5.906754 3.5757079 6.9236426) with tilt (6.6301005e-15 -1.4961925e-07 -3.3601945e-16) triclinic box = (0.074649529 0.042648708 0.10865545) to (5.906754 3.5757079 6.9236426) with tilt (6.6301005e-15 -1.4961925e-07 -3.3610337e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241263e-05 estimated relative force accuracy = 1.7529087e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0047058437 -4.6774859 -3894.894 -6174.2205 -2268.9221 -5.8553203e-09 0.19896961 -1.5481245e-09 -4.6774859 -3894.894 -6174.2205 -2268.9221 -5.8553203e-09 0.19896961 -1.5481245e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074668168 0.042648708 0.10865545) to (5.9082288 3.5757079 6.9236426) with tilt (6.6301005e-15 -1.4961925e-07 -3.3610337e-16) triclinic box = (0.074668168 0.042659356 0.10865545) to (5.9082288 3.5766007 6.9236426) with tilt (6.6301005e-15 -1.4961925e-07 -3.3610337e-16) triclinic box = (0.074668168 0.042659356 0.10868258) to (5.9082288 3.5766007 6.9253714) with tilt (6.6301005e-15 -1.4961925e-07 -3.3610337e-16) triclinic box = (0.074668168 0.042659356 0.10868258) to (5.9082288 3.5766007 6.9253714) with tilt (6.6317559e-15 -1.4961925e-07 -3.3610337e-16) triclinic box = (0.074668168 0.042659356 0.10868258) to (5.9082288 3.5766007 6.9253714) with tilt (6.6317559e-15 -1.4965661e-07 -3.3610337e-16) triclinic box = (0.074668168 0.042659356 0.10868258) to (5.9082288 3.5766007 6.9253714) with tilt (6.6317559e-15 -1.4965661e-07 -3.3618729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234888e-05 estimated relative force accuracy = 1.752466e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.006022865 -4.6774761 -4674.8978 -6985.1225 -3136.9501 -4.8302529e-09 0.14974805 -3.359686e-10 -4.6774761 -4674.8978 -6985.1225 -3136.9501 -4.8302529e-09 0.14974805 -3.359686e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074686807 0.042659356 0.10868258) to (5.9097037 3.5766007 6.9253714) with tilt (6.6317559e-15 -1.4965661e-07 -3.3618729e-16) triclinic box = (0.074686807 0.042670005 0.10868258) to (5.9097037 3.5774935 6.9253714) with tilt (6.6317559e-15 -1.4965661e-07 -3.3618729e-16) triclinic box = (0.074686807 0.042670005 0.10870971) to (5.9097037 3.5774935 6.9271001) with tilt (6.6317559e-15 -1.4965661e-07 -3.3618729e-16) triclinic box = (0.074686807 0.042670005 0.10870971) to (5.9097037 3.5774935 6.9271001) with tilt (6.6334114e-15 -1.4965661e-07 -3.3618729e-16) triclinic box = (0.074686807 0.042670005 0.10870971) to (5.9097037 3.5774935 6.9271001) with tilt (6.6334114e-15 -1.4969397e-07 -3.3618729e-16) triclinic box = (0.074686807 0.042670005 0.10870971) to (5.9097037 3.5774935 6.9271001) with tilt (6.6334114e-15 -1.4969397e-07 -3.3627122e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228519e-05 estimated relative force accuracy = 1.7520236e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0073505446 -4.6774532 -5445.4409 -7794.393 -4002.8874 -9.144281e-10 -0.074159026 -1.4424003e-09 -4.6774532 -5445.4409 -7794.393 -4002.8874 -9.144281e-10 -0.074159026 -1.4424003e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074705446 0.042670005 0.10870971) to (5.9111785 3.5774935 6.9271001) with tilt (6.6334114e-15 -1.4969397e-07 -3.3627122e-16) triclinic box = (0.074705446 0.042680654 0.10870971) to (5.9111785 3.5783863 6.9271001) with tilt (6.6334114e-15 -1.4969397e-07 -3.3627122e-16) triclinic box = (0.074705446 0.042680654 0.10873684) to (5.9111785 3.5783863 6.9288289) with tilt (6.6334114e-15 -1.4969397e-07 -3.3627122e-16) triclinic box = (0.074705446 0.042680654 0.10873684) to (5.9111785 3.5783863 6.9288289) with tilt (6.6350668e-15 -1.4969397e-07 -3.3627122e-16) triclinic box = (0.074705446 0.042680654 0.10873684) to (5.9111785 3.5783863 6.9288289) with tilt (6.6350668e-15 -1.4973133e-07 -3.3627122e-16) triclinic box = (0.074705446 0.042680654 0.10873684) to (5.9111785 3.5783863 6.9288289) with tilt (6.6350668e-15 -1.4973133e-07 -3.3635514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222153e-05 estimated relative force accuracy = 1.7515816e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0086759167 -4.6774379 -6220.3234 -8602.5414 -4857.4588 2.9774507e-09 0.014807278 -1.2707533e-09 -4.6774379 -6220.3234 -8602.5414 -4857.4588 2.9774507e-09 0.014807278 -1.2707533e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074724085 0.042680654 0.10873684) to (5.9126534 3.5783863 6.9288289) with tilt (6.6350668e-15 -1.4973133e-07 -3.3635514e-16) triclinic box = (0.074724085 0.042691303 0.10873684) to (5.9126534 3.5792791 6.9288289) with tilt (6.6350668e-15 -1.4973133e-07 -3.3635514e-16) triclinic box = (0.074724085 0.042691303 0.10876397) to (5.9126534 3.5792791 6.9305576) with tilt (6.6350668e-15 -1.4973133e-07 -3.3635514e-16) triclinic box = (0.074724085 0.042691303 0.10876397) to (5.9126534 3.5792791 6.9305576) with tilt (6.6367223e-15 -1.4973133e-07 -3.3635514e-16) triclinic box = (0.074724085 0.042691303 0.10876397) to (5.9126534 3.5792791 6.9305576) with tilt (6.6367223e-15 -1.4976868e-07 -3.3635514e-16) triclinic box = (0.074724085 0.042691303 0.10876397) to (5.9126534 3.5792791 6.9305576) with tilt (6.6367223e-15 -1.4976868e-07 -3.3643906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215793e-05 estimated relative force accuracy = 1.7511399e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.0099835262 -4.6774187 -6988.6497 -9405.6459 -5718.9004 -9.5808047e-09 -0.053222995 3.8765795e-09 -4.6774187 -6988.6497 -9405.6459 -5718.9004 -9.5808047e-09 -0.053222995 3.8765795e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074742725 0.042691303 0.10876397) to (5.9141282 3.5792791 6.9305576) with tilt (6.6367223e-15 -1.4976868e-07 -3.3643906e-16) triclinic box = (0.074742725 0.042701952 0.10876397) to (5.9141282 3.5801719 6.9305576) with tilt (6.6367223e-15 -1.4976868e-07 -3.3643906e-16) triclinic box = (0.074742725 0.042701952 0.1087911) to (5.9141282 3.5801719 6.9322864) with tilt (6.6367223e-15 -1.4976868e-07 -3.3643906e-16) triclinic box = (0.074742725 0.042701952 0.1087911) to (5.9141282 3.5801719 6.9322864) with tilt (6.6383777e-15 -1.4976868e-07 -3.3643906e-16) triclinic box = (0.074742725 0.042701952 0.1087911) to (5.9141282 3.5801719 6.9322864) with tilt (6.6383777e-15 -1.4980604e-07 -3.3643906e-16) triclinic box = (0.074742725 0.042701952 0.1087911) to (5.9141282 3.5801719 6.9322864) with tilt (6.6383777e-15 -1.4980604e-07 -3.3652298e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209437e-05 estimated relative force accuracy = 1.7506985e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.011307691 -4.6773946 -7754.2911 -10203.489 -6575.1452 -3.7286663e-09 -0.11067295 6.8565545e-09 -4.6773946 -7754.2911 -10203.489 -6575.1452 -3.7286663e-09 -0.11067295 6.8565545e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074761364 0.042701952 0.1087911) to (5.9156031 3.5801719 6.9322864) with tilt (6.6383777e-15 -1.4980604e-07 -3.3652298e-16) triclinic box = (0.074761364 0.042712601 0.1087911) to (5.9156031 3.5810648 6.9322864) with tilt (6.6383777e-15 -1.4980604e-07 -3.3652298e-16) triclinic box = (0.074761364 0.042712601 0.10881823) to (5.9156031 3.5810648 6.9340151) with tilt (6.6383777e-15 -1.4980604e-07 -3.3652298e-16) triclinic box = (0.074761364 0.042712601 0.10881823) to (5.9156031 3.5810648 6.9340151) with tilt (6.6400332e-15 -1.4980604e-07 -3.3652298e-16) triclinic box = (0.074761364 0.042712601 0.10881823) to (5.9156031 3.5810648 6.9340151) with tilt (6.6400332e-15 -1.498434e-07 -3.3652298e-16) triclinic box = (0.074761364 0.042712601 0.10881823) to (5.9156031 3.5810648 6.9340151) with tilt (6.6400332e-15 -1.498434e-07 -3.366069e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203087e-05 estimated relative force accuracy = 1.7502575e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.012632055 -4.6773727 -8519.3489 -11003.654 -7421.5897 -1.6661043e-09 0.008623409 3.1631605e-09 -4.6773727 -8519.3489 -11003.654 -7421.5897 -1.6661043e-09 0.008623409 3.1631605e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074780003 0.042712601 0.10881823) to (5.9170779 3.5810648 6.9340151) with tilt (6.6400332e-15 -1.498434e-07 -3.366069e-16) triclinic box = (0.074780003 0.04272325 0.10881823) to (5.9170779 3.5819576 6.9340151) with tilt (6.6400332e-15 -1.498434e-07 -3.366069e-16) triclinic box = (0.074780003 0.04272325 0.10884536) to (5.9170779 3.5819576 6.9357439) with tilt (6.6400332e-15 -1.498434e-07 -3.366069e-16) triclinic box = (0.074780003 0.04272325 0.10884536) to (5.9170779 3.5819576 6.9357439) with tilt (6.6416887e-15 -1.498434e-07 -3.366069e-16) triclinic box = (0.074780003 0.04272325 0.10884536) to (5.9170779 3.5819576 6.9357439) with tilt (6.6416887e-15 -1.4988076e-07 -3.366069e-16) triclinic box = (0.074780003 0.04272325 0.10884536) to (5.9170779 3.5819576 6.9357439) with tilt (6.6416887e-15 -1.4988076e-07 -3.3669082e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.519674e-05 estimated relative force accuracy = 1.7498168e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.01394285 -4.6773421 -9279.1 -11798.639 -8272.5898 2.6695412e-09 -0.11944789 2.7957837e-09 -4.6773421 -9279.1 -11798.639 -8272.5898 2.6695412e-09 -0.11944789 2.7957837e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074798642 0.04272325 0.10884536) to (5.9185528 3.5819576 6.9357439) with tilt (6.6416887e-15 -1.4988076e-07 -3.3669082e-16) triclinic box = (0.074798642 0.042733898 0.10884536) to (5.9185528 3.5828504 6.9357439) with tilt (6.6416887e-15 -1.4988076e-07 -3.3669082e-16) triclinic box = (0.074798642 0.042733898 0.10887249) to (5.9185528 3.5828504 6.9374726) with tilt (6.6416887e-15 -1.4988076e-07 -3.3669082e-16) triclinic box = (0.074798642 0.042733898 0.10887249) to (5.9185528 3.5828504 6.9374726) with tilt (6.6433441e-15 -1.4988076e-07 -3.3669082e-16) triclinic box = (0.074798642 0.042733898 0.10887249) to (5.9185528 3.5828504 6.9374726) with tilt (6.6433441e-15 -1.4991812e-07 -3.3669082e-16) triclinic box = (0.074798642 0.042733898 0.10887249) to (5.9185528 3.5828504 6.9374726) with tilt (6.6433441e-15 -1.4991812e-07 -3.3677474e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.5190399e-05 estimated relative force accuracy = 1.7493764e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.015261198 -4.6773197 -10039.312 -12591.249 -9118.7357 -7.1644118e-09 -0.062345227 7.1679117e-10 -4.6773197 -10039.312 -12591.249 -9118.7357 -7.1644118e-09 -0.062345227 7.1679117e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90788 ave 90788 max 90788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90788 Ave neighs/atom = 3782.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074817281 0.042733898 0.10887249) to (5.9200276 3.5828504 6.9374726) with tilt (6.6433441e-15 -1.4991812e-07 -3.3677474e-16) triclinic box = (0.074817281 0.042744547 0.10887249) to (5.9200276 3.5837432 6.9374726) with tilt (6.6433441e-15 -1.4991812e-07 -3.3677474e-16) triclinic box = (0.074817281 0.042744547 0.10889962) to (5.9200276 3.5837432 6.9392014) with tilt (6.6433441e-15 -1.4991812e-07 -3.3677474e-16) triclinic box = (0.074817281 0.042744547 0.10889962) to (5.9200276 3.5837432 6.9392014) with tilt (6.6449996e-15 -1.4991812e-07 -3.3677474e-16) triclinic box = (0.074817281 0.042744547 0.10889962) to (5.9200276 3.5837432 6.9392014) with tilt (6.6449996e-15 -1.4995548e-07 -3.3677474e-16) triclinic box = (0.074817281 0.042744547 0.10889962) to (5.9200276 3.5837432 6.9392014) with tilt (6.6449996e-15 -1.4995548e-07 -3.3685866e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184062e-05 estimated relative force accuracy = 1.7489363e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.016571706 -4.6772909 -10792.596 -13381.185 -9960.9031 -5.7467082e-09 -0.085298275 9.575315e-09 -4.6772909 -10792.596 -13381.185 -9960.9031 -5.7467082e-09 -0.085298275 9.575315e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07483592 0.042744547 0.10889962) to (5.9215024 3.5837432 6.9392014) with tilt (6.6449996e-15 -1.4995548e-07 -3.3685866e-16) triclinic box = (0.07483592 0.042755196 0.10889962) to (5.9215024 3.584636 6.9392014) with tilt (6.6449996e-15 -1.4995548e-07 -3.3685866e-16) triclinic box = (0.07483592 0.042755196 0.10892675) to (5.9215024 3.584636 6.9409301) with tilt (6.6449996e-15 -1.4995548e-07 -3.3685866e-16) triclinic box = (0.07483592 0.042755196 0.10892675) to (5.9215024 3.584636 6.9409301) with tilt (6.646655e-15 -1.4995548e-07 -3.3685866e-16) triclinic box = (0.07483592 0.042755196 0.10892675) to (5.9215024 3.584636 6.9409301) with tilt (6.646655e-15 -1.4999283e-07 -3.3685866e-16) triclinic box = (0.07483592 0.042755196 0.10892675) to (5.9215024 3.584636 6.9409301) with tilt (6.646655e-15 -1.4999283e-07 -3.3694258e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.517773e-05 estimated relative force accuracy = 1.7484966e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.017896406 -4.6772367 -11543.783 -14164.307 -10800.426 7.3336471e-10 0.055556117 -2.4323671e-09 -4.6772367 -11543.783 -14164.307 -10800.426 7.3336471e-10 0.055556117 -2.4323671e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074854559 0.042755196 0.10892675) to (5.9229773 3.584636 6.9409301) with tilt (6.646655e-15 -1.4999283e-07 -3.3694258e-16) triclinic box = (0.074854559 0.042765845 0.10892675) to (5.9229773 3.5855288 6.9409301) with tilt (6.646655e-15 -1.4999283e-07 -3.3694258e-16) triclinic box = (0.074854559 0.042765845 0.10895388) to (5.9229773 3.5855288 6.9426589) with tilt (6.646655e-15 -1.4999283e-07 -3.3694258e-16) triclinic box = (0.074854559 0.042765845 0.10895388) to (5.9229773 3.5855288 6.9426589) with tilt (6.6483105e-15 -1.4999283e-07 -3.3694258e-16) triclinic box = (0.074854559 0.042765845 0.10895388) to (5.9229773 3.5855288 6.9426589) with tilt (6.6483105e-15 -1.5003019e-07 -3.3694258e-16) triclinic box = (0.074854559 0.042765845 0.10895388) to (5.9229773 3.5855288 6.9426589) with tilt (6.6483105e-15 -1.5003019e-07 -3.370265e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171403e-05 estimated relative force accuracy = 1.7480572e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.019203322 -4.6772319 -12298.186 -14953.222 -11639.297 1.1260971e-09 -0.0040639114 -9.4705335e-09 -4.6772319 -12298.186 -14953.222 -11639.297 1.1260971e-09 -0.0040639114 -9.4705335e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074873198 0.042765845 0.10895388) to (5.9244521 3.5855288 6.9426589) with tilt (6.6483105e-15 -1.5003019e-07 -3.370265e-16) triclinic box = (0.074873198 0.042776494 0.10895388) to (5.9244521 3.5864216 6.9426589) with tilt (6.6483105e-15 -1.5003019e-07 -3.370265e-16) triclinic box = (0.074873198 0.042776494 0.10898101) to (5.9244521 3.5864216 6.9443876) with tilt (6.6483105e-15 -1.5003019e-07 -3.370265e-16) triclinic box = (0.074873198 0.042776494 0.10898101) to (5.9244521 3.5864216 6.9443876) with tilt (6.6499659e-15 -1.5003019e-07 -3.370265e-16) triclinic box = (0.074873198 0.042776494 0.10898101) to (5.9244521 3.5864216 6.9443876) with tilt (6.6499659e-15 -1.5006755e-07 -3.370265e-16) triclinic box = (0.074873198 0.042776494 0.10898101) to (5.9244521 3.5864216 6.9443876) with tilt (6.6499659e-15 -1.5006755e-07 -3.3711043e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909838 estimated absolute RMS force accuracy = 2.5165081e-05 estimated relative force accuracy = 1.7476181e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.020512357 -4.6771885 -13044.33 -15734.247 -12472.608 6.002755e-09 0.11497162 -2.6930797e-09 -4.6771885 -13044.33 -15734.247 -12472.608 6.002755e-09 0.11497162 -2.6930797e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074891837 0.042776494 0.10898101) to (5.925927 3.5864216 6.9443876) with tilt (6.6499659e-15 -1.5006755e-07 -3.3711043e-16) triclinic box = (0.074891837 0.042787143 0.10898101) to (5.925927 3.5873144 6.9443876) with tilt (6.6499659e-15 -1.5006755e-07 -3.3711043e-16) triclinic box = (0.074891837 0.042787143 0.10900814) to (5.925927 3.5873144 6.9461164) with tilt (6.6499659e-15 -1.5006755e-07 -3.3711043e-16) triclinic box = (0.074891837 0.042787143 0.10900814) to (5.925927 3.5873144 6.9461164) with tilt (6.6516214e-15 -1.5006755e-07 -3.3711043e-16) triclinic box = (0.074891837 0.042787143 0.10900814) to (5.925927 3.5873144 6.9461164) with tilt (6.6516214e-15 -1.5010491e-07 -3.3711043e-16) triclinic box = (0.074891837 0.042787143 0.10900814) to (5.925927 3.5873144 6.9461164) with tilt (6.6516214e-15 -1.5010491e-07 -3.3719435e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158763e-05 estimated relative force accuracy = 1.7471794e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.021832265 -4.6771366 -13787.183 -16508.58 -13305.163 -1.0632599e-08 -0.16578112 1.4250407e-09 -4.6771366 -13787.183 -16508.58 -13305.163 -1.0632599e-08 -0.16578112 1.4250407e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074910476 0.042787143 0.10900814) to (5.9274018 3.5873144 6.9461164) with tilt (6.6516214e-15 -1.5010491e-07 -3.3719435e-16) triclinic box = (0.074910476 0.042797792 0.10900814) to (5.9274018 3.5882072 6.9461164) with tilt (6.6516214e-15 -1.5010491e-07 -3.3719435e-16) triclinic box = (0.074910476 0.042797792 0.10903527) to (5.9274018 3.5882072 6.9478451) with tilt (6.6516214e-15 -1.5010491e-07 -3.3719435e-16) triclinic box = (0.074910476 0.042797792 0.10903527) to (5.9274018 3.5882072 6.9478451) with tilt (6.6532768e-15 -1.5010491e-07 -3.3719435e-16) triclinic box = (0.074910476 0.042797792 0.10903527) to (5.9274018 3.5882072 6.9478451) with tilt (6.6532768e-15 -1.5014227e-07 -3.3719435e-16) triclinic box = (0.074910476 0.042797792 0.10903527) to (5.9274018 3.5882072 6.9478451) with tilt (6.6532768e-15 -1.5014227e-07 -3.3727827e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.515245e-05 estimated relative force accuracy = 1.746741e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.023149518 -4.6771069 -14530.581 -17287.028 -14131.131 -2.918254e-09 -0.023656285 -9.2812369e-10 -4.6771069 -14530.581 -17287.028 -14131.131 -2.918254e-09 -0.023656285 -9.2812369e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074929115 0.042797792 0.10903527) to (5.9288767 3.5882072 6.9478451) with tilt (6.6532768e-15 -1.5014227e-07 -3.3727827e-16) triclinic box = (0.074929115 0.042808441 0.10903527) to (5.9288767 3.5891001 6.9478451) with tilt (6.6532768e-15 -1.5014227e-07 -3.3727827e-16) triclinic box = (0.074929115 0.042808441 0.1090624) to (5.9288767 3.5891001 6.9495739) with tilt (6.6532768e-15 -1.5014227e-07 -3.3727827e-16) triclinic box = (0.074929115 0.042808441 0.1090624) to (5.9288767 3.5891001 6.9495739) with tilt (6.6549323e-15 -1.5014227e-07 -3.3727827e-16) triclinic box = (0.074929115 0.042808441 0.1090624) to (5.9288767 3.5891001 6.9495739) with tilt (6.6549323e-15 -1.5017962e-07 -3.3727827e-16) triclinic box = (0.074929115 0.042808441 0.1090624) to (5.9288767 3.5891001 6.9495739) with tilt (6.6549323e-15 -1.5017962e-07 -3.3736219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146141e-05 estimated relative force accuracy = 1.7463029e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 640 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 640 0.024457486 -4.6770564 -15269.432 -18059.327 -14954.448 -4.2569068e-09 0.035703775 -1.5205837e-09 -4.6770564 -15269.432 -18059.327 -14954.448 -4.2569068e-09 0.035703775 -1.5205837e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 25.363724463543245946 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074556334 0.042808441 0.1090624) to (5.8993798 3.5891001 6.9495739) with tilt (6.6549323e-15 -1.5017962e-07 -3.3736219e-16) triclinic box = (0.074556334 0.042595463 0.1090624) to (5.8993798 3.5712438 6.9495739) with tilt (6.6549323e-15 -1.5017962e-07 -3.3736219e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6549323e-15 -1.5017962e-07 -3.3736219e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.5017962e-07 -3.3736219e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3736219e-16) triclinic box = (0.074556334 0.042595463 0.1085198) to (5.8993798 3.5712438 6.9149989) with tilt (6.6218232e-15 -1.4943246e-07 -3.3568377e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 640 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6775218 34.281505 -2066.9881 2108.7977 2.0264656e-09 0.051180519 -3.7228554e-09 -4.6775218 34.281505 -2066.9881 2108.7977 2.0264656e-09 0.051180519 -3.7228554e-09 642 0 -4.6775227 34.197554 -2065.096 2106.1604 3.0316034e-09 0.079858437 1.587274e-09 -4.6775227 34.197554 -2065.096 2106.1604 3.0316034e-09 0.079858437 1.587274e-09 Loop time of 0.0498572 on 1 procs for 2 steps with 24 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 = -4.67752175990235 -4.67752273354347 -4.67752273354347 Force two-norm initial, final = 0.2578553 0.25757514 Force max component initial, final = 0.18413457 0.183904 Final line search alpha, max atom move = 4.2481402e-06 7.8125e-07 Iterations, force evaluations = 2 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044817 | 0.044817 | 0.044817 | 0.0 | 89.89 Bond | 7.631e-06 | 7.631e-06 | 7.631e-06 | 0.0 | 0.02 Kspace | 7.1635e-05 | 7.1635e-05 | 7.1635e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021675 | 0.0021675 | 0.0021675 | 0.0 | 4.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.196e-06 | 3.196e-06 | 3.196e-06 | 0.0 | 0.01 Other | | 0.002791 | | | 5.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 642 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) = 20.64 | 20.64 | 20.64 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 642 0.0027761096 -4.6775227 34.193452 -2065.096 2106.1463 -7.8918695e-09 0.079877453 -7.3249349e-09 -4.6775227 34.193452 -2065.096 2106.1463 -7.8918695e-09 0.079877453 -7.3249349e-09 643 0.0028579452 -4.6775206 34.72404 -2065.1092 2106.3247 -3.2739933e-10 0.21663473 -4.4698181e-09 -4.6775206 34.72404 -2065.1092 2106.3247 -3.2739933e-10 0.21663473 -4.4698181e-09 Loop time of 0.00879934 on 1 procs for 1 steps with 24 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 = -4.67752273354443 -4.67752273354443 -4.67752060764361 Force two-norm initial, final = 0.0099357616 0.0099888105 Force max component initial, final = 0.0027761096 0.0028579452 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 | 0.0083045 | 0.0083045 | 0.0083045 | 0.0 | 94.38 Bond | 1.043e-06 | 1.043e-06 | 1.043e-06 | 0.0 | 0.01 Kspace | 1.3474e-05 | 1.3474e-05 | 1.3474e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004277 | 0.0004277 | 0.0004277 | 0.0 | 4.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.258e-05 | | | 0.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (0.074183478 0.042598165 0.10851448) to (5.8698829 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074183478 0.042385175 0.10851448) to (5.8698829 3.5533849 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074183478 0.042385175 0.10797191) to (5.8698829 3.5533849 6.8804292) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074183478 0.042385175 0.10797191) to (5.8698829 3.5533849 6.8804292) with tilt (6.6030742e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074183478 0.042385175 0.10797191) to (5.8698829 3.5533849 6.8804292) with tilt (6.6030742e-15 -1.4849714e-07 -3.4073016e-16) triclinic box = (0.074183478 0.042385175 0.10797191) to (5.8698829 3.5533849 6.8804292) with tilt (6.6030742e-15 -1.4849714e-07 -3.3902651e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919012 estimated absolute RMS force accuracy = 2.5402185e-05 estimated relative force accuracy = 1.7640841e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.028550755 -4.6770444 16483.1 15107.304 20425.87 -1.62439e-09 -0.026491212 -4.8831488e-09 -4.6770444 16483.1 15107.304 20425.87 -1.62439e-09 -0.026491212 -4.8831488e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074202118 0.042385175 0.10797191) to (5.8713578 3.5533849 6.8804292) with tilt (6.6030742e-15 -1.4849714e-07 -3.3902651e-16) triclinic box = (0.074202118 0.042395824 0.10797191) to (5.8713578 3.5542777 6.8804292) with tilt (6.6030742e-15 -1.4849714e-07 -3.3902651e-16) triclinic box = (0.074202118 0.042395824 0.10799904) to (5.8713578 3.5542777 6.8821579) with tilt (6.6030742e-15 -1.4849714e-07 -3.3902651e-16) triclinic box = (0.074202118 0.042395824 0.10799904) to (5.8713578 3.5542777 6.8821579) with tilt (6.6047333e-15 -1.4849714e-07 -3.3902651e-16) triclinic box = (0.074202118 0.042395824 0.10799904) to (5.8713578 3.5542777 6.8821579) with tilt (6.6047333e-15 -1.4853445e-07 -3.3902651e-16) triclinic box = (0.074202118 0.042395824 0.10799904) to (5.8713578 3.5542777 6.8821579) with tilt (6.6047333e-15 -1.4853445e-07 -3.3911169e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918763 estimated absolute RMS force accuracy = 2.539569e-05 estimated relative force accuracy = 1.7636331e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.027207556 -4.6771087 15630.153 14216.663 19473.455 6.309176e-10 0.12504426 7.9691769e-10 -4.6771087 15630.153 14216.663 19473.455 6.309176e-10 0.12504426 7.9691769e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074220757 0.042395824 0.10799904) to (5.8728326 3.5542777 6.8821579) with tilt (6.6047333e-15 -1.4853445e-07 -3.3911169e-16) triclinic box = (0.074220757 0.042406474 0.10799904) to (5.8728326 3.5551706 6.8821579) with tilt (6.6047333e-15 -1.4853445e-07 -3.3911169e-16) triclinic box = (0.074220757 0.042406474 0.10802617) to (5.8728326 3.5551706 6.8838867) with tilt (6.6047333e-15 -1.4853445e-07 -3.3911169e-16) triclinic box = (0.074220757 0.042406474 0.10802617) to (5.8728326 3.5551706 6.8838867) with tilt (6.6063923e-15 -1.4853445e-07 -3.3911169e-16) triclinic box = (0.074220757 0.042406474 0.10802617) to (5.8728326 3.5551706 6.8838867) with tilt (6.6063923e-15 -1.4857176e-07 -3.3911169e-16) triclinic box = (0.074220757 0.042406474 0.10802617) to (5.8728326 3.5551706 6.8838867) with tilt (6.6063923e-15 -1.4857176e-07 -3.3919687e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918514 estimated absolute RMS force accuracy = 2.53892e-05 estimated relative force accuracy = 1.7631824e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.025875149 -4.6771487 14780.235 13332.263 18531.987 -1.0767258e-08 -0.047867906 4.4058278e-09 -4.6771487 14780.235 13332.263 18531.987 -1.0767258e-08 -0.047867906 4.4058278e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92956 ave 92956 max 92956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92956 Ave neighs/atom = 3873.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074239396 0.042406474 0.10802617) to (5.8743075 3.5551706 6.8838867) with tilt (6.6063923e-15 -1.4857176e-07 -3.3919687e-16) triclinic box = (0.074239396 0.042417123 0.10802617) to (5.8743075 3.5560634 6.8838867) with tilt (6.6063923e-15 -1.4857176e-07 -3.3919687e-16) triclinic box = (0.074239396 0.042417123 0.1080533) to (5.8743075 3.5560634 6.8856154) with tilt (6.6063923e-15 -1.4857176e-07 -3.3919687e-16) triclinic box = (0.074239396 0.042417123 0.1080533) to (5.8743075 3.5560634 6.8856154) with tilt (6.6080514e-15 -1.4857176e-07 -3.3919687e-16) triclinic box = (0.074239396 0.042417123 0.1080533) to (5.8743075 3.5560634 6.8856154) with tilt (6.6080514e-15 -1.4860907e-07 -3.3919687e-16) triclinic box = (0.074239396 0.042417123 0.1080533) to (5.8743075 3.5560634 6.8856154) with tilt (6.6080514e-15 -1.4860907e-07 -3.3928205e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918265 estimated absolute RMS force accuracy = 2.5382715e-05 estimated relative force accuracy = 1.762732e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.024543603 -4.6771763 13942.443 12453.694 17599.524 2.0108039e-09 0.11613234 5.6921657e-09 -4.6771763 13942.443 12453.694 17599.524 2.0108039e-09 0.11613234 5.6921657e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074258035 0.042417123 0.1080533) to (5.8757823 3.5560634 6.8856154) with tilt (6.6080514e-15 -1.4860907e-07 -3.3928205e-16) triclinic box = (0.074258035 0.042427773 0.1080533) to (5.8757823 3.5569562 6.8856154) with tilt (6.6080514e-15 -1.4860907e-07 -3.3928205e-16) triclinic box = (0.074258035 0.042427773 0.10808042) to (5.8757823 3.5569562 6.8873442) with tilt (6.6080514e-15 -1.4860907e-07 -3.3928205e-16) triclinic box = (0.074258035 0.042427773 0.10808042) to (5.8757823 3.5569562 6.8873442) with tilt (6.6097105e-15 -1.4860907e-07 -3.3928205e-16) triclinic box = (0.074258035 0.042427773 0.10808042) to (5.8757823 3.5569562 6.8873442) with tilt (6.6097105e-15 -1.4864638e-07 -3.3928205e-16) triclinic box = (0.074258035 0.042427773 0.10808042) to (5.8757823 3.5569562 6.8873442) with tilt (6.6097105e-15 -1.4864638e-07 -3.3936724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376235e-05 estimated relative force accuracy = 1.762282e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.023201661 -4.6772323 13095.805 11573.593 16652.807 -3.3246811e-09 -0.010457461 2.3682574e-09 -4.6772323 13095.805 11573.593 16652.807 -3.3246811e-09 -0.010457461 2.3682574e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074276674 0.042427773 0.10808042) to (5.8772572 3.5569562 6.8873442) with tilt (6.6097105e-15 -1.4864638e-07 -3.3936724e-16) triclinic box = (0.074276674 0.042438422 0.10808042) to (5.8772572 3.557849 6.8873442) with tilt (6.6097105e-15 -1.4864638e-07 -3.3936724e-16) triclinic box = (0.074276674 0.042438422 0.10810755) to (5.8772572 3.557849 6.8890729) with tilt (6.6097105e-15 -1.4864638e-07 -3.3936724e-16) triclinic box = (0.074276674 0.042438422 0.10810755) to (5.8772572 3.557849 6.8890729) with tilt (6.6113695e-15 -1.4864638e-07 -3.3936724e-16) triclinic box = (0.074276674 0.042438422 0.10810755) to (5.8772572 3.557849 6.8890729) with tilt (6.6113695e-15 -1.486837e-07 -3.3936724e-16) triclinic box = (0.074276674 0.042438422 0.10810755) to (5.8772572 3.557849 6.8890729) with tilt (6.6113695e-15 -1.486837e-07 -3.3945242e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369759e-05 estimated relative force accuracy = 1.7618323e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.021863911 -4.677262 12257.569 10699.752 15725.144 -1.1442845e-09 0.012656615 8.0111665e-09 -4.677262 12257.569 10699.752 15725.144 -1.1442845e-09 0.012656615 8.0111665e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074295313 0.042438422 0.10810755) to (5.878732 3.557849 6.8890729) with tilt (6.6113695e-15 -1.486837e-07 -3.3945242e-16) triclinic box = (0.074295313 0.042449072 0.10810755) to (5.878732 3.5587418 6.8890729) with tilt (6.6113695e-15 -1.486837e-07 -3.3945242e-16) triclinic box = (0.074295313 0.042449072 0.10813468) to (5.878732 3.5587418 6.8908017) with tilt (6.6113695e-15 -1.486837e-07 -3.3945242e-16) triclinic box = (0.074295313 0.042449072 0.10813468) to (5.878732 3.5587418 6.8908017) with tilt (6.6130286e-15 -1.486837e-07 -3.3945242e-16) triclinic box = (0.074295313 0.042449072 0.10813468) to (5.878732 3.5587418 6.8908017) with tilt (6.6130286e-15 -1.4872101e-07 -3.3945242e-16) triclinic box = (0.074295313 0.042449072 0.10813468) to (5.878732 3.5587418 6.8908017) with tilt (6.6130286e-15 -1.4872101e-07 -3.395376e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917519 estimated absolute RMS force accuracy = 2.5363289e-05 estimated relative force accuracy = 1.7613829e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.020530621 -4.6772894 11424.573 9826.5787 14796.978 4.0114909e-09 0.065690548 9.3325954e-09 -4.6772894 11424.573 9826.5787 14796.978 4.0114909e-09 0.065690548 9.3325954e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074313952 0.042449072 0.10813468) to (5.8802069 3.5587418 6.8908017) with tilt (6.6130286e-15 -1.4872101e-07 -3.395376e-16) triclinic box = (0.074313952 0.042459721 0.10813468) to (5.8802069 3.5596346 6.8908017) with tilt (6.6130286e-15 -1.4872101e-07 -3.395376e-16) triclinic box = (0.074313952 0.042459721 0.10816181) to (5.8802069 3.5596346 6.8925304) with tilt (6.6130286e-15 -1.4872101e-07 -3.395376e-16) triclinic box = (0.074313952 0.042459721 0.10816181) to (5.8802069 3.5596346 6.8925304) with tilt (6.6146877e-15 -1.4872101e-07 -3.395376e-16) triclinic box = (0.074313952 0.042459721 0.10816181) to (5.8802069 3.5596346 6.8925304) with tilt (6.6146877e-15 -1.4875832e-07 -3.395376e-16) triclinic box = (0.074313952 0.042459721 0.10816181) to (5.8802069 3.5596346 6.8925304) with tilt (6.6146877e-15 -1.4875832e-07 -3.3962278e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356823e-05 estimated relative force accuracy = 1.7609339e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.019202685 -4.6773258 10588.652 8959.6961 13863.641 -9.6517261e-09 -0.039416991 1.8695606e-09 -4.6773258 10588.652 8959.6961 13863.641 -9.6517261e-09 -0.039416991 1.8695606e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92624 ave 92624 max 92624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92624 Ave neighs/atom = 3859.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074332591 0.042459721 0.10816181) to (5.8816817 3.5596346 6.8925304) with tilt (6.6146877e-15 -1.4875832e-07 -3.3962278e-16) triclinic box = (0.074332591 0.042470371 0.10816181) to (5.8816817 3.5605274 6.8925304) with tilt (6.6146877e-15 -1.4875832e-07 -3.3962278e-16) triclinic box = (0.074332591 0.042470371 0.10818894) to (5.8816817 3.5605274 6.8942592) with tilt (6.6146877e-15 -1.4875832e-07 -3.3962278e-16) triclinic box = (0.074332591 0.042470371 0.10818894) to (5.8816817 3.5605274 6.8942592) with tilt (6.6163467e-15 -1.4875832e-07 -3.3962278e-16) triclinic box = (0.074332591 0.042470371 0.10818894) to (5.8816817 3.5605274 6.8942592) with tilt (6.6163467e-15 -1.4879563e-07 -3.3962278e-16) triclinic box = (0.074332591 0.042470371 0.10818894) to (5.8816817 3.5605274 6.8942592) with tilt (6.6163467e-15 -1.4879563e-07 -3.3970797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350362e-05 estimated relative force accuracy = 1.7604852e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.017864037 -4.6773498 9763.5807 8092.7087 12944.843 1.2809903e-08 -0.070844379 9.40704e-09 -4.6773498 9763.5807 8092.7087 12944.843 1.2809903e-08 -0.070844379 9.40704e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07435123 0.042470371 0.10818894) to (5.8831566 3.5605274 6.8942592) with tilt (6.6163467e-15 -1.4879563e-07 -3.3970797e-16) triclinic box = (0.07435123 0.04248102 0.10818894) to (5.8831566 3.5614202 6.8942592) with tilt (6.6163467e-15 -1.4879563e-07 -3.3970797e-16) triclinic box = (0.07435123 0.04248102 0.10821607) to (5.8831566 3.5614202 6.8959879) with tilt (6.6163467e-15 -1.4879563e-07 -3.3970797e-16) triclinic box = (0.07435123 0.04248102 0.10821607) to (5.8831566 3.5614202 6.8959879) with tilt (6.6180058e-15 -1.4879563e-07 -3.3970797e-16) triclinic box = (0.07435123 0.04248102 0.10821607) to (5.8831566 3.5614202 6.8959879) with tilt (6.6180058e-15 -1.4883294e-07 -3.3970797e-16) triclinic box = (0.07435123 0.04248102 0.10821607) to (5.8831566 3.5614202 6.8959879) with tilt (6.6180058e-15 -1.4883294e-07 -3.3979315e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343906e-05 estimated relative force accuracy = 1.7600369e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.016525823 -4.6773824 8933.3338 7225.492 12024.037 -5.5907666e-09 0.061849307 -6.2745488e-09 -4.6773824 8933.3338 7225.492 12024.037 -5.5907666e-09 0.061849307 -6.2745488e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074369869 0.04248102 0.10821607) to (5.8846314 3.5614202 6.8959879) with tilt (6.6180058e-15 -1.4883294e-07 -3.3979315e-16) triclinic box = (0.074369869 0.04249167 0.10821607) to (5.8846314 3.562313 6.8959879) with tilt (6.6180058e-15 -1.4883294e-07 -3.3979315e-16) triclinic box = (0.074369869 0.04249167 0.1082432) to (5.8846314 3.562313 6.8977167) with tilt (6.6180058e-15 -1.4883294e-07 -3.3979315e-16) triclinic box = (0.074369869 0.04249167 0.1082432) to (5.8846314 3.562313 6.8977167) with tilt (6.6196648e-15 -1.4883294e-07 -3.3979315e-16) triclinic box = (0.074369869 0.04249167 0.1082432) to (5.8846314 3.562313 6.8977167) with tilt (6.6196648e-15 -1.4887025e-07 -3.3979315e-16) triclinic box = (0.074369869 0.04249167 0.1082432) to (5.8846314 3.562313 6.8977167) with tilt (6.6196648e-15 -1.4887025e-07 -3.3987833e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916524 estimated absolute RMS force accuracy = 2.5337455e-05 estimated relative force accuracy = 1.7595888e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.015202952 -4.6774039 8108.753 6369.5054 11105.261 -3.1649312e-09 -0.078081365 -3.624871e-09 -4.6774039 8108.753 6369.5054 11105.261 -3.1649312e-09 -0.078081365 -3.624871e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074388508 0.04249167 0.1082432) to (5.8861062 3.562313 6.8977167) with tilt (6.6196648e-15 -1.4887025e-07 -3.3987833e-16) triclinic box = (0.074388508 0.042502319 0.1082432) to (5.8861062 3.5632058 6.8977167) with tilt (6.6196648e-15 -1.4887025e-07 -3.3987833e-16) triclinic box = (0.074388508 0.042502319 0.10827032) to (5.8861062 3.5632058 6.8994454) with tilt (6.6196648e-15 -1.4887025e-07 -3.3987833e-16) triclinic box = (0.074388508 0.042502319 0.10827032) to (5.8861062 3.5632058 6.8994454) with tilt (6.6213239e-15 -1.4887025e-07 -3.3987833e-16) triclinic box = (0.074388508 0.042502319 0.10827032) to (5.8861062 3.5632058 6.8994454) with tilt (6.6213239e-15 -1.4890756e-07 -3.3987833e-16) triclinic box = (0.074388508 0.042502319 0.10827032) to (5.8861062 3.5632058 6.8994454) with tilt (6.6213239e-15 -1.4890756e-07 -3.3996351e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331008e-05 estimated relative force accuracy = 1.7591412e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.013870654 -4.6774159 7291.8099 5515.3903 10193.762 -3.2254076e-09 0.08202699 5.849184e-09 -4.6774159 7291.8099 5515.3903 10193.762 -3.2254076e-09 0.08202699 5.849184e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074407147 0.042502319 0.10827032) to (5.8875811 3.5632058 6.8994454) with tilt (6.6213239e-15 -1.4890756e-07 -3.3996351e-16) triclinic box = (0.074407147 0.042512969 0.10827032) to (5.8875811 3.5640987 6.8994454) with tilt (6.6213239e-15 -1.4890756e-07 -3.3996351e-16) triclinic box = (0.074407147 0.042512969 0.10829745) to (5.8875811 3.5640987 6.9011742) with tilt (6.6213239e-15 -1.4890756e-07 -3.3996351e-16) triclinic box = (0.074407147 0.042512969 0.10829745) to (5.8875811 3.5640987 6.9011742) with tilt (6.622983e-15 -1.4890756e-07 -3.3996351e-16) triclinic box = (0.074407147 0.042512969 0.10829745) to (5.8875811 3.5640987 6.9011742) with tilt (6.622983e-15 -1.4894487e-07 -3.3996351e-16) triclinic box = (0.074407147 0.042512969 0.10829745) to (5.8875811 3.5640987 6.9011742) with tilt (6.622983e-15 -1.4894487e-07 -3.400487e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916028 estimated absolute RMS force accuracy = 2.5324567e-05 estimated relative force accuracy = 1.7586938e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.01253544 -4.6774455 6474.0251 4657.9725 9285.6396 5.7176877e-09 -0.058603748 5.939955e-09 -4.6774455 6474.0251 4657.9725 9285.6396 5.7176877e-09 -0.058603748 5.939955e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074425786 0.042512969 0.10829745) to (5.8890559 3.5640987 6.9011742) with tilt (6.622983e-15 -1.4894487e-07 -3.400487e-16) triclinic box = (0.074425786 0.042523619 0.10829745) to (5.8890559 3.5649915 6.9011742) with tilt (6.622983e-15 -1.4894487e-07 -3.400487e-16) triclinic box = (0.074425786 0.042523619 0.10832458) to (5.8890559 3.5649915 6.9029029) with tilt (6.622983e-15 -1.4894487e-07 -3.400487e-16) triclinic box = (0.074425786 0.042523619 0.10832458) to (5.8890559 3.5649915 6.9029029) with tilt (6.624642e-15 -1.4894487e-07 -3.400487e-16) triclinic box = (0.074425786 0.042523619 0.10832458) to (5.8890559 3.5649915 6.9029029) with tilt (6.624642e-15 -1.4898218e-07 -3.400487e-16) triclinic box = (0.074425786 0.042523619 0.10832458) to (5.8890559 3.5649915 6.9029029) with tilt (6.624642e-15 -1.4898218e-07 -3.4013388e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915779 estimated absolute RMS force accuracy = 2.531813e-05 estimated relative force accuracy = 1.7582468e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.011206934 -4.6774599 5656.2934 3808.3239 8373.6021 -1.8207573e-09 0.053959935 6.4569328e-09 -4.6774599 5656.2934 3808.3239 8373.6021 -1.8207573e-09 0.053959935 6.4569328e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92332 ave 92332 max 92332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92332 Ave neighs/atom = 3847.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074444425 0.042523619 0.10832458) to (5.8905308 3.5649915 6.9029029) with tilt (6.624642e-15 -1.4898218e-07 -3.4013388e-16) triclinic box = (0.074444425 0.042534268 0.10832458) to (5.8905308 3.5658843 6.9029029) with tilt (6.624642e-15 -1.4898218e-07 -3.4013388e-16) triclinic box = (0.074444425 0.042534268 0.10835171) to (5.8905308 3.5658843 6.9046317) with tilt (6.624642e-15 -1.4898218e-07 -3.4013388e-16) triclinic box = (0.074444425 0.042534268 0.10835171) to (5.8905308 3.5658843 6.9046317) with tilt (6.6263011e-15 -1.4898218e-07 -3.4013388e-16) triclinic box = (0.074444425 0.042534268 0.10835171) to (5.8905308 3.5658843 6.9046317) with tilt (6.6263011e-15 -1.4901949e-07 -3.4013388e-16) triclinic box = (0.074444425 0.042534268 0.10835171) to (5.8905308 3.5658843 6.9046317) with tilt (6.6263011e-15 -1.4901949e-07 -3.4021906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311698e-05 estimated relative force accuracy = 1.7578001e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0098847225 -4.677473 4848.0507 2961.112 7470.5532 -2.9829987e-09 -0.016970408 1.4647755e-09 -4.677473 4848.0507 2961.112 7470.5532 -2.9829987e-09 -0.016970408 1.4647755e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074463064 0.042534268 0.10835171) to (5.8920056 3.5658843 6.9046317) with tilt (6.6263011e-15 -1.4901949e-07 -3.4021906e-16) triclinic box = (0.074463064 0.042544918 0.10835171) to (5.8920056 3.5667771 6.9046317) with tilt (6.6263011e-15 -1.4901949e-07 -3.4021906e-16) triclinic box = (0.074463064 0.042544918 0.10837884) to (5.8920056 3.5667771 6.9063604) with tilt (6.6263011e-15 -1.4901949e-07 -3.4021906e-16) triclinic box = (0.074463064 0.042544918 0.10837884) to (5.8920056 3.5667771 6.9063604) with tilt (6.6279602e-15 -1.4901949e-07 -3.4021906e-16) triclinic box = (0.074463064 0.042544918 0.10837884) to (5.8920056 3.5667771 6.9063604) with tilt (6.6279602e-15 -1.490568e-07 -3.4021906e-16) triclinic box = (0.074463064 0.042544918 0.10837884) to (5.8920056 3.5667771 6.9063604) with tilt (6.6279602e-15 -1.490568e-07 -3.4030424e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305271e-05 estimated relative force accuracy = 1.7573538e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.008553719 -4.6774881 4037.7195 2113.6753 6570.3462 -9.0696035e-10 0.23760445 -5.0292045e-09 -4.6774881 4037.7195 2113.6753 6570.3462 -9.0696035e-10 0.23760445 -5.0292045e-09 Loop time of 6.31e-07 on 1 procs for 0 steps with 24 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074481704 0.042544918 0.10837884) to (5.8934805 3.5667771 6.9063604) with tilt (6.6279602e-15 -1.490568e-07 -3.4030424e-16) triclinic box = (0.074481704 0.042555567 0.10837884) to (5.8934805 3.5676699 6.9063604) with tilt (6.6279602e-15 -1.490568e-07 -3.4030424e-16) triclinic box = (0.074481704 0.042555567 0.10840597) to (5.8934805 3.5676699 6.9080892) with tilt (6.6279602e-15 -1.490568e-07 -3.4030424e-16) triclinic box = (0.074481704 0.042555567 0.10840597) to (5.8934805 3.5676699 6.9080892) with tilt (6.6296192e-15 -1.490568e-07 -3.4030424e-16) triclinic box = (0.074481704 0.042555567 0.10840597) to (5.8934805 3.5676699 6.9080892) with tilt (6.6296192e-15 -1.4909412e-07 -3.4030424e-16) triclinic box = (0.074481704 0.042555567 0.10840597) to (5.8934805 3.5676699 6.9080892) with tilt (6.6296192e-15 -1.4909412e-07 -3.4038943e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298848e-05 estimated relative force accuracy = 1.7569078e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0072574134 -4.6774868 3233.4607 1274.1797 5671.5007 3.9243799e-09 0.1115395 -1.5812359e-09 -4.6774868 3233.4607 1274.1797 5671.5007 3.9243799e-09 0.1115395 -1.5812359e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074500343 0.042555567 0.10840597) to (5.8949553 3.5676699 6.9080892) with tilt (6.6296192e-15 -1.4909412e-07 -3.4038943e-16) triclinic box = (0.074500343 0.042566217 0.10840597) to (5.8949553 3.5685627 6.9080892) with tilt (6.6296192e-15 -1.4909412e-07 -3.4038943e-16) triclinic box = (0.074500343 0.042566217 0.1084331) to (5.8949553 3.5685627 6.9098179) with tilt (6.6296192e-15 -1.4909412e-07 -3.4038943e-16) triclinic box = (0.074500343 0.042566217 0.1084331) to (5.8949553 3.5685627 6.9098179) with tilt (6.6312783e-15 -1.4909412e-07 -3.4038943e-16) triclinic box = (0.074500343 0.042566217 0.1084331) to (5.8949553 3.5685627 6.9098179) with tilt (6.6312783e-15 -1.4913143e-07 -3.4038943e-16) triclinic box = (0.074500343 0.042566217 0.1084331) to (5.8949553 3.5685627 6.9098179) with tilt (6.6312783e-15 -1.4913143e-07 -3.4047461e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292431e-05 estimated relative force accuracy = 1.7564621e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0061462838 -4.6775072 2427.5561 434.66535 4772.6077 -4.4698358e-10 0.16652905 7.9843648e-09 -4.6775072 2427.5561 434.66535 4772.6077 -4.4698358e-10 0.16652905 7.9843648e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074518982 0.042566217 0.1084331) to (5.8964302 3.5685627 6.9098179) with tilt (6.6312783e-15 -1.4913143e-07 -3.4047461e-16) triclinic box = (0.074518982 0.042576866 0.1084331) to (5.8964302 3.5694555 6.9098179) with tilt (6.6312783e-15 -1.4913143e-07 -3.4047461e-16) triclinic box = (0.074518982 0.042576866 0.10846022) to (5.8964302 3.5694555 6.9115467) with tilt (6.6312783e-15 -1.4913143e-07 -3.4047461e-16) triclinic box = (0.074518982 0.042576866 0.10846022) to (5.8964302 3.5694555 6.9115467) with tilt (6.6329374e-15 -1.4913143e-07 -3.4047461e-16) triclinic box = (0.074518982 0.042576866 0.10846022) to (5.8964302 3.5694555 6.9115467) with tilt (6.6329374e-15 -1.4916874e-07 -3.4047461e-16) triclinic box = (0.074518982 0.042576866 0.10846022) to (5.8964302 3.5694555 6.9115467) with tilt (6.6329374e-15 -1.4916874e-07 -3.4055979e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.5286018e-05 estimated relative force accuracy = 1.7560168e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0050459851 -4.6775078 1628.819 -401.08068 3886.4122 -2.8494977e-09 -0.078588909 5.0075796e-09 -4.6775078 1628.819 -401.08068 3886.4122 -2.8494977e-09 -0.078588909 5.0075796e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92004 ave 92004 max 92004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92004 Ave neighs/atom = 3833.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074537621 0.042576866 0.10846022) to (5.897905 3.5694555 6.9115467) with tilt (6.6329374e-15 -1.4916874e-07 -3.4055979e-16) triclinic box = (0.074537621 0.042587516 0.10846022) to (5.897905 3.5703483 6.9115467) with tilt (6.6329374e-15 -1.4916874e-07 -3.4055979e-16) triclinic box = (0.074537621 0.042587516 0.10848735) to (5.897905 3.5703483 6.9132754) with tilt (6.6329374e-15 -1.4916874e-07 -3.4055979e-16) triclinic box = (0.074537621 0.042587516 0.10848735) to (5.897905 3.5703483 6.9132754) with tilt (6.6345964e-15 -1.4916874e-07 -3.4055979e-16) triclinic box = (0.074537621 0.042587516 0.10848735) to (5.897905 3.5703483 6.9132754) with tilt (6.6345964e-15 -1.4920605e-07 -3.4055979e-16) triclinic box = (0.074537621 0.042587516 0.10848735) to (5.897905 3.5703483 6.9132754) with tilt (6.6345964e-15 -1.4920605e-07 -3.4064497e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.527961e-05 estimated relative force accuracy = 1.7555718e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0039581156 -4.677507 833.25491 -1234.8603 2994.9476 -6.0370104e-09 -0.05645084 2.1526131e-09 -4.677507 833.25491 -1234.8603 2994.9476 -6.0370104e-09 -0.05645084 2.1526131e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07455626 0.042587516 0.10848735) to (5.8993798 3.5703483 6.9132754) with tilt (6.6345964e-15 -1.4920605e-07 -3.4064497e-16) triclinic box = (0.07455626 0.042598165 0.10848735) to (5.8993798 3.5712411 6.9132754) with tilt (6.6345964e-15 -1.4920605e-07 -3.4064497e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6345964e-15 -1.4920605e-07 -3.4064497e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4920605e-07 -3.4064497e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4064497e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0028579452 -4.6775206 34.72404 -2065.1092 2106.3247 -5.8535444e-09 0.21663495 -1.5245275e-09 -4.6775206 34.72404 -2065.1092 2106.3247 -5.8535444e-09 0.21663495 -1.5245275e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074574899 0.042598165 0.10851448) to (5.9008547 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074574899 0.042608815 0.10851448) to (5.9008547 3.5721339 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074574899 0.042608815 0.10854161) to (5.9008547 3.5721339 6.9167329) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074574899 0.042608815 0.10854161) to (5.9008547 3.5721339 6.9167329) with tilt (6.6379145e-15 -1.4924336e-07 -3.4073016e-16) triclinic box = (0.074574899 0.042608815 0.10854161) to (5.9008547 3.5721339 6.9167329) with tilt (6.6379145e-15 -1.4928067e-07 -3.4073016e-16) triclinic box = (0.074574899 0.042608815 0.10854161) to (5.9008547 3.5721339 6.9167329) with tilt (6.6379145e-15 -1.4928067e-07 -3.4081534e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.5266808e-05 estimated relative force accuracy = 1.7546827e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0019406776 -4.6775125 -755.87778 -2893.1396 1227.3986 4.6119842e-09 -0.0053575077 1.2864719e-09 -4.6775125 -755.87778 -2893.1396 1227.3986 4.6119842e-09 -0.0053575077 1.2864719e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074593538 0.042608815 0.10854161) to (5.9023295 3.5721339 6.9167329) with tilt (6.6379145e-15 -1.4928067e-07 -3.4081534e-16) triclinic box = (0.074593538 0.042619464 0.10854161) to (5.9023295 3.5730268 6.9167329) with tilt (6.6379145e-15 -1.4928067e-07 -3.4081534e-16) triclinic box = (0.074593538 0.042619464 0.10856874) to (5.9023295 3.5730268 6.9184617) with tilt (6.6379145e-15 -1.4928067e-07 -3.4081534e-16) triclinic box = (0.074593538 0.042619464 0.10856874) to (5.9023295 3.5730268 6.9184617) with tilt (6.6395736e-15 -1.4928067e-07 -3.4081534e-16) triclinic box = (0.074593538 0.042619464 0.10856874) to (5.9023295 3.5730268 6.9184617) with tilt (6.6395736e-15 -1.4931798e-07 -3.4081534e-16) triclinic box = (0.074593538 0.042619464 0.10856874) to (5.9023295 3.5730268 6.9184617) with tilt (6.6395736e-15 -1.4931798e-07 -3.4090052e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913548 estimated absolute RMS force accuracy = 2.5260415e-05 estimated relative force accuracy = 1.7542387e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0018641969 -4.6774993 -1542.7122 -3714.9479 350.30332 3.3498006e-09 -0.18398194 2.085632e-09 -4.6774993 -1542.7122 -3714.9479 350.30332 3.3498006e-09 -0.18398194 2.085632e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074612177 0.042619464 0.10856874) to (5.9038044 3.5730268 6.9184617) with tilt (6.6395736e-15 -1.4931798e-07 -3.4090052e-16) triclinic box = (0.074612177 0.042630114 0.10856874) to (5.9038044 3.5739196 6.9184617) with tilt (6.6395736e-15 -1.4931798e-07 -3.4090052e-16) triclinic box = (0.074612177 0.042630114 0.10859587) to (5.9038044 3.5739196 6.9201904) with tilt (6.6395736e-15 -1.4931798e-07 -3.4090052e-16) triclinic box = (0.074612177 0.042630114 0.10859587) to (5.9038044 3.5739196 6.9201904) with tilt (6.6412327e-15 -1.4931798e-07 -3.4090052e-16) triclinic box = (0.074612177 0.042630114 0.10859587) to (5.9038044 3.5739196 6.9201904) with tilt (6.6412327e-15 -1.4935529e-07 -3.4090052e-16) triclinic box = (0.074612177 0.042630114 0.10859587) to (5.9038044 3.5739196 6.9201904) with tilt (6.6412327e-15 -1.4935529e-07 -3.409857e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254026e-05 estimated relative force accuracy = 1.753795e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.002057402 -4.6775175 -2334.3245 -4538.4278 -533.93586 -1.2638365e-08 0.038479189 2.1112605e-09 -4.6775175 -2334.3245 -4538.4278 -533.93586 -1.2638365e-08 0.038479189 2.1112605e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074630816 0.042630114 0.10859587) to (5.9052792 3.5739196 6.9201904) with tilt (6.6412327e-15 -1.4935529e-07 -3.409857e-16) triclinic box = (0.074630816 0.042640763 0.10859587) to (5.9052792 3.5748124 6.9201904) with tilt (6.6412327e-15 -1.4935529e-07 -3.409857e-16) triclinic box = (0.074630816 0.042640763 0.108623) to (5.9052792 3.5748124 6.9219192) with tilt (6.6412327e-15 -1.4935529e-07 -3.409857e-16) triclinic box = (0.074630816 0.042640763 0.108623) to (5.9052792 3.5748124 6.9219192) with tilt (6.6428917e-15 -1.4935529e-07 -3.409857e-16) triclinic box = (0.074630816 0.042640763 0.108623) to (5.9052792 3.5748124 6.9219192) with tilt (6.6428917e-15 -1.493926e-07 -3.409857e-16) triclinic box = (0.074630816 0.042640763 0.108623) to (5.9052792 3.5748124 6.9219192) with tilt (6.6428917e-15 -1.493926e-07 -3.4107089e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247642e-05 estimated relative force accuracy = 1.7533517e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.003384006 -4.677486 -3111.1334 -5356.3683 -1399.2197 2.5432765e-09 0.092707312 1.6702185e-09 -4.677486 -3111.1334 -5356.3683 -1399.2197 2.5432765e-09 0.092707312 1.6702185e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074649455 0.042640763 0.108623) to (5.9067541 3.5748124 6.9219192) with tilt (6.6428917e-15 -1.493926e-07 -3.4107089e-16) triclinic box = (0.074649455 0.042651413 0.108623) to (5.9067541 3.5757052 6.9219192) with tilt (6.6428917e-15 -1.493926e-07 -3.4107089e-16) triclinic box = (0.074649455 0.042651413 0.10865013) to (5.9067541 3.5757052 6.9236479) with tilt (6.6428917e-15 -1.493926e-07 -3.4107089e-16) triclinic box = (0.074649455 0.042651413 0.10865013) to (5.9067541 3.5757052 6.9236479) with tilt (6.6445508e-15 -1.493926e-07 -3.4107089e-16) triclinic box = (0.074649455 0.042651413 0.10865013) to (5.9067541 3.5757052 6.9236479) with tilt (6.6445508e-15 -1.4942991e-07 -3.4107089e-16) triclinic box = (0.074649455 0.042651413 0.10865013) to (5.9067541 3.5757052 6.9236479) with tilt (6.6445508e-15 -1.4942991e-07 -3.4115607e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912805 estimated absolute RMS force accuracy = 2.5241262e-05 estimated relative force accuracy = 1.7529087e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0047007577 -4.6774874 -3895.1565 -6172.7716 -2271.6114 -4.038729e-09 0.10777801 3.569078e-09 -4.6774874 -3895.1565 -6172.7716 -2271.6114 -4.038729e-09 0.10777801 3.569078e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074668094 0.042651413 0.10865013) to (5.9082289 3.5757052 6.9236479) with tilt (6.6445508e-15 -1.4942991e-07 -3.4115607e-16) triclinic box = (0.074668094 0.042662063 0.10865013) to (5.9082289 3.576598 6.9236479) with tilt (6.6445508e-15 -1.4942991e-07 -3.4115607e-16) triclinic box = (0.074668094 0.042662063 0.10867725) to (5.9082289 3.576598 6.9253767) with tilt (6.6445508e-15 -1.4942991e-07 -3.4115607e-16) triclinic box = (0.074668094 0.042662063 0.10867725) to (5.9082289 3.576598 6.9253767) with tilt (6.6462099e-15 -1.4942991e-07 -3.4115607e-16) triclinic box = (0.074668094 0.042662063 0.10867725) to (5.9082289 3.576598 6.9253767) with tilt (6.6462099e-15 -1.4946722e-07 -3.4115607e-16) triclinic box = (0.074668094 0.042662063 0.10867725) to (5.9082289 3.576598 6.9253767) with tilt (6.6462099e-15 -1.4946722e-07 -3.4124125e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234888e-05 estimated relative force accuracy = 1.752466e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0060175788 -4.6774745 -4675.0783 -6982.5192 -3139.0178 -4.302049e-09 -0.04605403 3.0769918e-10 -4.6774745 -4675.0783 -6982.5192 -3139.0178 -4.302049e-09 -0.04605403 3.0769918e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074686733 0.042662063 0.10867725) to (5.9097038 3.576598 6.9253767) with tilt (6.6462099e-15 -1.4946722e-07 -3.4124125e-16) triclinic box = (0.074686733 0.042672712 0.10867725) to (5.9097038 3.5774908 6.9253767) with tilt (6.6462099e-15 -1.4946722e-07 -3.4124125e-16) triclinic box = (0.074686733 0.042672712 0.10870438) to (5.9097038 3.5774908 6.9271054) with tilt (6.6462099e-15 -1.4946722e-07 -3.4124125e-16) triclinic box = (0.074686733 0.042672712 0.10870438) to (5.9097038 3.5774908 6.9271054) with tilt (6.6478689e-15 -1.4946722e-07 -3.4124125e-16) triclinic box = (0.074686733 0.042672712 0.10870438) to (5.9097038 3.5774908 6.9271054) with tilt (6.6478689e-15 -1.4950453e-07 -3.4124125e-16) triclinic box = (0.074686733 0.042672712 0.10870438) to (5.9097038 3.5774908 6.9271054) with tilt (6.6478689e-15 -1.4950453e-07 -3.4132643e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891231 estimated absolute RMS force accuracy = 2.5228518e-05 estimated relative force accuracy = 1.7520236e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0073456721 -4.6774514 -5445.4439 -7792.0156 -4004.9775 7.4785465e-09 0.23306709 -8.2923909e-10 -4.6774514 -5445.4439 -7792.0156 -4004.9775 7.4785465e-09 0.23306709 -8.2923909e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074705372 0.042672712 0.10870438) to (5.9111786 3.5774908 6.9271054) with tilt (6.6478689e-15 -1.4950453e-07 -3.4132643e-16) triclinic box = (0.074705372 0.042683362 0.10870438) to (5.9111786 3.5783836 6.9271054) with tilt (6.6478689e-15 -1.4950453e-07 -3.4132643e-16) triclinic box = (0.074705372 0.042683362 0.10873151) to (5.9111786 3.5783836 6.9288342) with tilt (6.6478689e-15 -1.4950453e-07 -3.4132643e-16) triclinic box = (0.074705372 0.042683362 0.10873151) to (5.9111786 3.5783836 6.9288342) with tilt (6.649528e-15 -1.4950453e-07 -3.4132643e-16) triclinic box = (0.074705372 0.042683362 0.10873151) to (5.9111786 3.5783836 6.9288342) with tilt (6.649528e-15 -1.4954185e-07 -3.4132643e-16) triclinic box = (0.074705372 0.042683362 0.10873151) to (5.9111786 3.5783836 6.9288342) with tilt (6.649528e-15 -1.4954185e-07 -3.4141162e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222153e-05 estimated relative force accuracy = 1.7515816e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0086683719 -4.6774372 -6220.2876 -8600.4421 -4859.8701 1.1424044e-08 0.060353546 1.3952191e-09 -4.6774372 -6220.2876 -8600.4421 -4859.8701 1.1424044e-08 0.060353546 1.3952191e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074724011 0.042683362 0.10873151) to (5.9126535 3.5783836 6.9288342) with tilt (6.649528e-15 -1.4954185e-07 -3.4141162e-16) triclinic box = (0.074724011 0.042694011 0.10873151) to (5.9126535 3.5792764 6.9288342) with tilt (6.649528e-15 -1.4954185e-07 -3.4141162e-16) triclinic box = (0.074724011 0.042694011 0.10875864) to (5.9126535 3.5792764 6.9305629) with tilt (6.649528e-15 -1.4954185e-07 -3.4141162e-16) triclinic box = (0.074724011 0.042694011 0.10875864) to (5.9126535 3.5792764 6.9305629) with tilt (6.6511871e-15 -1.4954185e-07 -3.4141162e-16) triclinic box = (0.074724011 0.042694011 0.10875864) to (5.9126535 3.5792764 6.9305629) with tilt (6.6511871e-15 -1.4957916e-07 -3.4141162e-16) triclinic box = (0.074724011 0.042694011 0.10875864) to (5.9126535 3.5792764 6.9305629) with tilt (6.6511871e-15 -1.4957916e-07 -3.414968e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215793e-05 estimated relative force accuracy = 1.7511399e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.0099793922 -4.6774168 -6989.0294 -9402.9182 -5721.005 -1.6467278e-09 0.1083143 -6.5292807e-10 -4.6774168 -6989.0294 -9402.9182 -5721.005 -1.6467278e-09 0.1083143 -6.5292807e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07474265 0.042694011 0.10875864) to (5.9141283 3.5792764 6.9305629) with tilt (6.6511871e-15 -1.4957916e-07 -3.414968e-16) triclinic box = (0.07474265 0.042704661 0.10875864) to (5.9141283 3.5801692 6.9305629) with tilt (6.6511871e-15 -1.4957916e-07 -3.414968e-16) triclinic box = (0.07474265 0.042704661 0.10878577) to (5.9141283 3.5801692 6.9322917) with tilt (6.6511871e-15 -1.4957916e-07 -3.414968e-16) triclinic box = (0.07474265 0.042704661 0.10878577) to (5.9141283 3.5801692 6.9322917) with tilt (6.6528461e-15 -1.4957916e-07 -3.414968e-16) triclinic box = (0.07474265 0.042704661 0.10878577) to (5.9141283 3.5801692 6.9322917) with tilt (6.6528461e-15 -1.4961647e-07 -3.414968e-16) triclinic box = (0.07474265 0.042704661 0.10878577) to (5.9141283 3.5801692 6.9322917) with tilt (6.6528461e-15 -1.4961647e-07 -3.4158198e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911568 estimated absolute RMS force accuracy = 2.5209437e-05 estimated relative force accuracy = 1.7506985e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.011302733 -4.6773949 -7754.4726 -10201.794 -6577.223 3.7939119e-09 0.062255687 5.3445347e-09 -4.6773949 -7754.4726 -10201.794 -6577.223 3.7939119e-09 0.062255687 5.3445347e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91060 ave 91060 max 91060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91060 Ave neighs/atom = 3794.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074761289 0.042704661 0.10878577) to (5.9156031 3.5801692 6.9322917) with tilt (6.6528461e-15 -1.4961647e-07 -3.4158198e-16) triclinic box = (0.074761289 0.04271531 0.10878577) to (5.9156031 3.581062 6.9322917) with tilt (6.6528461e-15 -1.4961647e-07 -3.4158198e-16) triclinic box = (0.074761289 0.04271531 0.1088129) to (5.9156031 3.581062 6.9340204) with tilt (6.6528461e-15 -1.4961647e-07 -3.4158198e-16) triclinic box = (0.074761289 0.04271531 0.1088129) to (5.9156031 3.581062 6.9340204) with tilt (6.6545052e-15 -1.4961647e-07 -3.4158198e-16) triclinic box = (0.074761289 0.04271531 0.1088129) to (5.9156031 3.581062 6.9340204) with tilt (6.6545052e-15 -1.4965378e-07 -3.4158198e-16) triclinic box = (0.074761289 0.04271531 0.1088129) to (5.9156031 3.581062 6.9340204) with tilt (6.6545052e-15 -1.4965378e-07 -3.4166716e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911321 estimated absolute RMS force accuracy = 2.5203086e-05 estimated relative force accuracy = 1.7502575e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.012627327 -4.677371 -8518.6816 -11001.421 -7423.5537 -6.9495323e-09 -0.038319988 -4.2432849e-09 -4.677371 -8518.6816 -11001.421 -7423.5537 -6.9495323e-09 -0.038319988 -4.2432849e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074779929 0.04271531 0.1088129) to (5.917078 3.581062 6.9340204) with tilt (6.6545052e-15 -1.4965378e-07 -3.4166716e-16) triclinic box = (0.074779929 0.04272596 0.1088129) to (5.917078 3.5819549 6.9340204) with tilt (6.6545052e-15 -1.4965378e-07 -3.4166716e-16) triclinic box = (0.074779929 0.04272596 0.10884003) to (5.917078 3.5819549 6.9357492) with tilt (6.6545052e-15 -1.4965378e-07 -3.4166716e-16) triclinic box = (0.074779929 0.04272596 0.10884003) to (5.917078 3.5819549 6.9357492) with tilt (6.6561642e-15 -1.4965378e-07 -3.4166716e-16) triclinic box = (0.074779929 0.04272596 0.10884003) to (5.917078 3.5819549 6.9357492) with tilt (6.6561642e-15 -1.4969109e-07 -3.4166716e-16) triclinic box = (0.074779929 0.04272596 0.10884003) to (5.917078 3.5819549 6.9357492) with tilt (6.6561642e-15 -1.4969109e-07 -3.4175235e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.519674e-05 estimated relative force accuracy = 1.7498167e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.013937893 -4.6773425 -9279.4361 -11797.096 -8275.3992 -3.6165981e-09 -0.033410121 3.4258697e-09 -4.6773425 -9279.4361 -11797.096 -8275.3992 -3.6165981e-09 -0.033410121 3.4258697e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074798568 0.04272596 0.10884003) to (5.9185528 3.5819549 6.9357492) with tilt (6.6561642e-15 -1.4969109e-07 -3.4175235e-16) triclinic box = (0.074798568 0.042736609 0.10884003) to (5.9185528 3.5828477 6.9357492) with tilt (6.6561642e-15 -1.4969109e-07 -3.4175235e-16) triclinic box = (0.074798568 0.042736609 0.10886715) to (5.9185528 3.5828477 6.9374779) with tilt (6.6561642e-15 -1.4969109e-07 -3.4175235e-16) triclinic box = (0.074798568 0.042736609 0.10886715) to (5.9185528 3.5828477 6.9374779) with tilt (6.6578233e-15 -1.4969109e-07 -3.4175235e-16) triclinic box = (0.074798568 0.042736609 0.10886715) to (5.9185528 3.5828477 6.9374779) with tilt (6.6578233e-15 -1.497284e-07 -3.4175235e-16) triclinic box = (0.074798568 0.042736609 0.10886715) to (5.9185528 3.5828477 6.9374779) with tilt (6.6578233e-15 -1.497284e-07 -3.4183753e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.5190399e-05 estimated relative force accuracy = 1.7493764e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.015256258 -4.6773213 -10039.444 -12589.854 -9120.9294 5.3512611e-09 -0.072136399 1.0247294e-09 -4.6773213 -10039.444 -12589.854 -9120.9294 5.3512611e-09 -0.072136399 1.0247294e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90788 ave 90788 max 90788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90788 Ave neighs/atom = 3782.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074817207 0.042736609 0.10886715) to (5.9200277 3.5828477 6.9374779) with tilt (6.6578233e-15 -1.497284e-07 -3.4183753e-16) triclinic box = (0.074817207 0.042747259 0.10886715) to (5.9200277 3.5837405 6.9374779) with tilt (6.6578233e-15 -1.497284e-07 -3.4183753e-16) triclinic box = (0.074817207 0.042747259 0.10889428) to (5.9200277 3.5837405 6.9392067) with tilt (6.6578233e-15 -1.497284e-07 -3.4183753e-16) triclinic box = (0.074817207 0.042747259 0.10889428) to (5.9200277 3.5837405 6.9392067) with tilt (6.6594824e-15 -1.497284e-07 -3.4183753e-16) triclinic box = (0.074817207 0.042747259 0.10889428) to (5.9200277 3.5837405 6.9392067) with tilt (6.6594824e-15 -1.4976571e-07 -3.4183753e-16) triclinic box = (0.074817207 0.042747259 0.10889428) to (5.9200277 3.5837405 6.9392067) with tilt (6.6594824e-15 -1.4976571e-07 -3.4192271e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184062e-05 estimated relative force accuracy = 1.7489363e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.016567292 -4.677293 -10792.965 -13379.998 -9963.4903 -7.1176184e-09 -0.14254356 6.4638454e-09 -4.677293 -10792.965 -13379.998 -9963.4903 -7.1176184e-09 -0.14254356 6.4638454e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074835846 0.042747259 0.10889428) to (5.9215025 3.5837405 6.9392067) with tilt (6.6594824e-15 -1.4976571e-07 -3.4192271e-16) triclinic box = (0.074835846 0.042757908 0.10889428) to (5.9215025 3.5846333 6.9392067) with tilt (6.6594824e-15 -1.4976571e-07 -3.4192271e-16) triclinic box = (0.074835846 0.042757908 0.10892141) to (5.9215025 3.5846333 6.9409355) with tilt (6.6594824e-15 -1.4976571e-07 -3.4192271e-16) triclinic box = (0.074835846 0.042757908 0.10892141) to (5.9215025 3.5846333 6.9409355) with tilt (6.6611414e-15 -1.4976571e-07 -3.4192271e-16) triclinic box = (0.074835846 0.042757908 0.10892141) to (5.9215025 3.5846333 6.9409355) with tilt (6.6611414e-15 -1.4980302e-07 -3.4192271e-16) triclinic box = (0.074835846 0.042757908 0.10892141) to (5.9215025 3.5846333 6.9409355) with tilt (6.6611414e-15 -1.4980302e-07 -3.4200789e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.517773e-05 estimated relative force accuracy = 1.7484966e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.01789114 -4.6772375 -11544.261 -14162.599 -10802.966 -7.1441205e-09 -0.1398638 -3.1199988e-09 -4.6772375 -11544.261 -14162.599 -10802.966 -7.1441205e-09 -0.1398638 -3.1199988e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074854485 0.042757908 0.10892141) to (5.9229774 3.5846333 6.9409355) with tilt (6.6611414e-15 -1.4980302e-07 -3.4200789e-16) triclinic box = (0.074854485 0.042768558 0.10892141) to (5.9229774 3.5855261 6.9409355) with tilt (6.6611414e-15 -1.4980302e-07 -3.4200789e-16) triclinic box = (0.074854485 0.042768558 0.10894854) to (5.9229774 3.5855261 6.9426642) with tilt (6.6611414e-15 -1.4980302e-07 -3.4200789e-16) triclinic box = (0.074854485 0.042768558 0.10894854) to (5.9229774 3.5855261 6.9426642) with tilt (6.6628005e-15 -1.4980302e-07 -3.4200789e-16) triclinic box = (0.074854485 0.042768558 0.10894854) to (5.9229774 3.5855261 6.9426642) with tilt (6.6628005e-15 -1.4984033e-07 -3.4200789e-16) triclinic box = (0.074854485 0.042768558 0.10894854) to (5.9229774 3.5855261 6.9426642) with tilt (6.6628005e-15 -1.4984033e-07 -3.4209308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171403e-05 estimated relative force accuracy = 1.7480572e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.019199796 -4.677233 -12299.031 -14951.583 -11641.655 5.8607509e-09 0.14536525 -1.4922451e-09 -4.677233 -12299.031 -14951.583 -11641.655 5.8607509e-09 0.14536525 -1.4922451e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074873124 0.042768558 0.10894854) to (5.9244522 3.5855261 6.9426642) with tilt (6.6628005e-15 -1.4984033e-07 -3.4209308e-16) triclinic box = (0.074873124 0.042779208 0.10894854) to (5.9244522 3.5864189 6.9426642) with tilt (6.6628005e-15 -1.4984033e-07 -3.4209308e-16) triclinic box = (0.074873124 0.042779208 0.10897567) to (5.9244522 3.5864189 6.944393) with tilt (6.6628005e-15 -1.4984033e-07 -3.4209308e-16) triclinic box = (0.074873124 0.042779208 0.10897567) to (5.9244522 3.5864189 6.944393) with tilt (6.6644596e-15 -1.4984033e-07 -3.4209308e-16) triclinic box = (0.074873124 0.042779208 0.10897567) to (5.9244522 3.5864189 6.944393) with tilt (6.6644596e-15 -1.4987764e-07 -3.4209308e-16) triclinic box = (0.074873124 0.042779208 0.10897567) to (5.9244522 3.5864189 6.944393) with tilt (6.6644596e-15 -1.4987764e-07 -3.4217826e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909838 estimated absolute RMS force accuracy = 2.516508e-05 estimated relative force accuracy = 1.7476181e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.020507949 -4.6771888 -13044.604 -15732.733 -12474.87 -1.0046144e-08 -0.077550363 6.0458532e-10 -4.6771888 -13044.604 -15732.733 -12474.87 -1.0046144e-08 -0.077550363 6.0458532e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074891763 0.042779208 0.10897567) to (5.9259271 3.5864189 6.944393) with tilt (6.6644596e-15 -1.4987764e-07 -3.4217826e-16) triclinic box = (0.074891763 0.042789857 0.10897567) to (5.9259271 3.5873117 6.944393) with tilt (6.6644596e-15 -1.4987764e-07 -3.4217826e-16) triclinic box = (0.074891763 0.042789857 0.1090028) to (5.9259271 3.5873117 6.9461217) with tilt (6.6644596e-15 -1.4987764e-07 -3.4217826e-16) triclinic box = (0.074891763 0.042789857 0.1090028) to (5.9259271 3.5873117 6.9461217) with tilt (6.6661186e-15 -1.4987764e-07 -3.4217826e-16) triclinic box = (0.074891763 0.042789857 0.1090028) to (5.9259271 3.5873117 6.9461217) with tilt (6.6661186e-15 -1.4991495e-07 -3.4217826e-16) triclinic box = (0.074891763 0.042789857 0.1090028) to (5.9259271 3.5873117 6.9461217) with tilt (6.6661186e-15 -1.4991495e-07 -3.4226344e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909592 estimated absolute RMS force accuracy = 2.5158762e-05 estimated relative force accuracy = 1.7471793e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.021827543 -4.677136 -13787.42 -16506.533 -13307.383 -1.0801396e-08 -0.057136964 3.5160039e-09 -4.677136 -13787.42 -16506.533 -13307.383 -1.0801396e-08 -0.057136964 3.5160039e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074910402 0.042789857 0.1090028) to (5.9274019 3.5873117 6.9461217) with tilt (6.6661186e-15 -1.4991495e-07 -3.4226344e-16) triclinic box = (0.074910402 0.042800507 0.1090028) to (5.9274019 3.5882045 6.9461217) with tilt (6.6661186e-15 -1.4991495e-07 -3.4226344e-16) triclinic box = (0.074910402 0.042800507 0.10902993) to (5.9274019 3.5882045 6.9478505) with tilt (6.6661186e-15 -1.4991495e-07 -3.4226344e-16) triclinic box = (0.074910402 0.042800507 0.10902993) to (5.9274019 3.5882045 6.9478505) with tilt (6.6677777e-15 -1.4991495e-07 -3.4226344e-16) triclinic box = (0.074910402 0.042800507 0.10902993) to (5.9274019 3.5882045 6.9478505) with tilt (6.6677777e-15 -1.4995226e-07 -3.4226344e-16) triclinic box = (0.074910402 0.042800507 0.10902993) to (5.9274019 3.5882045 6.9478505) with tilt (6.6677777e-15 -1.4995226e-07 -3.4234862e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152449e-05 estimated relative force accuracy = 1.7467409e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.023144956 -4.6771065 -14530.39 -17285.155 -14132.811 2.4284818e-09 -0.048821005 1.914655e-09 -4.6771065 -14530.39 -17285.155 -14132.811 2.4284818e-09 -0.048821005 1.914655e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074929041 0.042800507 0.10902993) to (5.9288767 3.5882045 6.9478505) with tilt (6.6677777e-15 -1.4995226e-07 -3.4234862e-16) triclinic box = (0.074929041 0.042811156 0.10902993) to (5.9288767 3.5890973 6.9478505) with tilt (6.6677777e-15 -1.4995226e-07 -3.4234862e-16) triclinic box = (0.074929041 0.042811156 0.10905705) to (5.9288767 3.5890973 6.9495792) with tilt (6.6677777e-15 -1.4995226e-07 -3.4234862e-16) triclinic box = (0.074929041 0.042811156 0.10905705) to (5.9288767 3.5890973 6.9495792) with tilt (6.6694368e-15 -1.4995226e-07 -3.4234862e-16) triclinic box = (0.074929041 0.042811156 0.10905705) to (5.9288767 3.5890973 6.9495792) with tilt (6.6694368e-15 -1.4998958e-07 -3.4234862e-16) triclinic box = (0.074929041 0.042811156 0.10905705) to (5.9288767 3.5890973 6.9495792) with tilt (6.6694368e-15 -1.4998958e-07 -3.4243381e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146141e-05 estimated relative force accuracy = 1.7463028e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 643 0.024453685 -4.677056 -15269.257 -18057.596 -14956.518 2.5901976e-09 0.015869437 6.8930682e-09 -4.677056 -15269.257 -18057.596 -14956.518 2.5901976e-09 0.015869437 6.8930682e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 25.313189008804378943 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07455626 0.042811156 0.10905705) to (5.8993798 3.5890973 6.9495792) with tilt (6.6694368e-15 -1.4998958e-07 -3.4243381e-16) triclinic box = (0.07455626 0.042598165 0.10905705) to (5.8993798 3.5712411 6.9495792) with tilt (6.6694368e-15 -1.4998958e-07 -3.4243381e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6694368e-15 -1.4998958e-07 -3.4243381e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4998958e-07 -3.4243381e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4243381e-16) triclinic box = (0.07455626 0.042598165 0.10851448) to (5.8993798 3.5712411 6.9150042) with tilt (6.6362555e-15 -1.4924336e-07 -3.4073016e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273207e-05 estimated relative force accuracy = 1.7551271e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6775206 34.72404 -2065.1092 2106.3247 -7.8060609e-09 0.21663494 -3.7676262e-10 -4.6775206 34.72404 -2065.1092 2106.3247 -7.8060609e-09 0.21663494 -3.7676262e-10 645 0 -4.6775209 31.246057 -2033.5157 2070.4194 -8.2505e-09 0.13109466 2.9903657e-09 -4.6775209 31.246057 -2033.5157 2070.4194 -8.2505e-09 0.13109466 2.9903657e-09 Loop time of 0.0373622 on 1 procs for 2 steps with 24 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 = -4.67752060764297 -4.67752091863863 -4.67752091863863 Force two-norm initial, final = 0.25758762 0.2534146 Force max component initial, final = 0.18391987 0.18078033 Final line search alpha, max atom move = 4.3215432e-06 7.8125e-07 Iterations, force evaluations = 2 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033526 | 0.033526 | 0.033526 | 0.0 | 89.73 Bond | 5.651e-06 | 5.651e-06 | 5.651e-06 | 0.0 | 0.02 Kspace | 5.317e-05 | 5.317e-05 | 5.317e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001728 | 0.001728 | 0.001728 | 0.0 | 4.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.424e-06 | 2.424e-06 | 2.424e-06 | 0.0 | 0.01 Other | | 0.002047 | | | 5.48 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273199e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 645 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) = 20.64 | 20.64 | 20.64 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 645 0.0029972815 -4.6775209 31.246031 -2033.5157 2070.4193 -4.308388e-09 0.13109471 7.2622323e-09 -4.6775209 31.246031 -2033.5157 2070.4193 -4.308388e-09 0.13109471 7.2622323e-09 658 0.0028142339 -4.6775196 29.250504 -2041.1979 2074.2708 -6.0223807e-10 -0.043446106 -1.0229332e-08 -4.6775196 29.250504 -2041.1979 2074.2708 -6.0223807e-10 -0.043446106 -1.0229332e-08 Loop time of 0.0435793 on 1 procs for 13 steps with 24 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 = -4.67752091864121 -4.67752029211141 -4.67751964893894 Force two-norm initial, final = 0.010423328 0.0099227944 Force max component initial, final = 0.0029972815 0.0028142339 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04124 | 0.04124 | 0.04124 | 0.0 | 94.63 Bond | 4.609e-06 | 4.609e-06 | 4.609e-06 | 0.0 | 0.01 Kspace | 6.1486e-05 | 6.1486e-05 | 6.1486e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020966 | 0.0020966 | 0.0020966 | 0.0 | 4.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001767 | | | 0.41 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (0.074182284 0.04264141 0.1084294) to (5.8698841 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074182284 0.042428203 0.1084294) to (5.8698841 3.5533419 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074182284 0.042428203 0.10788725) to (5.8698841 3.5533419 6.8805138) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074182284 0.042428203 0.10788725) to (5.8698841 3.5533419 6.8805138) with tilt (5.7166778e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074182284 0.042428203 0.10788725) to (5.8698841 3.5533419 6.8805138) with tilt (5.7166778e-15 -1.3574425e-07 -3.489105e-16) triclinic box = (0.074182284 0.042428203 0.10788725) to (5.8698841 3.5533419 6.8805138) with tilt (5.7166778e-15 -1.3574425e-07 -3.4716595e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919011 estimated absolute RMS force accuracy = 2.5402177e-05 estimated relative force accuracy = 1.7640836e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.028437222 -4.6770442 16477.791 15131.496 20392.287 -8.0999421e-09 0.048654554 7.9091195e-09 -4.6770442 16477.791 15131.496 20392.287 -8.0999421e-09 0.048654554 7.9091195e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074200923 0.042428203 0.10788725) to (5.871359 3.5533419 6.8805138) with tilt (5.7166778e-15 -1.3574425e-07 -3.4716595e-16) triclinic box = (0.074200923 0.042438864 0.10788725) to (5.871359 3.5542347 6.8805138) with tilt (5.7166778e-15 -1.3574425e-07 -3.4716595e-16) triclinic box = (0.074200923 0.042438864 0.10791436) to (5.871359 3.5542347 6.8822426) with tilt (5.7166778e-15 -1.3574425e-07 -3.4716595e-16) triclinic box = (0.074200923 0.042438864 0.10791436) to (5.871359 3.5542347 6.8822426) with tilt (5.7181142e-15 -1.3574425e-07 -3.4716595e-16) triclinic box = (0.074200923 0.042438864 0.10791436) to (5.871359 3.5542347 6.8822426) with tilt (5.7181142e-15 -1.3577835e-07 -3.4716595e-16) triclinic box = (0.074200923 0.042438864 0.10791436) to (5.871359 3.5542347 6.8822426) with tilt (5.7181142e-15 -1.3577835e-07 -3.4725318e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918762 estimated absolute RMS force accuracy = 2.5395682e-05 estimated relative force accuracy = 1.7636325e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.027095483 -4.6771106 15624.03 14240.214 19439.805 1.854835e-09 0.069221732 1.1218791e-09 -4.6771106 15624.03 14240.214 19439.805 1.854835e-09 0.069221732 1.1218791e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074219562 0.042438864 0.10791436) to (5.8728338 3.5542347 6.8822426) with tilt (5.7181142e-15 -1.3577835e-07 -3.4725318e-16) triclinic box = (0.074219562 0.042449524 0.10791436) to (5.8728338 3.5551275 6.8822426) with tilt (5.7181142e-15 -1.3577835e-07 -3.4725318e-16) triclinic box = (0.074219562 0.042449524 0.10794147) to (5.8728338 3.5551275 6.8839714) with tilt (5.7181142e-15 -1.3577835e-07 -3.4725318e-16) triclinic box = (0.074219562 0.042449524 0.10794147) to (5.8728338 3.5551275 6.8839714) with tilt (5.7195505e-15 -1.3577835e-07 -3.4725318e-16) triclinic box = (0.074219562 0.042449524 0.10794147) to (5.8728338 3.5551275 6.8839714) with tilt (5.7195505e-15 -1.3581246e-07 -3.4725318e-16) triclinic box = (0.074219562 0.042449524 0.10794147) to (5.8728338 3.5551275 6.8839714) with tilt (5.7195505e-15 -1.3581246e-07 -3.473404e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918513 estimated absolute RMS force accuracy = 2.5389192e-05 estimated relative force accuracy = 1.7631818e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.02576237 -4.6771478 14774.631 13357.188 18499.561 -1.0860197e-08 -0.046694252 5.5402165e-09 -4.6771478 14774.631 13357.188 18499.561 -1.0860197e-08 -0.046694252 5.5402165e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92964 ave 92964 max 92964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92964 Ave neighs/atom = 3873.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0742382 0.042449524 0.10794147) to (5.8743087 3.5551275 6.8839714) with tilt (5.7195505e-15 -1.3581246e-07 -3.473404e-16) triclinic box = (0.0742382 0.042460184 0.10794147) to (5.8743087 3.5560203 6.8839714) with tilt (5.7195505e-15 -1.3581246e-07 -3.473404e-16) triclinic box = (0.0742382 0.042460184 0.10796858) to (5.8743087 3.5560203 6.8857001) with tilt (5.7195505e-15 -1.3581246e-07 -3.473404e-16) triclinic box = (0.0742382 0.042460184 0.10796858) to (5.8743087 3.5560203 6.8857001) with tilt (5.7209869e-15 -1.3581246e-07 -3.473404e-16) triclinic box = (0.0742382 0.042460184 0.10796858) to (5.8743087 3.5560203 6.8857001) with tilt (5.7209869e-15 -1.3584657e-07 -3.473404e-16) triclinic box = (0.0742382 0.042460184 0.10796858) to (5.8743087 3.5560203 6.8857001) with tilt (5.7209869e-15 -1.3584657e-07 -3.4742763e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918264 estimated absolute RMS force accuracy = 2.5382707e-05 estimated relative force accuracy = 1.7627315e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.024431209 -4.6771777 13936.442 12477.612 17565.538 -3.9370541e-09 -0.24954122 1.3477441e-10 -4.6771777 13936.442 12477.612 17565.538 -3.9370541e-09 -0.24954122 1.3477441e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92868 ave 92868 max 92868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92868 Ave neighs/atom = 3869.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074256839 0.042460184 0.10796858) to (5.8757835 3.5560203 6.8857001) with tilt (5.7209869e-15 -1.3584657e-07 -3.4742763e-16) triclinic box = (0.074256839 0.042470845 0.10796858) to (5.8757835 3.5569131 6.8857001) with tilt (5.7209869e-15 -1.3584657e-07 -3.4742763e-16) triclinic box = (0.074256839 0.042470845 0.10799568) to (5.8757835 3.5569131 6.8874289) with tilt (5.7209869e-15 -1.3584657e-07 -3.4742763e-16) triclinic box = (0.074256839 0.042470845 0.10799568) to (5.8757835 3.5569131 6.8874289) with tilt (5.7224232e-15 -1.3584657e-07 -3.4742763e-16) triclinic box = (0.074256839 0.042470845 0.10799568) to (5.8757835 3.5569131 6.8874289) with tilt (5.7224232e-15 -1.3588067e-07 -3.4742763e-16) triclinic box = (0.074256839 0.042470845 0.10799568) to (5.8757835 3.5569131 6.8874289) with tilt (5.7224232e-15 -1.3588067e-07 -3.4751486e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376227e-05 estimated relative force accuracy = 1.7622814e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.02308886 -4.6772336 13089.834 11597.496 16618.688 -7.1556989e-09 0.13040903 -4.9246407e-10 -4.6772336 13089.834 11597.496 16618.688 -7.1556989e-09 0.13040903 -4.9246407e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074275478 0.042470845 0.10799568) to (5.8772584 3.5569131 6.8874289) with tilt (5.7224232e-15 -1.3588067e-07 -3.4751486e-16) triclinic box = (0.074275478 0.042481505 0.10799568) to (5.8772584 3.5578059 6.8874289) with tilt (5.7224232e-15 -1.3588067e-07 -3.4751486e-16) triclinic box = (0.074275478 0.042481505 0.10802279) to (5.8772584 3.5578059 6.8891577) with tilt (5.7224232e-15 -1.3588067e-07 -3.4751486e-16) triclinic box = (0.074275478 0.042481505 0.10802279) to (5.8772584 3.5578059 6.8891577) with tilt (5.7238596e-15 -1.3588067e-07 -3.4751486e-16) triclinic box = (0.074275478 0.042481505 0.10802279) to (5.8772584 3.5578059 6.8891577) with tilt (5.7238596e-15 -1.3591478e-07 -3.4751486e-16) triclinic box = (0.074275478 0.042481505 0.10802279) to (5.8772584 3.5578059 6.8891577) with tilt (5.7238596e-15 -1.3591478e-07 -3.4760209e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369752e-05 estimated relative force accuracy = 1.7618317e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.021751469 -4.6772599 12252.133 10724.523 15693.325 2.9537976e-09 -0.099770289 2.763944e-09 -4.6772599 12252.133 10724.523 15693.325 2.9537976e-09 -0.099770289 2.763944e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074294117 0.042481505 0.10802279) to (5.8787332 3.5578059 6.8891577) with tilt (5.7238596e-15 -1.3591478e-07 -3.4760209e-16) triclinic box = (0.074294117 0.042492165 0.10802279) to (5.8787332 3.5586987 6.8891577) with tilt (5.7238596e-15 -1.3591478e-07 -3.4760209e-16) triclinic box = (0.074294117 0.042492165 0.1080499) to (5.8787332 3.5586987 6.8908865) with tilt (5.7238596e-15 -1.3591478e-07 -3.4760209e-16) triclinic box = (0.074294117 0.042492165 0.1080499) to (5.8787332 3.5586987 6.8908865) with tilt (5.7252959e-15 -1.3591478e-07 -3.4760209e-16) triclinic box = (0.074294117 0.042492165 0.1080499) to (5.8787332 3.5586987 6.8908865) with tilt (5.7252959e-15 -1.3594889e-07 -3.4760209e-16) triclinic box = (0.074294117 0.042492165 0.1080499) to (5.8787332 3.5586987 6.8908865) with tilt (5.7252959e-15 -1.3594889e-07 -3.4768931e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917518 estimated absolute RMS force accuracy = 2.5363281e-05 estimated relative force accuracy = 1.7613824e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.020418786 -4.6772917 11418.468 9849.8243 14763.129 3.8115546e-09 0.089932975 -3.2806273e-09 -4.6772917 11418.468 9849.8243 14763.129 3.8115546e-09 0.089932975 -3.2806273e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074312755 0.042492165 0.1080499) to (5.8802081 3.5586987 6.8908865) with tilt (5.7252959e-15 -1.3594889e-07 -3.4768931e-16) triclinic box = (0.074312755 0.042502826 0.1080499) to (5.8802081 3.5595915 6.8908865) with tilt (5.7252959e-15 -1.3594889e-07 -3.4768931e-16) triclinic box = (0.074312755 0.042502826 0.10807701) to (5.8802081 3.5595915 6.8926152) with tilt (5.7252959e-15 -1.3594889e-07 -3.4768931e-16) triclinic box = (0.074312755 0.042502826 0.10807701) to (5.8802081 3.5595915 6.8926152) with tilt (5.7267323e-15 -1.3594889e-07 -3.4768931e-16) triclinic box = (0.074312755 0.042502826 0.10807701) to (5.8802081 3.5595915 6.8926152) with tilt (5.7267323e-15 -1.3598299e-07 -3.4768931e-16) triclinic box = (0.074312755 0.042502826 0.10807701) to (5.8802081 3.5595915 6.8926152) with tilt (5.7267323e-15 -1.3598299e-07 -3.4777654e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356815e-05 estimated relative force accuracy = 1.7609334e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.019089048 -4.6773293 10582.648 8982.7372 13830.579 -1.3009968e-09 -0.077828803 6.4809935e-11 -4.6773293 10582.648 8982.7372 13830.579 -1.3009968e-09 -0.077828803 6.4809935e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 3859.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074331394 0.042502826 0.10807701) to (5.8816829 3.5595915 6.8926152) with tilt (5.7267323e-15 -1.3598299e-07 -3.4777654e-16) triclinic box = (0.074331394 0.042513486 0.10807701) to (5.8816829 3.5604843 6.8926152) with tilt (5.7267323e-15 -1.3598299e-07 -3.4777654e-16) triclinic box = (0.074331394 0.042513486 0.10810411) to (5.8816829 3.5604843 6.894344) with tilt (5.7267323e-15 -1.3598299e-07 -3.4777654e-16) triclinic box = (0.074331394 0.042513486 0.10810411) to (5.8816829 3.5604843 6.894344) with tilt (5.7281686e-15 -1.3598299e-07 -3.4777654e-16) triclinic box = (0.074331394 0.042513486 0.10810411) to (5.8816829 3.5604843 6.894344) with tilt (5.7281686e-15 -1.360171e-07 -3.4777654e-16) triclinic box = (0.074331394 0.042513486 0.10810411) to (5.8816829 3.5604843 6.894344) with tilt (5.7281686e-15 -1.360171e-07 -3.4786377e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350354e-05 estimated relative force accuracy = 1.7604847e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.017750977 -4.6773496 9757.8794 8116.8788 12911.993 -1.1182183e-09 -0.019407831 4.9045044e-09 -4.6773496 9757.8794 8116.8788 12911.993 -1.1182183e-09 -0.019407831 4.9045044e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074350033 0.042513486 0.10810411) to (5.8831577 3.5604843 6.894344) with tilt (5.7281686e-15 -1.360171e-07 -3.4786377e-16) triclinic box = (0.074350033 0.042524146 0.10810411) to (5.8831577 3.5613771 6.894344) with tilt (5.7281686e-15 -1.360171e-07 -3.4786377e-16) triclinic box = (0.074350033 0.042524146 0.10813122) to (5.8831577 3.5613771 6.8960728) with tilt (5.7281686e-15 -1.360171e-07 -3.4786377e-16) triclinic box = (0.074350033 0.042524146 0.10813122) to (5.8831577 3.5613771 6.8960728) with tilt (5.729605e-15 -1.360171e-07 -3.4786377e-16) triclinic box = (0.074350033 0.042524146 0.10813122) to (5.8831577 3.5613771 6.8960728) with tilt (5.729605e-15 -1.3605121e-07 -3.4786377e-16) triclinic box = (0.074350033 0.042524146 0.10813122) to (5.8831577 3.5613771 6.8960728) with tilt (5.729605e-15 -1.3605121e-07 -3.47951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916773 estimated absolute RMS force accuracy = 2.5343898e-05 estimated relative force accuracy = 1.7600363e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.016415431 -4.6773847 8927.2803 7249.1494 11991.421 6.6608495e-10 -0.115926 3.955477e-09 -4.6773847 8927.2803 7249.1494 11991.421 6.6608495e-10 -0.115926 3.955477e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074368672 0.042524146 0.10813122) to (5.8846326 3.5613771 6.8960728) with tilt (5.729605e-15 -1.3605121e-07 -3.47951e-16) triclinic box = (0.074368672 0.042534807 0.10813122) to (5.8846326 3.5622699 6.8960728) with tilt (5.729605e-15 -1.3605121e-07 -3.47951e-16) triclinic box = (0.074368672 0.042534807 0.10815833) to (5.8846326 3.5622699 6.8978015) with tilt (5.729605e-15 -1.3605121e-07 -3.47951e-16) triclinic box = (0.074368672 0.042534807 0.10815833) to (5.8846326 3.5622699 6.8978015) with tilt (5.7310413e-15 -1.3605121e-07 -3.47951e-16) triclinic box = (0.074368672 0.042534807 0.10815833) to (5.8846326 3.5622699 6.8978015) with tilt (5.7310413e-15 -1.3608531e-07 -3.47951e-16) triclinic box = (0.074368672 0.042534807 0.10815833) to (5.8846326 3.5622699 6.8978015) with tilt (5.7310413e-15 -1.3608531e-07 -3.4803822e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916524 estimated absolute RMS force accuracy = 2.5337447e-05 estimated relative force accuracy = 1.7595883e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.015091727 -4.6774058 8103.1354 6393.0126 11072.048 1.3214033e-09 -0.029439452 6.4128953e-10 -4.6774058 8103.1354 6393.0126 11072.048 1.3214033e-09 -0.029439452 6.4128953e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074387311 0.042534807 0.10815833) to (5.8861074 3.5622699 6.8978015) with tilt (5.7310413e-15 -1.3608531e-07 -3.4803822e-16) triclinic box = (0.074387311 0.042545467 0.10815833) to (5.8861074 3.5631627 6.8978015) with tilt (5.7310413e-15 -1.3608531e-07 -3.4803822e-16) triclinic box = (0.074387311 0.042545467 0.10818543) to (5.8861074 3.5631627 6.8995303) with tilt (5.7310413e-15 -1.3608531e-07 -3.4803822e-16) triclinic box = (0.074387311 0.042545467 0.10818543) to (5.8861074 3.5631627 6.8995303) with tilt (5.7324777e-15 -1.3608531e-07 -3.4803822e-16) triclinic box = (0.074387311 0.042545467 0.10818543) to (5.8861074 3.5631627 6.8995303) with tilt (5.7324777e-15 -1.3611942e-07 -3.4803822e-16) triclinic box = (0.074387311 0.042545467 0.10818543) to (5.8861074 3.5631627 6.8995303) with tilt (5.7324777e-15 -1.3611942e-07 -3.4812545e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331001e-05 estimated relative force accuracy = 1.7591406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.013758811 -4.6774154 7286.1523 5539.5771 10160.776 -1.1423394e-09 0.061594142 1.5339178e-09 -4.6774154 7286.1523 5539.5771 10160.776 -1.1423394e-09 0.061594142 1.5339178e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 24 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074405949 0.042545467 0.10818543) to (5.8875823 3.5631627 6.8995303) with tilt (5.7324777e-15 -1.3611942e-07 -3.4812545e-16) triclinic box = (0.074405949 0.042556127 0.10818543) to (5.8875823 3.5640555 6.8995303) with tilt (5.7324777e-15 -1.3611942e-07 -3.4812545e-16) triclinic box = (0.074405949 0.042556127 0.10821254) to (5.8875823 3.5640555 6.9012591) with tilt (5.7324777e-15 -1.3611942e-07 -3.4812545e-16) triclinic box = (0.074405949 0.042556127 0.10821254) to (5.8875823 3.5640555 6.9012591) with tilt (5.733914e-15 -1.3611942e-07 -3.4812545e-16) triclinic box = (0.074405949 0.042556127 0.10821254) to (5.8875823 3.5640555 6.9012591) with tilt (5.733914e-15 -1.3615353e-07 -3.4812545e-16) triclinic box = (0.074405949 0.042556127 0.10821254) to (5.8875823 3.5640555 6.9012591) with tilt (5.733914e-15 -1.3615353e-07 -3.4821268e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916027 estimated absolute RMS force accuracy = 2.5324559e-05 estimated relative force accuracy = 1.7586933e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.012426178 -4.6774477 6467.9952 4680.9444 9252.4664 -5.8557629e-09 -0.053507995 9.4697218e-09 -4.6774477 6467.9952 4680.9444 9252.4664 -5.8557629e-09 -0.053507995 9.4697218e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 486.6% 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 | | 4.11e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074424588 0.042556127 0.10821254) to (5.8890571 3.5640555 6.9012591) with tilt (5.733914e-15 -1.3615353e-07 -3.4821268e-16) triclinic box = (0.074424588 0.042566788 0.10821254) to (5.8890571 3.5649483 6.9012591) with tilt (5.733914e-15 -1.3615353e-07 -3.4821268e-16) triclinic box = (0.074424588 0.042566788 0.10823965) to (5.8890571 3.5649483 6.9029879) with tilt (5.733914e-15 -1.3615353e-07 -3.4821268e-16) triclinic box = (0.074424588 0.042566788 0.10823965) to (5.8890571 3.5649483 6.9029879) with tilt (5.7353504e-15 -1.3615353e-07 -3.4821268e-16) triclinic box = (0.074424588 0.042566788 0.10823965) to (5.8890571 3.5649483 6.9029879) with tilt (5.7353504e-15 -1.3618763e-07 -3.4821268e-16) triclinic box = (0.074424588 0.042566788 0.10823965) to (5.8890571 3.5649483 6.9029879) with tilt (5.7353504e-15 -1.3618763e-07 -3.4829991e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915779 estimated absolute RMS force accuracy = 2.5318122e-05 estimated relative force accuracy = 1.7582463e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.011096377 -4.6774616 5650.5985 3832.1278 8339.7624 8.1857187e-09 -0.10803092 -1.078196e-09 -4.6774616 5650.5985 3832.1278 8339.7624 8.1857187e-09 -0.10803092 -1.078196e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074443227 0.042566788 0.10823965) to (5.890532 3.5649483 6.9029879) with tilt (5.7353504e-15 -1.3618763e-07 -3.4829991e-16) triclinic box = (0.074443227 0.042577448 0.10823965) to (5.890532 3.5658411 6.9029879) with tilt (5.7353504e-15 -1.3618763e-07 -3.4829991e-16) triclinic box = (0.074443227 0.042577448 0.10826676) to (5.890532 3.5658411 6.9047166) with tilt (5.7353504e-15 -1.3618763e-07 -3.4829991e-16) triclinic box = (0.074443227 0.042577448 0.10826676) to (5.890532 3.5658411 6.9047166) with tilt (5.7367867e-15 -1.3618763e-07 -3.4829991e-16) triclinic box = (0.074443227 0.042577448 0.10826676) to (5.890532 3.5658411 6.9047166) with tilt (5.7367867e-15 -1.3622174e-07 -3.4829991e-16) triclinic box = (0.074443227 0.042577448 0.10826676) to (5.890532 3.5658411 6.9047166) with tilt (5.7367867e-15 -1.3622174e-07 -3.4838714e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.531169e-05 estimated relative force accuracy = 1.7577996e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0097746411 -4.6774713 4842.3332 2985.5405 7438.3062 -4.0461172e-09 0.0588567 9.3103386e-09 -4.6774713 4842.3332 2985.5405 7438.3062 -4.0461172e-09 0.0588567 9.3103386e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074461866 0.042577448 0.10826676) to (5.8920068 3.5658411 6.9047166) with tilt (5.7367867e-15 -1.3622174e-07 -3.4838714e-16) triclinic box = (0.074461866 0.042588109 0.10826676) to (5.8920068 3.5667339 6.9047166) with tilt (5.7367867e-15 -1.3622174e-07 -3.4838714e-16) triclinic box = (0.074461866 0.042588109 0.10829386) to (5.8920068 3.5667339 6.9064454) with tilt (5.7367867e-15 -1.3622174e-07 -3.4838714e-16) triclinic box = (0.074461866 0.042588109 0.10829386) to (5.8920068 3.5667339 6.9064454) with tilt (5.7382231e-15 -1.3622174e-07 -3.4838714e-16) triclinic box = (0.074461866 0.042588109 0.10829386) to (5.8920068 3.5667339 6.9064454) with tilt (5.7382231e-15 -1.3625585e-07 -3.4838714e-16) triclinic box = (0.074461866 0.042588109 0.10829386) to (5.8920068 3.5667339 6.9064454) with tilt (5.7382231e-15 -1.3625585e-07 -3.4847436e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305263e-05 estimated relative force accuracy = 1.7573533e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0084427995 -4.6774863 4031.8071 2138.2803 6538.4635 1.2741715e-08 0.016961289 7.507047e-09 -4.6774863 4031.8071 2138.2803 6538.4635 1.2741715e-08 0.016961289 7.507047e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074480504 0.042588109 0.10829386) to (5.8934817 3.5667339 6.9064454) with tilt (5.7382231e-15 -1.3625585e-07 -3.4847436e-16) triclinic box = (0.074480504 0.042598769 0.10829386) to (5.8934817 3.5676267 6.9064454) with tilt (5.7382231e-15 -1.3625585e-07 -3.4847436e-16) triclinic box = (0.074480504 0.042598769 0.10832097) to (5.8934817 3.5676267 6.9081742) with tilt (5.7382231e-15 -1.3625585e-07 -3.4847436e-16) triclinic box = (0.074480504 0.042598769 0.10832097) to (5.8934817 3.5676267 6.9081742) with tilt (5.7396594e-15 -1.3625585e-07 -3.4847436e-16) triclinic box = (0.074480504 0.042598769 0.10832097) to (5.8934817 3.5676267 6.9081742) with tilt (5.7396594e-15 -1.3628995e-07 -3.4847436e-16) triclinic box = (0.074480504 0.042598769 0.10832097) to (5.8934817 3.5676267 6.9081742) with tilt (5.7396594e-15 -1.3628995e-07 -3.4856159e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.5298841e-05 estimated relative force accuracy = 1.7569073e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0072171196 -4.6774906 3227.3423 1296.5272 5638.759 8.6169964e-10 -0.15139757 6.5270129e-09 -4.6774906 3227.3423 1296.5272 5638.759 8.6169964e-10 -0.15139757 6.5270129e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074499143 0.042598769 0.10832097) to (5.8949565 3.5676267 6.9081742) with tilt (5.7396594e-15 -1.3628995e-07 -3.4856159e-16) triclinic box = (0.074499143 0.042609429 0.10832097) to (5.8949565 3.5685195 6.9081742) with tilt (5.7396594e-15 -1.3628995e-07 -3.4856159e-16) triclinic box = (0.074499143 0.042609429 0.10834808) to (5.8949565 3.5685195 6.9099029) with tilt (5.7396594e-15 -1.3628995e-07 -3.4856159e-16) triclinic box = (0.074499143 0.042609429 0.10834808) to (5.8949565 3.5685195 6.9099029) with tilt (5.7410958e-15 -1.3628995e-07 -3.4856159e-16) triclinic box = (0.074499143 0.042609429 0.10834808) to (5.8949565 3.5685195 6.9099029) with tilt (5.7410958e-15 -1.3632406e-07 -3.4856159e-16) triclinic box = (0.074499143 0.042609429 0.10834808) to (5.8949565 3.5685195 6.9099029) with tilt (5.7410958e-15 -1.3632406e-07 -3.4864882e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292423e-05 estimated relative force accuracy = 1.7564616e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0061068204 -4.6775072 2422.158 458.13608 4739.947 2.9109335e-09 0.12202094 2.2918052e-09 -4.6775072 2422.158 458.13608 4739.947 2.9109335e-09 0.12202094 2.2918052e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074517782 0.042609429 0.10834808) to (5.8964314 3.5685195 6.9099029) with tilt (5.7410958e-15 -1.3632406e-07 -3.4864882e-16) triclinic box = (0.074517782 0.04262009 0.10834808) to (5.8964314 3.5694123 6.9099029) with tilt (5.7410958e-15 -1.3632406e-07 -3.4864882e-16) triclinic box = (0.074517782 0.04262009 0.10837519) to (5.8964314 3.5694123 6.9116317) with tilt (5.7410958e-15 -1.3632406e-07 -3.4864882e-16) triclinic box = (0.074517782 0.04262009 0.10837519) to (5.8964314 3.5694123 6.9116317) with tilt (5.7425321e-15 -1.3632406e-07 -3.4864882e-16) triclinic box = (0.074517782 0.04262009 0.10837519) to (5.8964314 3.5694123 6.9116317) with tilt (5.7425321e-15 -1.3635817e-07 -3.4864882e-16) triclinic box = (0.074517782 0.04262009 0.10837519) to (5.8964314 3.5694123 6.9116317) with tilt (5.7425321e-15 -1.3635817e-07 -3.4873605e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.528601e-05 estimated relative force accuracy = 1.7560162e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0050027871 -4.6775069 1623.3428 -377.06186 3854.4372 6.004532e-09 -0.17699203 6.2374141e-09 -4.6775069 1623.3428 -377.06186 3854.4372 6.004532e-09 -0.17699203 6.2374141e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074536421 0.04262009 0.10837519) to (5.8979062 3.5694123 6.9116317) with tilt (5.7425321e-15 -1.3635817e-07 -3.4873605e-16) triclinic box = (0.074536421 0.04263075 0.10837519) to (5.8979062 3.5703051 6.9116317) with tilt (5.7425321e-15 -1.3635817e-07 -3.4873605e-16) triclinic box = (0.074536421 0.04263075 0.10840229) to (5.8979062 3.5703051 6.9133605) with tilt (5.7425321e-15 -1.3635817e-07 -3.4873605e-16) triclinic box = (0.074536421 0.04263075 0.10840229) to (5.8979062 3.5703051 6.9133605) with tilt (5.7439685e-15 -1.3635817e-07 -3.4873605e-16) triclinic box = (0.074536421 0.04263075 0.10840229) to (5.8979062 3.5703051 6.9133605) with tilt (5.7439685e-15 -1.3639227e-07 -3.4873605e-16) triclinic box = (0.074536421 0.04263075 0.10840229) to (5.8979062 3.5703051 6.9133605) with tilt (5.7439685e-15 -1.3639227e-07 -3.4882327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279602e-05 estimated relative force accuracy = 1.7555712e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0039204537 -4.6775103 827.30677 -1211.8066 2961.6808 -6.3896524e-09 0.14892089 1.6999913e-08 -4.6775103 827.30677 -1211.8066 2961.6808 -6.3896524e-09 0.14892089 1.6999913e-08 Loop time of 5.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074555059 0.04263075 0.10840229) to (5.899381 3.5703051 6.9133605) with tilt (5.7439685e-15 -1.3639227e-07 -3.4882327e-16) triclinic box = (0.074555059 0.04264141 0.10840229) to (5.899381 3.5711979 6.9133605) with tilt (5.7439685e-15 -1.3639227e-07 -3.4882327e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7439685e-15 -1.3639227e-07 -3.4882327e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3639227e-07 -3.4882327e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.4882327e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273199e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0028142387 -4.6775196 29.250504 -2041.1979 2074.2708 -1.3337761e-08 -0.043446268 -1.2088965e-08 -4.6775196 29.250504 -2041.1979 2074.2708 -1.3337761e-08 -0.043446268 -1.2088965e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074573698 0.04264141 0.1084294) to (5.9008559 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074573698 0.042652071 0.1084294) to (5.9008559 3.5720907 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074573698 0.042652071 0.10845651) to (5.9008559 3.5720907 6.916818) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074573698 0.042652071 0.10845651) to (5.9008559 3.5720907 6.916818) with tilt (5.7468412e-15 -1.3642638e-07 -3.489105e-16) triclinic box = (0.074573698 0.042652071 0.10845651) to (5.9008559 3.5720907 6.916818) with tilt (5.7468412e-15 -1.3646049e-07 -3.489105e-16) triclinic box = (0.074573698 0.042652071 0.10845651) to (5.9008559 3.5720907 6.916818) with tilt (5.7468412e-15 -1.3646049e-07 -3.4899773e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.5266801e-05 estimated relative force accuracy = 1.7546822e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0021160806 -4.6775117 -761.32068 -2869.2329 1195.7581 -6.6092277e-09 0.13434933 4.0704768e-09 -4.6775117 -761.32068 -2869.2329 1195.7581 -6.6092277e-09 0.13434933 4.0704768e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074592337 0.042652071 0.10845651) to (5.9023307 3.5720907 6.916818) with tilt (5.7468412e-15 -1.3646049e-07 -3.4899773e-16) triclinic box = (0.074592337 0.042662731 0.10845651) to (5.9023307 3.5729835 6.916818) with tilt (5.7468412e-15 -1.3646049e-07 -3.4899773e-16) triclinic box = (0.074592337 0.042662731 0.10848362) to (5.9023307 3.5729835 6.9185468) with tilt (5.7468412e-15 -1.3646049e-07 -3.4899773e-16) triclinic box = (0.074592337 0.042662731 0.10848362) to (5.9023307 3.5729835 6.9185468) with tilt (5.7482775e-15 -1.3646049e-07 -3.4899773e-16) triclinic box = (0.074592337 0.042662731 0.10848362) to (5.9023307 3.5729835 6.9185468) with tilt (5.7482775e-15 -1.3649459e-07 -3.4899773e-16) triclinic box = (0.074592337 0.042662731 0.10848362) to (5.9023307 3.5729835 6.9185468) with tilt (5.7482775e-15 -1.3649459e-07 -3.4908496e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913547 estimated absolute RMS force accuracy = 2.5260407e-05 estimated relative force accuracy = 1.7542382e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0020488004 -4.6775007 -1549.3385 -3691.3773 318.24638 -4.5188517e-11 0.14971545 2.1201216e-09 -4.6775007 -1549.3385 -3691.3773 318.24638 -4.5188517e-11 0.14971545 2.1201216e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074610976 0.042662731 0.10848362) to (5.9038056 3.5729835 6.9185468) with tilt (5.7482775e-15 -1.3649459e-07 -3.4908496e-16) triclinic box = (0.074610976 0.042673391 0.10848362) to (5.9038056 3.5738763 6.9185468) with tilt (5.7482775e-15 -1.3649459e-07 -3.4908496e-16) triclinic box = (0.074610976 0.042673391 0.10851072) to (5.9038056 3.5738763 6.9202756) with tilt (5.7482775e-15 -1.3649459e-07 -3.4908496e-16) triclinic box = (0.074610976 0.042673391 0.10851072) to (5.9038056 3.5738763 6.9202756) with tilt (5.7497139e-15 -1.3649459e-07 -3.4908496e-16) triclinic box = (0.074610976 0.042673391 0.10851072) to (5.9038056 3.5738763 6.9202756) with tilt (5.7497139e-15 -1.365287e-07 -3.4908496e-16) triclinic box = (0.074610976 0.042673391 0.10851072) to (5.9038056 3.5738763 6.9202756) with tilt (5.7497139e-15 -1.365287e-07 -3.4917218e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254018e-05 estimated relative force accuracy = 1.7537945e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0021676671 -4.6775176 -2340.1915 -4514.6427 -565.69497 -6.2794143e-09 0.08508349 8.9568607e-09 -4.6775176 -2340.1915 -4514.6427 -565.69497 -6.2794143e-09 0.08508349 8.9568607e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074629615 0.042673391 0.10851072) to (5.9052804 3.5738763 6.9202756) with tilt (5.7497139e-15 -1.365287e-07 -3.4917218e-16) triclinic box = (0.074629615 0.042684052 0.10851072) to (5.9052804 3.5747691 6.9202756) with tilt (5.7497139e-15 -1.365287e-07 -3.4917218e-16) triclinic box = (0.074629615 0.042684052 0.10853783) to (5.9052804 3.5747691 6.9220044) with tilt (5.7497139e-15 -1.365287e-07 -3.4917218e-16) triclinic box = (0.074629615 0.042684052 0.10853783) to (5.9052804 3.5747691 6.9220044) with tilt (5.7511503e-15 -1.365287e-07 -3.4917218e-16) triclinic box = (0.074629615 0.042684052 0.10853783) to (5.9052804 3.5747691 6.9220044) with tilt (5.7511503e-15 -1.365628e-07 -3.4917218e-16) triclinic box = (0.074629615 0.042684052 0.10853783) to (5.9052804 3.5747691 6.9220044) with tilt (5.7511503e-15 -1.365628e-07 -3.4925941e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247634e-05 estimated relative force accuracy = 1.7533512e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0034931787 -4.677486 -3117.7258 -5332.8108 -1431.7227 -1.8260587e-09 -0.10807055 3.4653342e-09 -4.677486 -3117.7258 -5332.8108 -1431.7227 -1.8260587e-09 -0.10807055 3.4653342e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074648253 0.042684052 0.10853783) to (5.9067553 3.5747691 6.9220044) with tilt (5.7511503e-15 -1.365628e-07 -3.4925941e-16) triclinic box = (0.074648253 0.042694712 0.10853783) to (5.9067553 3.5756619 6.9220044) with tilt (5.7511503e-15 -1.365628e-07 -3.4925941e-16) triclinic box = (0.074648253 0.042694712 0.10856494) to (5.9067553 3.5756619 6.9237331) with tilt (5.7511503e-15 -1.365628e-07 -3.4925941e-16) triclinic box = (0.074648253 0.042694712 0.10856494) to (5.9067553 3.5756619 6.9237331) with tilt (5.7525866e-15 -1.365628e-07 -3.4925941e-16) triclinic box = (0.074648253 0.042694712 0.10856494) to (5.9067553 3.5756619 6.9237331) with tilt (5.7525866e-15 -1.3659691e-07 -3.4925941e-16) triclinic box = (0.074648253 0.042694712 0.10856494) to (5.9067553 3.5756619 6.9237331) with tilt (5.7525866e-15 -1.3659691e-07 -3.4934664e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912804 estimated absolute RMS force accuracy = 2.5241255e-05 estimated relative force accuracy = 1.7529081e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0048098291 -4.6774898 -3901.3009 -6150.0302 -2304.2251 6.9721343e-09 0.019829734 2.0616369e-10 -4.6774898 -3901.3009 -6150.0302 -2304.2251 6.9721343e-09 0.019829734 2.0616369e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074666892 0.042694712 0.10856494) to (5.9082301 3.5756619 6.9237331) with tilt (5.7525866e-15 -1.3659691e-07 -3.4934664e-16) triclinic box = (0.074666892 0.042705372 0.10856494) to (5.9082301 3.5765547 6.9237331) with tilt (5.7525866e-15 -1.3659691e-07 -3.4934664e-16) triclinic box = (0.074666892 0.042705372 0.10859205) to (5.9082301 3.5765547 6.9254619) with tilt (5.7525866e-15 -1.3659691e-07 -3.4934664e-16) triclinic box = (0.074666892 0.042705372 0.10859205) to (5.9082301 3.5765547 6.9254619) with tilt (5.754023e-15 -1.3659691e-07 -3.4934664e-16) triclinic box = (0.074666892 0.042705372 0.10859205) to (5.9082301 3.5765547 6.9254619) with tilt (5.754023e-15 -1.3663102e-07 -3.4934664e-16) triclinic box = (0.074666892 0.042705372 0.10859205) to (5.9082301 3.5765547 6.9254619) with tilt (5.754023e-15 -1.3663102e-07 -3.4943387e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.523488e-05 estimated relative force accuracy = 1.7524654e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0061280248 -4.6774762 -4680.7657 -6959.6906 -3171.7959 -4.7335218e-09 -0.034429063 7.1666191e-09 -4.6774762 -4680.7657 -6959.6906 -3171.7959 -4.7335218e-09 -0.034429063 7.1666191e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074685531 0.042705372 0.10859205) to (5.909705 3.5765547 6.9254619) with tilt (5.754023e-15 -1.3663102e-07 -3.4943387e-16) triclinic box = (0.074685531 0.042716033 0.10859205) to (5.909705 3.5774475 6.9254619) with tilt (5.754023e-15 -1.3663102e-07 -3.4943387e-16) triclinic box = (0.074685531 0.042716033 0.10861915) to (5.909705 3.5774475 6.9271907) with tilt (5.754023e-15 -1.3663102e-07 -3.4943387e-16) triclinic box = (0.074685531 0.042716033 0.10861915) to (5.909705 3.5774475 6.9271907) with tilt (5.7554593e-15 -1.3663102e-07 -3.4943387e-16) triclinic box = (0.074685531 0.042716033 0.10861915) to (5.909705 3.5774475 6.9271907) with tilt (5.7554593e-15 -1.3666512e-07 -3.4943387e-16) triclinic box = (0.074685531 0.042716033 0.10861915) to (5.909705 3.5774475 6.9271907) with tilt (5.7554593e-15 -1.3666512e-07 -3.4952109e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912309 estimated absolute RMS force accuracy = 2.522851e-05 estimated relative force accuracy = 1.7520231e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0074549668 -4.6774504 -5451.187 -7768.5682 -4035.7774 1.2804322e-09 -0.038964579 8.1746104e-09 -4.6774504 -5451.187 -7768.5682 -4035.7774 1.2804322e-09 -0.038964579 8.1746104e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07470417 0.042716033 0.10861915) to (5.9111798 3.5774475 6.9271907) with tilt (5.7554593e-15 -1.3666512e-07 -3.4952109e-16) triclinic box = (0.07470417 0.042726693 0.10861915) to (5.9111798 3.5783403 6.9271907) with tilt (5.7554593e-15 -1.3666512e-07 -3.4952109e-16) triclinic box = (0.07470417 0.042726693 0.10864626) to (5.9111798 3.5783403 6.9289194) with tilt (5.7554593e-15 -1.3666512e-07 -3.4952109e-16) triclinic box = (0.07470417 0.042726693 0.10864626) to (5.9111798 3.5783403 6.9289194) with tilt (5.7568957e-15 -1.3666512e-07 -3.4952109e-16) triclinic box = (0.07470417 0.042726693 0.10864626) to (5.9111798 3.5783403 6.9289194) with tilt (5.7568957e-15 -1.3669923e-07 -3.4952109e-16) triclinic box = (0.07470417 0.042726693 0.10864626) to (5.9111798 3.5783403 6.9289194) with tilt (5.7568957e-15 -1.3669923e-07 -3.4960832e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222145e-05 estimated relative force accuracy = 1.751581e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.0087771451 -4.6774366 -6226.2352 -8577.2296 -4891.1271 2.9954816e-10 -0.17849494 2.4901557e-09 -4.6774366 -6226.2352 -8577.2296 -4891.1271 2.9954816e-10 -0.17849494 2.4901557e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074722808 0.042726693 0.10864626) to (5.9126547 3.5783403 6.9289194) with tilt (5.7568957e-15 -1.3669923e-07 -3.4960832e-16) triclinic box = (0.074722808 0.042737353 0.10864626) to (5.9126547 3.5792331 6.9289194) with tilt (5.7568957e-15 -1.3669923e-07 -3.4960832e-16) triclinic box = (0.074722808 0.042737353 0.10867337) to (5.9126547 3.5792331 6.9306482) with tilt (5.7568957e-15 -1.3669923e-07 -3.4960832e-16) triclinic box = (0.074722808 0.042737353 0.10867337) to (5.9126547 3.5792331 6.9306482) with tilt (5.758332e-15 -1.3669923e-07 -3.4960832e-16) triclinic box = (0.074722808 0.042737353 0.10867337) to (5.9126547 3.5792331 6.9306482) with tilt (5.758332e-15 -1.3673334e-07 -3.4960832e-16) triclinic box = (0.074722808 0.042737353 0.10867337) to (5.9126547 3.5792331 6.9306482) with tilt (5.758332e-15 -1.3673334e-07 -3.4969555e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215785e-05 estimated relative force accuracy = 1.7511393e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.010088581 -4.6774163 -6994.1828 -9380.1766 -5752.3968 1.0675249e-08 -0.034242505 -1.7004114e-09 -4.6774163 -6994.1828 -9380.1766 -5752.3968 1.0675249e-08 -0.034242505 -1.7004114e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074741447 0.042737353 0.10867337) to (5.9141295 3.5792331 6.9306482) with tilt (5.758332e-15 -1.3673334e-07 -3.4969555e-16) triclinic box = (0.074741447 0.042748014 0.10867337) to (5.9141295 3.5801259 6.9306482) with tilt (5.758332e-15 -1.3673334e-07 -3.4969555e-16) triclinic box = (0.074741447 0.042748014 0.10870047) to (5.9141295 3.5801259 6.932377) with tilt (5.758332e-15 -1.3673334e-07 -3.4969555e-16) triclinic box = (0.074741447 0.042748014 0.10870047) to (5.9141295 3.5801259 6.932377) with tilt (5.7597684e-15 -1.3673334e-07 -3.4969555e-16) triclinic box = (0.074741447 0.042748014 0.10870047) to (5.9141295 3.5801259 6.932377) with tilt (5.7597684e-15 -1.3676744e-07 -3.4969555e-16) triclinic box = (0.074741447 0.042748014 0.10870047) to (5.9141295 3.5801259 6.932377) with tilt (5.7597684e-15 -1.3676744e-07 -3.4978278e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911567 estimated absolute RMS force accuracy = 2.5209429e-05 estimated relative force accuracy = 1.750698e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.01141176 -4.6773963 -7760.5683 -10178.635 -6609.3048 1.6189947e-08 -0.047557319 8.8785896e-09 -4.6773963 -7760.5683 -10178.635 -6609.3048 1.6189947e-08 -0.047557319 8.8785896e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91064 ave 91064 max 91064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91064 Ave neighs/atom = 3794.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074760086 0.042748014 0.10870047) to (5.9156043 3.5801259 6.932377) with tilt (5.7597684e-15 -1.3676744e-07 -3.4978278e-16) triclinic box = (0.074760086 0.042758674 0.10870047) to (5.9156043 3.5810187 6.932377) with tilt (5.7597684e-15 -1.3676744e-07 -3.4978278e-16) triclinic box = (0.074760086 0.042758674 0.10872758) to (5.9156043 3.5810187 6.9341058) with tilt (5.7597684e-15 -1.3676744e-07 -3.4978278e-16) triclinic box = (0.074760086 0.042758674 0.10872758) to (5.9156043 3.5810187 6.9341058) with tilt (5.7612047e-15 -1.3676744e-07 -3.4978278e-16) triclinic box = (0.074760086 0.042758674 0.10872758) to (5.9156043 3.5810187 6.9341058) with tilt (5.7612047e-15 -1.3680155e-07 -3.4978278e-16) triclinic box = (0.074760086 0.042758674 0.10872758) to (5.9156043 3.5810187 6.9341058) with tilt (5.7612047e-15 -1.3680155e-07 -3.4987e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891132 estimated absolute RMS force accuracy = 2.5203078e-05 estimated relative force accuracy = 1.7502569e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.012734097 -4.6773728 -8524.9353 -10978.723 -7455.5397 7.0125621e-09 0.0091065929 5.9596136e-09 -4.6773728 -8524.9353 -10978.723 -7455.5397 7.0125621e-09 0.0091065929 5.9596136e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074778725 0.042758674 0.10872758) to (5.9170792 3.5810187 6.9341058) with tilt (5.7612047e-15 -1.3680155e-07 -3.4987e-16) triclinic box = (0.074778725 0.042769335 0.10872758) to (5.9170792 3.5819115 6.9341058) with tilt (5.7612047e-15 -1.3680155e-07 -3.4987e-16) triclinic box = (0.074778725 0.042769335 0.10875469) to (5.9170792 3.5819115 6.9358345) with tilt (5.7612047e-15 -1.3680155e-07 -3.4987e-16) triclinic box = (0.074778725 0.042769335 0.10875469) to (5.9170792 3.5819115 6.9358345) with tilt (5.7626411e-15 -1.3680155e-07 -3.4987e-16) triclinic box = (0.074778725 0.042769335 0.10875469) to (5.9170792 3.5819115 6.9358345) with tilt (5.7626411e-15 -1.3683566e-07 -3.4987e-16) triclinic box = (0.074778725 0.042769335 0.10875469) to (5.9170792 3.5819115 6.9358345) with tilt (5.7626411e-15 -1.3683566e-07 -3.4995723e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.5196732e-05 estimated relative force accuracy = 1.7498162e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.014046022 -4.6773429 -9284.8592 -11773.702 -8306.8532 -6.1310878e-09 0.020575799 1.470314e-09 -4.6773429 -9284.8592 -11773.702 -8306.8532 -6.1310878e-09 0.020575799 1.470314e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074797363 0.042769335 0.10875469) to (5.918554 3.5819115 6.9358345) with tilt (5.7626411e-15 -1.3683566e-07 -3.4995723e-16) triclinic box = (0.074797363 0.042779995 0.10875469) to (5.918554 3.5828043 6.9358345) with tilt (5.7626411e-15 -1.3683566e-07 -3.4995723e-16) triclinic box = (0.074797363 0.042779995 0.1087818) to (5.918554 3.5828043 6.9375633) with tilt (5.7626411e-15 -1.3683566e-07 -3.4995723e-16) triclinic box = (0.074797363 0.042779995 0.1087818) to (5.918554 3.5828043 6.9375633) with tilt (5.7640774e-15 -1.3683566e-07 -3.4995723e-16) triclinic box = (0.074797363 0.042779995 0.1087818) to (5.918554 3.5828043 6.9375633) with tilt (5.7640774e-15 -1.3686976e-07 -3.4995723e-16) triclinic box = (0.074797363 0.042779995 0.1087818) to (5.918554 3.5828043 6.9375633) with tilt (5.7640774e-15 -1.3686976e-07 -3.5004446e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.5190391e-05 estimated relative force accuracy = 1.7493758e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.015364035 -4.677321 -10044.462 -12565.983 -9152.6967 -1.2601489e-09 0.00507916 7.5875218e-09 -4.677321 -10044.462 -12565.983 -9152.6967 -1.2601489e-09 0.00507916 7.5875218e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90788 ave 90788 max 90788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90788 Ave neighs/atom = 3782.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074816002 0.042779995 0.1087818) to (5.9200289 3.5828043 6.9375633) with tilt (5.7640774e-15 -1.3686976e-07 -3.5004446e-16) triclinic box = (0.074816002 0.042790655 0.1087818) to (5.9200289 3.5836971 6.9375633) with tilt (5.7640774e-15 -1.3686976e-07 -3.5004446e-16) triclinic box = (0.074816002 0.042790655 0.1088089) to (5.9200289 3.5836971 6.9392921) with tilt (5.7640774e-15 -1.3686976e-07 -3.5004446e-16) triclinic box = (0.074816002 0.042790655 0.1088089) to (5.9200289 3.5836971 6.9392921) with tilt (5.7655138e-15 -1.3686976e-07 -3.5004446e-16) triclinic box = (0.074816002 0.042790655 0.1088089) to (5.9200289 3.5836971 6.9392921) with tilt (5.7655138e-15 -1.3690387e-07 -3.5004446e-16) triclinic box = (0.074816002 0.042790655 0.1088089) to (5.9200289 3.5836971 6.9392921) with tilt (5.7655138e-15 -1.3690387e-07 -3.5013169e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184054e-05 estimated relative force accuracy = 1.7489358e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.016675822 -4.6772916 -10798.868 -13356.503 -9994.219 -2.8970862e-09 -0.13020509 -6.3278467e-09 -4.6772916 -10798.868 -13356.503 -9994.219 -2.8970862e-09 -0.13020509 -6.3278467e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074834641 0.042790655 0.1088089) to (5.9215037 3.5836971 6.9392921) with tilt (5.7655138e-15 -1.3690387e-07 -3.5013169e-16) triclinic box = (0.074834641 0.042801316 0.1088089) to (5.9215037 3.5845899 6.9392921) with tilt (5.7655138e-15 -1.3690387e-07 -3.5013169e-16) triclinic box = (0.074834641 0.042801316 0.10883601) to (5.9215037 3.5845899 6.9410209) with tilt (5.7655138e-15 -1.3690387e-07 -3.5013169e-16) triclinic box = (0.074834641 0.042801316 0.10883601) to (5.9215037 3.5845899 6.9410209) with tilt (5.7669501e-15 -1.3690387e-07 -3.5013169e-16) triclinic box = (0.074834641 0.042801316 0.10883601) to (5.9215037 3.5845899 6.9410209) with tilt (5.7669501e-15 -1.3693798e-07 -3.5013169e-16) triclinic box = (0.074834641 0.042801316 0.10883601) to (5.9215037 3.5845899 6.9410209) with tilt (5.7669501e-15 -1.3693798e-07 -3.5021892e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.5177722e-05 estimated relative force accuracy = 1.748496e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.017998931 -4.6772387 -11549.665 -14139.698 -10834.368 1.9373829e-09 -0.031450992 5.9153871e-09 -4.6772387 -11549.665 -14139.698 -10834.368 1.9373829e-09 -0.031450992 5.9153871e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07485328 0.042801316 0.10883601) to (5.9229786 3.5845899 6.9410209) with tilt (5.7669501e-15 -1.3693798e-07 -3.5021892e-16) triclinic box = (0.07485328 0.042811976 0.10883601) to (5.9229786 3.5854827 6.9410209) with tilt (5.7669501e-15 -1.3693798e-07 -3.5021892e-16) triclinic box = (0.07485328 0.042811976 0.10886312) to (5.9229786 3.5854827 6.9427496) with tilt (5.7669501e-15 -1.3693798e-07 -3.5021892e-16) triclinic box = (0.07485328 0.042811976 0.10886312) to (5.9229786 3.5854827 6.9427496) with tilt (5.7683865e-15 -1.3693798e-07 -3.5021892e-16) triclinic box = (0.07485328 0.042811976 0.10886312) to (5.9229786 3.5854827 6.9427496) with tilt (5.7683865e-15 -1.3697208e-07 -3.5021892e-16) triclinic box = (0.07485328 0.042811976 0.10886312) to (5.9229786 3.5854827 6.9427496) with tilt (5.7683865e-15 -1.3697208e-07 -3.5030614e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171395e-05 estimated relative force accuracy = 1.7480566e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.019304565 -4.6772317 -12304.056 -14928.018 -11672.88 5.1655705e-09 -0.04500684 7.7942483e-09 -4.6772317 -12304.056 -14928.018 -11672.88 5.1655705e-09 -0.04500684 7.7942483e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074871918 0.042811976 0.10886312) to (5.9244534 3.5854827 6.9427496) with tilt (5.7683865e-15 -1.3697208e-07 -3.5030614e-16) triclinic box = (0.074871918 0.042822636 0.10886312) to (5.9244534 3.5863755 6.9427496) with tilt (5.7683865e-15 -1.3697208e-07 -3.5030614e-16) triclinic box = (0.074871918 0.042822636 0.10889023) to (5.9244534 3.5863755 6.9444784) with tilt (5.7683865e-15 -1.3697208e-07 -3.5030614e-16) triclinic box = (0.074871918 0.042822636 0.10889023) to (5.9244534 3.5863755 6.9444784) with tilt (5.7698228e-15 -1.3697208e-07 -3.5030614e-16) triclinic box = (0.074871918 0.042822636 0.10889023) to (5.9244534 3.5863755 6.9444784) with tilt (5.7698228e-15 -1.3700619e-07 -3.5030614e-16) triclinic box = (0.074871918 0.042822636 0.10889023) to (5.9244534 3.5863755 6.9444784) with tilt (5.7698228e-15 -1.3700619e-07 -3.5039337e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909838 estimated absolute RMS force accuracy = 2.5165073e-05 estimated relative force accuracy = 1.7476176e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.020614925 -4.6771892 -13050.915 -15709.245 -12507.166 8.475535e-09 0.050855536 6.6049948e-09 -4.6771892 -13050.915 -15709.245 -12507.166 8.475535e-09 0.050855536 6.6049948e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074890557 0.042822636 0.10889023) to (5.9259283 3.5863755 6.9444784) with tilt (5.7698228e-15 -1.3700619e-07 -3.5039337e-16) triclinic box = (0.074890557 0.042833297 0.10889023) to (5.9259283 3.5872683 6.9444784) with tilt (5.7698228e-15 -1.3700619e-07 -3.5039337e-16) triclinic box = (0.074890557 0.042833297 0.10891733) to (5.9259283 3.5872683 6.9462072) with tilt (5.7698228e-15 -1.3700619e-07 -3.5039337e-16) triclinic box = (0.074890557 0.042833297 0.10891733) to (5.9259283 3.5872683 6.9462072) with tilt (5.7712592e-15 -1.3700619e-07 -3.5039337e-16) triclinic box = (0.074890557 0.042833297 0.10891733) to (5.9259283 3.5872683 6.9462072) with tilt (5.7712592e-15 -1.370403e-07 -3.5039337e-16) triclinic box = (0.074890557 0.042833297 0.10891733) to (5.9259283 3.5872683 6.9462072) with tilt (5.7712592e-15 -1.370403e-07 -3.504806e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909591 estimated absolute RMS force accuracy = 2.5158755e-05 estimated relative force accuracy = 1.7471788e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.021936379 -4.6771376 -13793.229 -16484.156 -13339.969 -5.1607327e-09 -0.016918672 1.9603735e-10 -4.6771376 -13793.229 -16484.156 -13339.969 -5.1607327e-09 -0.016918672 1.9603735e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074909196 0.042833297 0.10891733) to (5.9274031 3.5872683 6.9462072) with tilt (5.7712592e-15 -1.370403e-07 -3.504806e-16) triclinic box = (0.074909196 0.042843957 0.10891733) to (5.9274031 3.5881611 6.9462072) with tilt (5.7712592e-15 -1.370403e-07 -3.504806e-16) triclinic box = (0.074909196 0.042843957 0.10894444) to (5.9274031 3.5881611 6.9479359) with tilt (5.7712592e-15 -1.370403e-07 -3.504806e-16) triclinic box = (0.074909196 0.042843957 0.10894444) to (5.9274031 3.5881611 6.9479359) with tilt (5.7726955e-15 -1.370403e-07 -3.504806e-16) triclinic box = (0.074909196 0.042843957 0.10894444) to (5.9274031 3.5881611 6.9479359) with tilt (5.7726955e-15 -1.370744e-07 -3.504806e-16) triclinic box = (0.074909196 0.042843957 0.10894444) to (5.9274031 3.5881611 6.9479359) with tilt (5.7726955e-15 -1.370744e-07 -3.5056783e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152442e-05 estimated relative force accuracy = 1.7467404e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.023251627 -4.677106 -14535.417 -17262.12 -14163.387 2.993052e-09 -0.041361014 3.5080105e-09 -4.677106 -14535.417 -17262.12 -14163.387 2.993052e-09 -0.041361014 3.5080105e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90324 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 3763.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074927835 0.042843957 0.10894444) to (5.928878 3.5881611 6.9479359) with tilt (5.7726955e-15 -1.370744e-07 -3.5056783e-16) triclinic box = (0.074927835 0.042854617 0.10894444) to (5.928878 3.5890539 6.9479359) with tilt (5.7726955e-15 -1.370744e-07 -3.5056783e-16) triclinic box = (0.074927835 0.042854617 0.10897155) to (5.928878 3.5890539 6.9496647) with tilt (5.7726955e-15 -1.370744e-07 -3.5056783e-16) triclinic box = (0.074927835 0.042854617 0.10897155) to (5.928878 3.5890539 6.9496647) with tilt (5.7741319e-15 -1.370744e-07 -3.5056783e-16) triclinic box = (0.074927835 0.042854617 0.10897155) to (5.928878 3.5890539 6.9496647) with tilt (5.7741319e-15 -1.3710851e-07 -3.5056783e-16) triclinic box = (0.074927835 0.042854617 0.10897155) to (5.928878 3.5890539 6.9496647) with tilt (5.7741319e-15 -1.3710851e-07 -3.5065505e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146133e-05 estimated relative force accuracy = 1.7463023e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 658 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 658 0.024559434 -4.6770569 -15274.872 -18034.962 -14987.892 -1.7827297e-09 0.025477812 4.3296478e-09 -4.6770569 -15274.872 -18034.962 -14987.892 -1.7827297e-09 0.025477812 4.3296478e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 20.77446903722431415 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074555059 0.042854617 0.10897155) to (5.899381 3.5890539 6.9496647) with tilt (5.7741319e-15 -1.3710851e-07 -3.5065505e-16) triclinic box = (0.074555059 0.04264141 0.10897155) to (5.899381 3.5711979 6.9496647) with tilt (5.7741319e-15 -1.3710851e-07 -3.5065505e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7741319e-15 -1.3710851e-07 -3.5065505e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3710851e-07 -3.5065505e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.5065505e-16) triclinic box = (0.074555059 0.04264141 0.1084294) to (5.899381 3.5711979 6.9150893) with tilt (5.7454048e-15 -1.3642638e-07 -3.489105e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273199e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 658 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 658 0 -4.6775196 29.250504 -2041.1979 2074.2708 1.0057258e-09 -0.043446095 -1.1825437e-08 -4.6775196 29.250504 -2041.1979 2074.2708 1.0057258e-09 -0.043446095 -1.1825437e-08 660 0 -4.6775204 28.071019 -2037.268 2069.764 5.0874106e-09 0.090053632 2.6795398e-09 -4.6775204 28.071019 -2037.268 2069.764 5.0874106e-09 0.090053632 2.6795398e-09 Loop time of 0.0467263 on 1 procs for 2 steps with 24 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 = -4.67751964893829 -4.67752036698009 -4.67752036698009 Force two-norm initial, final = 0.25412191 0.25359975 Force max component initial, final = 0.18111962 0.18072555 Final line search alpha, max atom move = 4.3228531e-06 7.8125e-07 Iterations, force evaluations = 2 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041898 | 0.041898 | 0.041898 | 0.0 | 89.67 Bond | 6.502e-06 | 6.502e-06 | 6.502e-06 | 0.0 | 0.01 Kspace | 6.7026e-05 | 6.7026e-05 | 6.7026e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 4.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.98e-06 | 2.98e-06 | 2.98e-06 | 0.0 | 0.01 Other | | 0.002607 | | | 5.58 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 660 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) = 20.64 | 20.64 | 20.64 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 660 0.0028301693 -4.6775204 28.066226 -2037.268 2069.7465 -1.6420183e-09 0.090074974 4.4003132e-09 -4.6775204 28.066226 -2037.268 2069.7465 -1.6420183e-09 0.090074974 4.4003132e-09 661 0.002914908 -4.67752 28.308858 -2037.35 2069.7607 -4.9799023e-10 -0.061138215 8.0299342e-10 -4.67752 28.308858 -2037.35 2069.7607 -4.9799023e-10 -0.061138215 8.0299342e-10 Loop time of 0.00873519 on 1 procs for 1 steps with 24 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 = -4.67752036698151 -4.67752036698151 -4.67751995503728 Force two-norm initial, final = 0.0099378492 0.0099882302 Force max component initial, final = 0.0028301693 0.002914908 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 | 0.0082627 | 0.0082627 | 0.0082627 | 0.0 | 94.59 Bond | 1.151e-06 | 1.151e-06 | 1.151e-06 | 0.0 | 0.01 Kspace | 1.3266e-05 | 1.3266e-05 | 1.3266e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040589 | 0.00040589 | 0.00040589 | 0.0 | 4.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.216e-05 | | | 0.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (0.074182156 0.042646836 0.10841877) to (5.8698843 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10841877) to (5.8698843 3.5533365 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919011 estimated absolute RMS force accuracy = 2.5402176e-05 estimated relative force accuracy = 1.7640835e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.028431051 -4.6770457 16477.063 15135.278 20386.879 -5.2207259e-09 0.1248385 7.846759e-09 -4.6770457 16477.063 15135.278 20386.879 -5.2207259e-09 0.1248385 7.846759e-09 Loop time of 5.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074200795 0.042433602 0.10787667) to (5.8713591 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10787667) to (5.8713591 3.5542293 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918762 estimated absolute RMS force accuracy = 2.5395682e-05 estimated relative force accuracy = 1.7636325e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.027089906 -4.6771121 15623.242 14244.391 19434.673 6.1694156e-09 -0.058134788 2.8305749e-09 -4.6771121 15623.242 14244.391 19434.673 6.1694156e-09 -0.058134788 2.8305749e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074219434 0.042444263 0.10790378) to (5.872834 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10790378) to (5.872834 3.5551221 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918513 estimated absolute RMS force accuracy = 2.5389192e-05 estimated relative force accuracy = 1.7631818e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.025755925 -4.6771476 14774.378 13361.078 18495.182 -2.1416132e-08 0.060426867 4.6876302e-09 -4.6771476 14774.378 13361.078 18495.182 -2.1416132e-08 0.060426867 4.6876302e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92972 ave 92972 max 92972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92972 Ave neighs/atom = 3873.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074238073 0.042454925 0.10793088) to (5.8743088 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10793088) to (5.8743088 3.5560149 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918264 estimated absolute RMS force accuracy = 2.5382707e-05 estimated relative force accuracy = 1.7627314e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.024425063 -4.6771775 13936.348 12481.666 17560.785 -5.0438735e-09 -0.066370933 -5.9279135e-09 -4.6771775 13936.348 12481.666 17560.785 -5.0438735e-09 -0.066370933 -5.9279135e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92868 ave 92868 max 92868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92868 Ave neighs/atom = 3869.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074256711 0.042465587 0.10795799) to (5.8757837 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10795799) to (5.8757837 3.5569077 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376226e-05 estimated relative force accuracy = 1.7622814e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.023083568 -4.677234 13089.579 11601.273 16614.087 -4.1240508e-09 0.020325015 -4.0708587e-09 -4.677234 13089.579 11601.273 16614.087 -4.1240508e-09 0.020325015 -4.0708587e-09 Loop time of 5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07427535 0.042476248 0.10798509) to (5.8772585 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.10798509) to (5.8772585 3.5578005 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369751e-05 estimated relative force accuracy = 1.7618317e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.021744931 -4.6772593 12251.787 10728.661 15689.162 2.6582614e-09 -0.16684057 2.3245394e-09 -4.6772593 12251.787 10728.661 15689.162 2.6582614e-09 -0.16684057 2.3245394e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074293989 0.04248691 0.1080122) to (5.8787333 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080122) to (5.8787333 3.5586933 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917518 estimated absolute RMS force accuracy = 2.536328e-05 estimated relative force accuracy = 1.7613823e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.020413151 -4.6772922 11418.312 9853.9416 14758.205 -8.5570755e-11 -0.16256944 5.4113773e-09 -4.6772922 11418.312 9853.9416 14758.205 -8.5570755e-11 -0.16256944 5.4113773e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074312628 0.042497572 0.1080393) to (5.8802082 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080393) to (5.8802082 3.5595861 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356814e-05 estimated relative force accuracy = 1.7609333e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.019083747 -4.6773283 10582.242 8987.1681 13826.277 6.0047326e-09 -0.10160062 7.0766748e-09 -4.6773283 10582.242 8987.1681 13826.277 6.0047326e-09 -0.10160062 7.0766748e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 3859.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074331266 0.042508234 0.1080664) to (5.881683 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.1080664) to (5.881683 3.5604789 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350354e-05 estimated relative force accuracy = 1.7604846e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.017745947 -4.6773505 9757.6943 8120.9236 12906.945 -1.6122033e-08 0.065755746 1.8595702e-09 -4.6773505 9757.6943 8120.9236 12906.945 -1.6122033e-08 0.065755746 1.8595702e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074349905 0.042518895 0.10809351) to (5.8831579 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10809351) to (5.8831579 3.5613717 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916772 estimated absolute RMS force accuracy = 2.5343897e-05 estimated relative force accuracy = 1.7600363e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.016408997 -4.6773831 8927.4458 7253.5086 11987.051 5.5870571e-09 0.032988729 1.453986e-10 -4.6773831 8927.4458 7253.5086 11987.051 5.5870571e-09 0.032988729 1.453986e-10 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074368544 0.042529557 0.10812061) to (5.8846327 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10812061) to (5.8846327 3.5622645 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916524 estimated absolute RMS force accuracy = 2.5337446e-05 estimated relative force accuracy = 1.7595883e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.01508675 -4.6774064 8102.3419 6397.2509 11067.079 4.0540132e-09 -0.22887016 1.3965496e-09 -4.6774064 8102.3419 6397.2509 11067.079 4.0540132e-09 -0.22887016 1.3965496e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074387183 0.042540219 0.10814772) to (5.8861076 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10814772) to (5.8861076 3.5631573 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331e-05 estimated relative force accuracy = 1.7591406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.013753755 -4.6774153 7285.8225 5543.3586 10156.528 1.299332e-09 0.0054816138 6.7561261e-09 -4.6774153 7285.8225 5543.3586 10156.528 1.299332e-09 0.0054816138 6.7561261e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074405821 0.04255088 0.10817482) to (5.8875824 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10817482) to (5.8875824 3.5640501 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916027 estimated absolute RMS force accuracy = 2.5324558e-05 estimated relative force accuracy = 1.7586932e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.012419697 -4.6774474 6467.6581 4685.186 9248.0858 1.2201046e-08 0.068767327 1.2609629e-08 -4.6774474 6467.6581 4685.186 9248.0858 1.2201046e-08 0.068767327 1.2609629e-08 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07442446 0.042561542 0.10820193) to (5.8890573 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10820193) to (5.8890573 3.5649429 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915779 estimated absolute RMS force accuracy = 2.5318121e-05 estimated relative force accuracy = 1.7582462e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.01109123 -4.6774614 5650.5714 3836.2313 8335.579 4.1517224e-09 -0.078761724 -2.4039941e-09 -4.6774614 5650.5714 3836.2313 8335.579 4.1517224e-09 -0.078761724 -2.4039941e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074443099 0.042572204 0.10822903) to (5.8905321 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10822903) to (5.8905321 3.5658357 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311689e-05 estimated relative force accuracy = 1.7577995e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0097685617 -4.6774708 4842.4182 2989.6179 7433.4058 -4.4406491e-09 0.087114396 4.0087871e-09 -4.6774708 4842.4182 2989.6179 7433.4058 -4.4406491e-09 0.087114396 4.0087871e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074461737 0.042582866 0.10825614) to (5.8920069 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10825614) to (5.8920069 3.5667285 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305262e-05 estimated relative force accuracy = 1.7573532e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0084354581 -4.6774875 4031.3847 2142.0398 6533.6781 -9.6810473e-09 0.094484799 3.2898017e-09 -4.6774875 4031.3847 2142.0398 6533.6781 -9.6810473e-09 0.094484799 3.2898017e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074480376 0.042593527 0.10828324) to (5.8934818 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10828324) to (5.8934818 3.5676213 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.529884e-05 estimated relative force accuracy = 1.7569072e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0073184037 -4.6774889 3227.2173 1301.4673 5634.0666 -9.8695095e-09 0.012391956 7.666686e-09 -4.6774889 3227.2173 1301.4673 5634.0666 -9.8695095e-09 0.012391956 7.666686e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074499015 0.042604189 0.10831035) to (5.8949566 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10831035) to (5.8949566 3.5685141 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292422e-05 estimated relative force accuracy = 1.7564615e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0062093288 -4.6775068 2421.5407 462.33863 4735.6285 -1.3058925e-08 0.11682815 7.2957945e-09 -4.6775068 2421.5407 462.33863 4735.6285 -1.3058925e-08 0.11682815 7.2957945e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074517654 0.042614851 0.10833745) to (5.8964315 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10833745) to (5.8964315 3.5694069 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.528601e-05 estimated relative force accuracy = 1.7560162e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.005106583 -4.6775085 1622.4464 -373.75299 3849.7563 -9.2499289e-10 -0.20636148 6.3890863e-09 -4.6775085 1622.4464 -373.75299 3849.7563 -9.2499289e-10 -0.20636148 6.3890863e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074536292 0.042625512 0.10836456) to (5.8979063 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10836456) to (5.8979063 3.5702997 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279602e-05 estimated relative force accuracy = 1.7555712e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0040237581 -4.6775107 826.46907 -1207.6842 2957.0494 2.5556337e-09 -0.13645002 1.0975484e-08 -4.6775107 826.46907 -1207.6842 2957.0494 2.5556337e-09 -0.13645002 1.0975484e-08 Loop time of 3.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074554931 0.042636174 0.10839166) to (5.8993812 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10839166) to (5.8993812 3.5711925 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0029149176 -4.67752 28.308859 -2037.35 2069.7607 -8.509399e-10 -0.06113797 -5.8132942e-10 -4.67752 28.308859 -2037.35 2069.7607 -8.509399e-10 -0.06113797 -5.8132942e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07457357 0.042646836 0.10841877) to (5.900856 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10841877) to (5.900856 3.5720853 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.52668e-05 estimated relative force accuracy = 1.7546821e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0020462952 -4.6775135 -761.79589 -2866.0584 1190.85 -7.2993663e-09 -0.044337082 6.7596823e-10 -4.6775135 -761.79589 -2866.0584 1190.85 -7.2993663e-09 -0.044337082 6.7596823e-10 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074592209 0.042657498 0.10844587) to (5.9023309 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10844587) to (5.9023309 3.5729781 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913547 estimated absolute RMS force accuracy = 2.5260406e-05 estimated relative force accuracy = 1.7542381e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0019807094 -4.6775003 -1549.3679 -3687.5742 313.57736 -4.3250099e-09 -0.088998287 5.2817142e-09 -4.6775003 -1549.3679 -3687.5742 313.57736 -4.3250099e-09 -0.088998287 5.2817142e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074610847 0.042668159 0.10847298) to (5.9038057 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10847298) to (5.9038057 3.5738709 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254017e-05 estimated relative force accuracy = 1.7537944e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0021740791 -4.6775161 -2339.8844 -4510.6406 -569.85351 -3.5639774e-09 0.013288517 -6.8966593e-10 -4.6775161 -2339.8844 -4510.6406 -569.85351 -3.5639774e-09 0.013288517 -6.8966593e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074629486 0.042678821 0.10850008) to (5.9052806 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10850008) to (5.9052806 3.5747637 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247633e-05 estimated relative force accuracy = 1.7533511e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0034984515 -4.6774844 -3117.2639 -5328.4648 -1435.9148 -7.315958e-09 -0.044488902 1.0443218e-08 -4.6774844 -3117.2639 -5328.4648 -1435.9148 -7.315958e-09 -0.044488902 1.0443218e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074648125 0.042689483 0.10852718) to (5.9067554 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10852718) to (5.9067554 3.5756565 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912804 estimated absolute RMS force accuracy = 2.5241254e-05 estimated relative force accuracy = 1.7529081e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0048150195 -4.6774878 -3900.7982 -6145.5984 -2308.6576 5.5872789e-09 -0.44871026 6.3596475e-09 -4.6774878 -3900.7982 -6145.5984 -2308.6576 5.5872789e-09 -0.44871026 6.3596475e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074666764 0.042700144 0.10855429) to (5.9082302 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10855429) to (5.9082302 3.5765493 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234879e-05 estimated relative force accuracy = 1.7524654e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0061333365 -4.6774763 -4681.5871 -6955.8816 -3175.8457 -6.5805318e-09 0.14628999 -4.024725e-09 -4.6774763 -4681.5871 -6955.8816 -3175.8457 -6.5805318e-09 0.14628999 -4.024725e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074685402 0.042710806 0.10858139) to (5.9097051 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.10858139) to (5.9097051 3.5774421 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912309 estimated absolute RMS force accuracy = 2.522851e-05 estimated relative force accuracy = 1.752023e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0074607741 -4.677451 -5451.9119 -7764.638 -4040.3962 2.5093871e-09 0.048350484 9.0549553e-09 -4.677451 -5451.9119 -7764.638 -4040.3962 2.5093871e-09 0.048350484 9.0549553e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074704041 0.042721468 0.1086085) to (5.9111799 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086085) to (5.9111799 3.5783349 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222144e-05 estimated relative force accuracy = 1.751581e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0087835509 -4.6774361 -6226.0989 -8573.3008 -4895.7875 -1.0088265e-08 -0.093971087 4.3868514e-09 -4.6774361 -6226.0989 -8573.3008 -4895.7875 -1.0088265e-08 -0.093971087 4.3868514e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07472268 0.042732129 0.1086356) to (5.9126548 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.1086356) to (5.9126548 3.5792276 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215784e-05 estimated relative force accuracy = 1.7511393e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.010092659 -4.6774151 -6994.2785 -9376.0581 -5756.6953 4.2962062e-09 -0.072492549 -8.8258716e-10 -4.6774151 -6994.2785 -9376.0581 -5756.6953 4.2962062e-09 -0.072492549 -8.8258716e-10 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074741318 0.042742791 0.10866271) to (5.9141296 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10866271) to (5.9141296 3.5801204 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911567 estimated absolute RMS force accuracy = 2.5209429e-05 estimated relative force accuracy = 1.7506979e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.011417818 -4.6773959 -7760.8644 -10174.482 -6613.2796 -3.5500257e-09 -0.0034412171 -4.4161299e-10 -4.6773959 -7760.8644 -10174.482 -6613.2796 -3.5500257e-09 -0.0034412171 -4.4161299e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91064 ave 91064 max 91064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91064 Ave neighs/atom = 3794.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074759957 0.042753453 0.10868981) to (5.9156045 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10868981) to (5.9156045 3.5810132 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891132 estimated absolute RMS force accuracy = 2.5203078e-05 estimated relative force accuracy = 1.7502569e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.012740072 -4.6773724 -8524.58 -10974.958 -7460.003 -7.8956231e-09 0.11634159 3.1179141e-09 -4.6773724 -8524.58 -10974.958 -7460.003 -7.8956231e-09 0.11634159 3.1179141e-09 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074778596 0.042764115 0.10871692) to (5.9170793 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10871692) to (5.9170793 3.581906 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.5196732e-05 estimated relative force accuracy = 1.7498162e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.014051185 -4.6773447 -9285.8401 -11770.078 -8311.6047 -7.3135138e-10 0.14309783 5.9932718e-09 -4.6773447 -9285.8401 -11770.078 -8311.6047 -7.3135138e-10 0.14309783 5.9932718e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074797235 0.042774776 0.10874402) to (5.9185542 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10874402) to (5.9185542 3.5827988 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.519039e-05 estimated relative force accuracy = 1.7493758e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.015369309 -4.6773218 -10045.332 -12562.834 -9157.0197 -4.0559214e-09 0.081711226 2.3456645e-09 -4.6773218 -10045.332 -12562.834 -9157.0197 -4.0559214e-09 0.081711226 2.3456645e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90788 ave 90788 max 90788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90788 Ave neighs/atom = 3782.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074815873 0.042785438 0.10877113) to (5.920029 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10877113) to (5.920029 3.5836916 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184053e-05 estimated relative force accuracy = 1.7489357e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.01668117 -4.6772905 -10798.337 -13352.59 -9998.274 9.1682228e-10 0.065139435 6.0062258e-09 -4.6772905 -10798.337 -13352.59 -9998.274 9.1682228e-10 0.065139435 6.0062258e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074834512 0.0427961 0.10879823) to (5.9215039 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10879823) to (5.9215039 3.5845844 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.5177722e-05 estimated relative force accuracy = 1.748496e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.0180045 -4.6772378 -11550.418 -14135.38 -10839.089 -5.2448542e-09 -0.029983567 3.7238213e-09 -4.6772378 -11550.418 -14135.38 -10839.089 -5.2448542e-09 -0.029983567 3.7238213e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074853151 0.042806761 0.10882534) to (5.9229787 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10882534) to (5.9229787 3.5854772 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171394e-05 estimated relative force accuracy = 1.7480566e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.019310399 -4.6772324 -12304.802 -14924.293 -11677.179 -1.5303985e-09 -0.14773862 6.8658403e-09 -4.6772324 -12304.802 -14924.293 -11677.179 -1.5303985e-09 -0.14773862 6.8658403e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07487179 0.042817423 0.10885244) to (5.9244535 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10885244) to (5.9244535 3.58637 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909838 estimated absolute RMS force accuracy = 2.5165072e-05 estimated relative force accuracy = 1.7476175e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.020620232 -4.6771877 -13050.522 -15705.442 -12511.185 6.2838566e-09 -0.11038882 2.0745603e-09 -4.6771877 -13050.522 -15705.442 -12511.185 6.2838566e-09 -0.11038882 2.0745603e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074890428 0.042828085 0.10887955) to (5.9259284 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10887955) to (5.9259284 3.5872628 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909591 estimated absolute RMS force accuracy = 2.5158754e-05 estimated relative force accuracy = 1.7471788e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.021942009 -4.677139 -13793.806 -16480.607 -13344.966 1.9957745e-10 0.11189908 5.2160852e-09 -4.677139 -13793.806 -16480.607 -13344.966 1.9957745e-10 0.11189908 5.2160852e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074909067 0.042838747 0.10890665) to (5.9274032 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10890665) to (5.9274032 3.5881556 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152441e-05 estimated relative force accuracy = 1.7467403e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.023256942 -4.6771037 -14535.402 -17257.648 -14167.672 -6.3654398e-09 0.046624651 3.2954327e-09 -4.6771037 -14535.402 -17257.648 -14167.672 -6.3654398e-09 0.046624651 3.2954327e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90324 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 3763.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074927706 0.042849408 0.10893375) to (5.9288781 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10893375) to (5.9288781 3.5890484 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146132e-05 estimated relative force accuracy = 1.7463022e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 661 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 661 0.024565284 -4.6770572 -15275.482 -18031.266 -14992.473 -5.6788244e-09 -0.13069535 5.1071732e-09 -4.6770572 -15275.482 -18031.266 -14992.473 -5.6788244e-09 -0.13069535 5.1071732e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 20.239843142147520894 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074554931 0.04286007 0.10896086) to (5.8993812 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10896086) to (5.8993812 3.5711925 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 661 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0 -4.67752 28.308859 -2037.35 2069.7607 -3.3967714e-09 -0.061138188 1.0264376e-09 -4.67752 28.308859 -2037.35 2069.7607 -3.3967714e-09 -0.061138188 1.0264376e-09 662 0 -4.67752 28.308859 -2037.35 2069.7607 -4.8972665e-09 -0.061138187 1.4037207e-09 -4.67752 28.308859 -2037.35 2069.7607 -4.8972665e-09 -0.061138187 1.4037207e-09 Loop time of 0.0279584 on 1 procs for 1 steps with 24 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 = -4.67751995503729 -4.67751995503729 -4.67751995503729 Force two-norm initial, final = 0.25360588 0.25360588 Force max component initial, final = 0.18072735 0.18072735 Final line search alpha, max atom move = 4.32281e-06 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025199 | 0.025199 | 0.025199 | 0.0 | 90.13 Bond | 4.008e-06 | 4.008e-06 | 4.008e-06 | 0.0 | 0.01 Kspace | 4.0267e-05 | 4.0267e-05 | 4.0267e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 4.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.893e-06 | 1.893e-06 | 1.893e-06 | 0.0 | 0.01 Other | | 0.001464 | | | 5.24 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 662 0.002914908 -4.67752 28.308832 -2037.35 2069.7606 -8.0274564e-09 -0.061138128 1.2675355e-09 -4.67752 28.308832 -2037.35 2069.7606 -8.0274564e-09 -0.061138128 1.2675355e-09 674 0.0028344352 -4.6775188 27.342638 -2040.8094 2069.5826 -5.4393208e-09 0.056047201 6.6926839e-09 -4.6775188 27.342638 -2040.8094 2069.5826 -5.4393208e-09 0.056047201 6.6926839e-09 Loop time of 0.0406557 on 1 procs for 12 steps with 24 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 = -4.67751995503668 -4.67751841826488 -4.67751884462136 Force two-norm initial, final = 0.0099882089 0.0099267419 Force max component initial, final = 0.002914908 0.0028344352 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 | 0.038515 | 0.038515 | 0.038515 | 0.0 | 94.74 Bond | 4.328e-06 | 4.328e-06 | 4.328e-06 | 0.0 | 0.01 Kspace | 6.1195e-05 | 6.1195e-05 | 6.1195e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 4.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001822 | | | 0.45 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (0.074182156 0.042646836 0.10841877) to (5.8698843 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10841877) to (5.8698843 3.5533365 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.8150006e-16) triclinic box = (0.074182156 0.042433602 0.10787667) to (5.8698843 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919011 estimated absolute RMS force accuracy = 2.5402176e-05 estimated relative force accuracy = 1.7640835e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.028452683 -4.6770453 16475.333 15131.264 20387.31 2.6404091e-09 0.078409119 5.055341e-09 -4.6770453 16475.333 15131.264 20387.31 2.6404091e-09 0.078409119 5.055341e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074200795 0.042433602 0.10787667) to (5.8713591 3.5533365 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10787667) to (5.8713591 3.5542293 6.8805244) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7311636e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3606872e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7959256e-16) triclinic box = (0.074200795 0.042444263 0.10790378) to (5.8713591 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918762 estimated absolute RMS force accuracy = 2.5395682e-05 estimated relative force accuracy = 1.7636325e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.027108859 -4.6771129 15621.689 14240.327 19434.647 -8.6164037e-10 0.025066458 1.1360985e-08 -4.6771129 15621.689 14240.327 19434.647 -8.6164037e-10 0.025066458 1.1360985e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074219434 0.042444263 0.10790378) to (5.872834 3.5542293 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10790378) to (5.872834 3.5551221 6.8822532) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7326036e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.3610291e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7968794e-16) triclinic box = (0.074219434 0.042454925 0.10793088) to (5.872834 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918513 estimated absolute RMS force accuracy = 2.5389192e-05 estimated relative force accuracy = 1.7631818e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.025776626 -4.6771477 14772.793 13357.141 18495.169 -8.279773e-09 0.11996043 2.6500316e-09 -4.6771477 14772.793 13357.141 18495.169 -8.279773e-09 0.11996043 2.6500316e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92972 ave 92972 max 92972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92972 Ave neighs/atom = 3873.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074238073 0.042454925 0.10793088) to (5.8743088 3.5551221 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10793088) to (5.8743088 3.5560149 6.883982) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7340436e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.361371e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7978331e-16) triclinic box = (0.074238073 0.042465587 0.10795799) to (5.8743088 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918264 estimated absolute RMS force accuracy = 2.5382707e-05 estimated relative force accuracy = 1.7627314e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.02444461 -4.6771782 13934.451 12477.418 17560.83 -1.1027825e-08 -0.2597684 5.8732632e-09 -4.6771782 13934.451 12477.418 17560.83 -1.1027825e-08 -0.2597684 5.8732632e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92868 ave 92868 max 92868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92868 Ave neighs/atom = 3869.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074256711 0.042465587 0.10795799) to (5.8757837 3.5560149 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10795799) to (5.8757837 3.5569077 6.8857107) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7354836e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3617128e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7987869e-16) triclinic box = (0.074256711 0.042476248 0.10798509) to (5.8757837 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918016 estimated absolute RMS force accuracy = 2.5376226e-05 estimated relative force accuracy = 1.7622814e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.023102598 -4.6772335 13088.222 11597.258 16614.329 4.5578947e-09 0.14040181 5.1038193e-09 -4.6772335 13088.222 11597.258 16614.329 4.5578947e-09 0.14040181 5.1038193e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07427535 0.042476248 0.10798509) to (5.8772585 3.5569077 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.10798509) to (5.8772585 3.5578005 6.8874395) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7369236e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3620547e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.7997406e-16) triclinic box = (0.07427535 0.04248691 0.1080122) to (5.8772585 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917767 estimated absolute RMS force accuracy = 2.5369751e-05 estimated relative force accuracy = 1.7618317e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.021766937 -4.6772593 12250.188 10724.883 15688.657 -3.3049716e-09 -0.04134048 5.5927628e-09 -4.6772593 12250.188 10724.883 15688.657 -3.3049716e-09 -0.04134048 5.5927628e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92732 ave 92732 max 92732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92732 Ave neighs/atom = 3863.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074293989 0.04248691 0.1080122) to (5.8787333 3.5578005 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080122) to (5.8787333 3.5586933 6.8891683) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7383635e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3623966e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8006944e-16) triclinic box = (0.074293989 0.042497572 0.1080393) to (5.8787333 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917518 estimated absolute RMS force accuracy = 2.536328e-05 estimated relative force accuracy = 1.7613823e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.020433826 -4.6772913 11416.874 9850.1067 14758.116 -7.414141e-09 -0.069775676 -2.7982167e-09 -4.6772913 11416.874 9850.1067 14758.116 -7.414141e-09 -0.069775676 -2.7982167e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074312628 0.042497572 0.1080393) to (5.8802082 3.5586933 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080393) to (5.8802082 3.5595861 6.8908971) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7398035e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3627385e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8016481e-16) triclinic box = (0.074312628 0.042508234 0.1080664) to (5.8802082 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891727 estimated absolute RMS force accuracy = 2.5356814e-05 estimated relative force accuracy = 1.7609333e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.019104035 -4.6773263 10581.114 8983.6819 13826.498 -8.943942e-10 -0.17493376 8.3385906e-09 -4.6773263 10581.114 8983.6819 13826.498 -8.943942e-10 -0.17493376 8.3385906e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 3859.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074331266 0.042508234 0.1080664) to (5.881683 3.5595861 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.1080664) to (5.881683 3.5604789 6.8926258) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7412435e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3630804e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8026019e-16) triclinic box = (0.074331266 0.042518895 0.10809351) to (5.881683 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917021 estimated absolute RMS force accuracy = 2.5350354e-05 estimated relative force accuracy = 1.7604846e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.017766852 -4.677349 9756.2928 8117.3835 12907.307 -5.760541e-09 -0.01895026 6.6203194e-09 -4.677349 9756.2928 8117.3835 12907.307 -5.760541e-09 -0.01895026 6.6203194e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074349905 0.042518895 0.10809351) to (5.8831579 3.5604789 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10809351) to (5.8831579 3.5613717 6.8943546) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7426835e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3634222e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8035556e-16) triclinic box = (0.074349905 0.042529557 0.10812061) to (5.8831579 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916772 estimated absolute RMS force accuracy = 2.5343897e-05 estimated relative force accuracy = 1.7600363e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0164298 -4.6773838 8925.9468 7249.58 11987.048 -3.335563e-10 -0.065173562 8.0285399e-09 -4.6773838 8925.9468 7249.58 11987.048 -3.335563e-10 -0.065173562 8.0285399e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92524 ave 92524 max 92524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92524 Ave neighs/atom = 3855.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074368544 0.042529557 0.10812061) to (5.8846327 3.5613717 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10812061) to (5.8846327 3.5622645 6.8960834) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7441235e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.3637641e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8045094e-16) triclinic box = (0.074368544 0.042540219 0.10814772) to (5.8846327 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916524 estimated absolute RMS force accuracy = 2.5337446e-05 estimated relative force accuracy = 1.7595883e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.015106542 -4.6774056 8101.4079 6393.259 11067.265 1.5496637e-08 -0.09075996 2.4546229e-09 -4.6774056 8101.4079 6393.259 11067.265 1.5496637e-08 -0.09075996 2.4546229e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92460 ave 92460 max 92460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92460 Ave neighs/atom = 3852.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074387183 0.042540219 0.10814772) to (5.8861076 3.5622645 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10814772) to (5.8861076 3.5631573 6.8978122) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7455635e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.364106e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8054631e-16) triclinic box = (0.074387183 0.04255088 0.10817482) to (5.8861076 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916276 estimated absolute RMS force accuracy = 2.5331e-05 estimated relative force accuracy = 1.7591406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.013774691 -4.6774148 7284.6866 5539.4147 10156.24 -7.5179419e-09 -0.020046929 1.0711436e-08 -4.6774148 7284.6866 5539.4147 10156.24 -7.5179419e-09 -0.020046929 1.0711436e-08 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92428 ave 92428 max 92428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92428 Ave neighs/atom = 3851.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074405821 0.04255088 0.10817482) to (5.8875824 3.5631573 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10817482) to (5.8875824 3.5640501 6.8995409) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7470035e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3644479e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8064169e-16) triclinic box = (0.074405821 0.042561542 0.10820193) to (5.8875824 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916027 estimated absolute RMS force accuracy = 2.5324558e-05 estimated relative force accuracy = 1.7586932e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.012440728 -4.6774488 6466.0934 4680.7869 9248.0095 -5.2426767e-09 0.078983557 4.5628e-09 -4.6774488 6466.0934 4680.7869 9248.0095 -5.2426767e-09 0.078983557 4.5628e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07442446 0.042561542 0.10820193) to (5.8890573 3.5640501 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10820193) to (5.8890573 3.5649429 6.9012697) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7484435e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3647898e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8073706e-16) triclinic box = (0.07442446 0.042572204 0.10822903) to (5.8890573 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915779 estimated absolute RMS force accuracy = 2.5318121e-05 estimated relative force accuracy = 1.7582462e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.011112415 -4.6774609 5649.234 3832.438 8335.5664 -7.1041467e-09 -0.12156864 2.1022692e-09 -4.6774609 5649.234 3832.438 8335.5664 -7.1041467e-09 -0.12156864 2.1022692e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074443099 0.042572204 0.10822903) to (5.8905321 3.5649429 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10822903) to (5.8905321 3.5658357 6.9029985) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7498835e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3651317e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8083244e-16) triclinic box = (0.074443099 0.042582866 0.10825614) to (5.8905321 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915531 estimated absolute RMS force accuracy = 2.5311689e-05 estimated relative force accuracy = 1.7577995e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.009789674 -4.6774718 4840.8453 2985.4208 7433.5186 -6.8959755e-09 -0.089721246 1.2639682e-08 -4.6774718 4840.8453 2985.4208 7433.5186 -6.8959755e-09 -0.089721246 1.2639682e-08 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92252 ave 92252 max 92252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92252 Ave neighs/atom = 3843.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074461737 0.042582866 0.10825614) to (5.8920069 3.5658357 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10825614) to (5.8920069 3.5667285 6.9047273) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7513235e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3654735e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8092781e-16) triclinic box = (0.074461737 0.042593527 0.10828324) to (5.8920069 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915283 estimated absolute RMS force accuracy = 2.5305262e-05 estimated relative force accuracy = 1.7573532e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0084568609 -4.6774876 4029.8101 2137.8514 6533.8638 -9.7399301e-10 0.0068988825 8.0995254e-09 -4.6774876 4029.8101 2137.8514 6533.8638 -9.7399301e-10 0.0068988825 8.0995254e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92220 ave 92220 max 92220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92220 Ave neighs/atom = 3842.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074480376 0.042593527 0.10828324) to (5.8934818 3.5667285 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10828324) to (5.8934818 3.5676213 6.906456) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7527635e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3658154e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8102319e-16) triclinic box = (0.074480376 0.042604189 0.10831035) to (5.8934818 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915035 estimated absolute RMS force accuracy = 2.529884e-05 estimated relative force accuracy = 1.7569072e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0072366873 -4.6774891 3226.0151 1297.4034 5634.0006 -1.8323901e-08 0.12517673 1.2379332e-08 -4.6774891 3226.0151 1297.4034 5634.0006 -1.8323901e-08 0.12517673 1.2379332e-08 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074499015 0.042604189 0.10831035) to (5.8949566 3.5676213 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10831035) to (5.8949566 3.5685141 6.9081848) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7542034e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3661573e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8111856e-16) triclinic box = (0.074499015 0.042614851 0.10833745) to (5.8949566 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914787 estimated absolute RMS force accuracy = 2.5292422e-05 estimated relative force accuracy = 1.7564615e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0061256583 -4.6775074 2419.9242 458.10917 4736.0771 -1.0755058e-08 0.040503816 3.9927918e-09 -4.6775074 2419.9242 458.10917 4736.0771 -1.0755058e-08 0.040503816 3.9927918e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074517654 0.042614851 0.10833745) to (5.8964315 3.5685141 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10833745) to (5.8964315 3.5694069 6.9099136) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7556434e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3664992e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8121394e-16) triclinic box = (0.074517654 0.042625512 0.10836456) to (5.8964315 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914539 estimated absolute RMS force accuracy = 2.528601e-05 estimated relative force accuracy = 1.7560162e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0050240754 -4.677508 1621.4619 -377.25627 3849.8909 -1.1282539e-08 0.066759092 1.1058823e-09 -4.677508 1621.4619 -377.25627 3849.8909 -1.1282539e-08 0.066759092 1.1058823e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074536292 0.042625512 0.10836456) to (5.8979063 3.5694069 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10836456) to (5.8979063 3.5702997 6.9116424) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7570834e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3668411e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8130931e-16) triclinic box = (0.074536292 0.042636174 0.10839166) to (5.8979063 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914291 estimated absolute RMS force accuracy = 2.5279602e-05 estimated relative force accuracy = 1.7555712e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0039420582 -4.6775081 825.65257 -1211.1002 2957.2344 9.5514945e-09 -0.10654395 1.4357406e-08 -4.6775081 825.65257 -1211.1002 2957.2344 9.5514945e-09 -0.10654395 1.4357406e-08 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 3830.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074554931 0.042636174 0.10839166) to (5.8993812 3.5702997 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10839166) to (5.8993812 3.5711925 6.9133711) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7585234e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3671829e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8140469e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0028344304 -4.6775188 27.342638 -2040.8094 2069.5826 -9.5630369e-09 0.056047397 7.637199e-09 -4.6775188 27.342638 -2040.8094 2069.5826 -9.5630369e-09 0.056047397 7.637199e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07457357 0.042646836 0.10841877) to (5.900856 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10841877) to (5.900856 3.5720853 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3675248e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8150006e-16) triclinic box = (0.07457357 0.042657498 0.10844587) to (5.900856 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913795 estimated absolute RMS force accuracy = 2.52668e-05 estimated relative force accuracy = 1.7546821e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0020523934 -4.6775145 -763.58252 -2869.8704 1190.7195 -2.6963521e-05 -0.030822349 -2.7793407e-06 -4.6775145 -763.58252 -2869.8704 1190.7195 -2.6963521e-05 -0.030822349 -2.7793407e-06 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91764 ave 91764 max 91764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91764 Ave neighs/atom = 3823.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074592209 0.042657498 0.10844587) to (5.9023309 3.5720853 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10844587) to (5.9023309 3.5729781 6.9168287) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7614034e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3678667e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8159544e-16) triclinic box = (0.074592209 0.042668159 0.10847298) to (5.9023309 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913547 estimated absolute RMS force accuracy = 2.5260406e-05 estimated relative force accuracy = 1.7542381e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0019865531 -4.6775005 -1550.5431 -3691.4505 313.55903 -3.8638889e-09 -0.21356164 1.1612087e-08 -4.6775005 -1550.5431 -3691.4505 313.55903 -3.8638889e-09 -0.21356164 1.1612087e-08 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91724 ave 91724 max 91724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91724 Ave neighs/atom = 3821.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074610847 0.042668159 0.10847298) to (5.9038057 3.5729781 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10847298) to (5.9038057 3.5738709 6.9185575) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7628434e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3682086e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8169081e-16) triclinic box = (0.074610847 0.042678821 0.10850008) to (5.9038057 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189133 estimated absolute RMS force accuracy = 2.5254017e-05 estimated relative force accuracy = 1.7537944e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0021510334 -4.6775171 -2341.4345 -4515.0219 -570.27843 -8.3866042e-09 -0.14974906 -7.5552469e-11 -4.6775171 -2341.4345 -4515.0219 -570.27843 -8.3866042e-09 -0.14974906 -7.5552469e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074629486 0.042678821 0.10850008) to (5.9052806 3.5738709 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10850008) to (5.9052806 3.5747637 6.9202862) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7642834e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3685505e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8178619e-16) triclinic box = (0.074629486 0.042689483 0.10852718) to (5.9052806 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913052 estimated absolute RMS force accuracy = 2.5247633e-05 estimated relative force accuracy = 1.7533511e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0034773754 -4.6774859 -3118.8721 -5332.55 -1436.3451 -1.537681e-08 0.19356366 3.7084334e-09 -4.6774859 -3118.8721 -5332.55 -1436.3451 -1.537681e-08 0.19356366 3.7084334e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074648125 0.042689483 0.10852718) to (5.9067554 3.5747637 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10852718) to (5.9067554 3.5756565 6.922015) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7657234e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3688923e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8188156e-16) triclinic box = (0.074648125 0.042700144 0.10855429) to (5.9067554 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912804 estimated absolute RMS force accuracy = 2.5241254e-05 estimated relative force accuracy = 1.7529081e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0047920602 -4.6774877 -3902.2202 -6149.4632 -2308.6967 2.7188363e-09 -0.063809893 3.4558327e-09 -4.6774877 -3902.2202 -6149.4632 -2308.6967 2.7188363e-09 -0.063809893 3.4558327e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074666764 0.042700144 0.10855429) to (5.9082302 3.5756565 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10855429) to (5.9082302 3.5765493 6.9237438) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7671634e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3692342e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8197694e-16) triclinic box = (0.074666764 0.042710806 0.10858139) to (5.9082302 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912557 estimated absolute RMS force accuracy = 2.5234879e-05 estimated relative force accuracy = 1.7524654e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0061114957 -4.6774758 -4682.6264 -6959.8116 -3175.9124 7.7304454e-09 0.048111233 -2.8572273e-09 -4.6774758 -4682.6264 -6959.8116 -3175.9124 7.7304454e-09 0.048111233 -2.8572273e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074685402 0.042710806 0.10858139) to (5.9097051 3.5765493 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.10858139) to (5.9097051 3.5774421 6.9254726) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7686034e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.3695761e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8207231e-16) triclinic box = (0.074685402 0.042721468 0.1086085) to (5.9097051 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912309 estimated absolute RMS force accuracy = 2.522851e-05 estimated relative force accuracy = 1.752023e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0074393611 -4.6774527 -5453.0699 -7768.9619 -4041.0434 -2.5819959e-09 -0.41099431 8.0713357e-09 -4.6774527 -5453.0699 -7768.9619 -4041.0434 -2.5819959e-09 -0.41099431 8.0713357e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91388 ave 91388 max 91388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91388 Ave neighs/atom = 3807.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074704041 0.042721468 0.1086085) to (5.9111799 3.5774421 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086085) to (5.9111799 3.5783349 6.9272013) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7700433e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.369918e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8216769e-16) triclinic box = (0.074704041 0.042732129 0.1086356) to (5.9111799 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912062 estimated absolute RMS force accuracy = 2.5222144e-05 estimated relative force accuracy = 1.751581e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.0087603518 -4.6774358 -6227.5522 -8576.902 -4895.9667 -4.2663008e-09 0.1141147 1.0814586e-08 -4.6774358 -6227.5522 -8576.902 -4895.9667 -4.2663008e-09 0.1141147 1.0814586e-08 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91212 ave 91212 max 91212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91212 Ave neighs/atom = 3800.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07472268 0.042732129 0.1086356) to (5.9126548 3.5783349 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.1086356) to (5.9126548 3.5792276 6.9289301) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7714833e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3702599e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8226306e-16) triclinic box = (0.07472268 0.042742791 0.10866271) to (5.9126548 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911815 estimated absolute RMS force accuracy = 2.5215784e-05 estimated relative force accuracy = 1.7511393e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.010069704 -4.6774169 -6995.7934 -9380.4803 -5756.6772 -7.8953783e-09 0.0058768865 6.818366e-09 -4.6774169 -6995.7934 -9380.4803 -5756.6772 -7.8953783e-09 0.0058768865 6.818366e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074741318 0.042742791 0.10866271) to (5.9141296 3.5792276 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10866271) to (5.9141296 3.5801204 6.9306589) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7729233e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3706018e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8235844e-16) triclinic box = (0.074741318 0.042753453 0.10868981) to (5.9141296 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911567 estimated absolute RMS force accuracy = 2.5209429e-05 estimated relative force accuracy = 1.7506979e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.011394222 -4.6773946 -7761.935 -10178.092 -6613.7348 -3.8282632e-09 0.044769102 6.7742594e-09 -4.6773946 -7761.935 -10178.092 -6613.7348 -3.8282632e-09 0.044769102 6.7742594e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91064 ave 91064 max 91064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91064 Ave neighs/atom = 3794.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074759957 0.042753453 0.10868981) to (5.9156045 3.5801204 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10868981) to (5.9156045 3.5810132 6.9323877) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7743633e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3709436e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8245381e-16) triclinic box = (0.074759957 0.042764115 0.10871692) to (5.9156045 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891132 estimated absolute RMS force accuracy = 2.5203078e-05 estimated relative force accuracy = 1.7502569e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.012716707 -4.6773714 -8525.7798 -10978.773 -7459.5917 -2.4393346e-09 -0.075660274 4.9111804e-09 -4.6773714 -8525.7798 -10978.773 -7459.5917 -2.4393346e-09 -0.075660274 4.9111804e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074778596 0.042764115 0.10871692) to (5.9170793 3.5810132 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10871692) to (5.9170793 3.581906 6.9341164) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7758033e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3712855e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8254919e-16) triclinic box = (0.074778596 0.042774776 0.10874402) to (5.9170793 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911073 estimated absolute RMS force accuracy = 2.5196732e-05 estimated relative force accuracy = 1.7498162e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.01402776 -4.6773439 -9286.7669 -11773.919 -8311.6449 -1.2953168e-08 0.13964588 7.8368875e-10 -4.6773439 -9286.7669 -11773.919 -8311.6449 -1.2953168e-08 0.13964588 7.8368875e-10 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90864 ave 90864 max 90864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90864 Ave neighs/atom = 3786 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074797235 0.042774776 0.10874402) to (5.9185542 3.581906 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10874402) to (5.9185542 3.5827988 6.9358452) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7772433e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3716274e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8264456e-16) triclinic box = (0.074797235 0.042785438 0.10877113) to (5.9185542 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910826 estimated absolute RMS force accuracy = 2.519039e-05 estimated relative force accuracy = 1.7493758e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.015347112 -4.677321 -10046.413 -12566.473 -9157.1141 -7.7694482e-09 0.10787788 9.3158685e-09 -4.677321 -10046.413 -12566.473 -9157.1141 -7.7694482e-09 0.10787788 9.3158685e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90788 ave 90788 max 90788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90788 Ave neighs/atom = 3782.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074815873 0.042785438 0.10877113) to (5.920029 3.5827988 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10877113) to (5.920029 3.5836916 6.937574) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7786833e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3719693e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8273994e-16) triclinic box = (0.074815873 0.0427961 0.10879823) to (5.920029 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910579 estimated absolute RMS force accuracy = 2.5184053e-05 estimated relative force accuracy = 1.7489357e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.016659089 -4.6772905 -10799.796 -13356.414 -9998.5699 -6.4131366e-09 0.16225021 -2.0996247e-09 -4.6772905 -10799.796 -13356.414 -9998.5699 -6.4131366e-09 0.16225021 -2.0996247e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074834512 0.0427961 0.10879823) to (5.9215039 3.5836916 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10879823) to (5.9215039 3.5845844 6.9393028) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7801233e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.3723112e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8283531e-16) triclinic box = (0.074834512 0.042806761 0.10882534) to (5.9215039 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910332 estimated absolute RMS force accuracy = 2.5177722e-05 estimated relative force accuracy = 1.748496e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.017980919 -4.6772381 -11551.639 -14139.236 -10839.069 -3.2200449e-09 0.032262716 -4.472631e-09 -4.6772381 -11551.639 -14139.236 -10839.069 -3.2200449e-09 0.032262716 -4.472631e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90628 ave 90628 max 90628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90628 Ave neighs/atom = 3776.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074853151 0.042806761 0.10882534) to (5.9229787 3.5845844 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10882534) to (5.9229787 3.5854772 6.9410315) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7815633e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.372653e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8293069e-16) triclinic box = (0.074853151 0.042817423 0.10885244) to (5.9229787 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910085 estimated absolute RMS force accuracy = 2.5171394e-05 estimated relative force accuracy = 1.7480566e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.019287522 -4.6772326 -12305.849 -14927.94 -11677.41 -2.5908951e-09 -0.010635331 9.6546381e-09 -4.6772326 -12305.849 -14927.94 -11677.41 -2.5908951e-09 -0.010635331 9.6546381e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07487179 0.042817423 0.10885244) to (5.9244535 3.5854772 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10885244) to (5.9244535 3.58637 6.9427603) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7830033e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3729949e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8302606e-16) triclinic box = (0.07487179 0.042828085 0.10887955) to (5.9244535 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909838 estimated absolute RMS force accuracy = 2.5165072e-05 estimated relative force accuracy = 1.7476175e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.020598113 -4.6771878 -13051.803 -15708.793 -12511.309 -4.2431062e-09 0.068035171 1.3944421e-08 -4.6771878 -13051.803 -15708.793 -12511.309 -4.2431062e-09 0.068035171 1.3944421e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074890428 0.042828085 0.10887955) to (5.9259284 3.58637 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10887955) to (5.9259284 3.5872628 6.9444891) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7844433e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3733368e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8312144e-16) triclinic box = (0.074890428 0.042838747 0.10890665) to (5.9259284 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909591 estimated absolute RMS force accuracy = 2.5158754e-05 estimated relative force accuracy = 1.7471788e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.02192012 -4.6771389 -13795.364 -16484.462 -13344.994 7.5479135e-10 -0.06690446 1.1337792e-08 -4.6771389 -13795.364 -16484.462 -13344.994 7.5479135e-10 -0.06690446 1.1337792e-08 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074909067 0.042838747 0.10890665) to (5.9274032 3.5872628 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10890665) to (5.9274032 3.5881556 6.9462179) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7858832e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3736787e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8321681e-16) triclinic box = (0.074909067 0.042849408 0.10893375) to (5.9274032 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909345 estimated absolute RMS force accuracy = 2.5152441e-05 estimated relative force accuracy = 1.7467403e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.023234173 -4.6771049 -14536.576 -17261.409 -14167.855 -8.8038933e-09 0.088568778 6.7605581e-09 -4.6771049 -14536.576 -17261.409 -14167.855 -8.8038933e-09 0.088568778 6.7605581e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90324 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 3763.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074927706 0.042849408 0.10893375) to (5.9288781 3.5881556 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10893375) to (5.9288781 3.5890484 6.9479466) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7873232e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3740206e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8331219e-16) triclinic box = (0.074927706 0.04286007 0.10896086) to (5.9288781 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909098 estimated absolute RMS force accuracy = 2.5146132e-05 estimated relative force accuracy = 1.7463022e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 20.64 | 20.64 | 20.64 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 674 0.024541003 -4.6770559 -15276.684 -18034.582 -14992.347 5.1737229e-09 -0.127733 1.0469112e-08 -4.6770559 -15276.684 -18034.582 -14992.347 5.1737229e-09 -0.127733 1.0469112e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90268 ave 90268 max 90268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90268 Ave neighs/atom = 3761.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 18.705308743755843182 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074554931 0.04286007 0.10896086) to (5.8993812 3.5890484 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10896086) to (5.8993812 3.5711925 6.9496754) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7887632e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3743624e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8340756e-16) triclinic box = (0.074554931 0.042646836 0.10841877) to (5.8993812 3.5711925 6.9150999) with tilt (5.7599634e-15 -1.3675248e-07 -3.8150006e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914043 estimated absolute RMS force accuracy = 2.5273198e-05 estimated relative force accuracy = 1.7551265e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 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) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_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 -4.6775188 27.342638 -2040.8094 2069.5826 -1.1532416e-08 0.056047419 8.4827497e-09 -4.6775188 27.342638 -2040.8094 2069.5826 -1.1532416e-08 0.056047419 8.4827497e-09 679 0 -4.6775202 10.790126 -1906.8919 1919.5671 -2.4520271e-09 -0.071676033 1.8922996e-10 -4.6775202 10.790126 -1906.8919 1919.5671 -2.4520271e-09 -0.071676033 1.8922996e-10 Loop time of 0.0685257 on 1 procs for 5 steps with 24 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 = -4.67751884462132 -4.6775202288003 -4.6775202288003 Force two-norm initial, final = 0.25380508 0.23626015 Force max component initial, final = 0.18071054 0.16759407 Final line search alpha, max atom move = 4.6615612e-06 7.8125e-07 Iterations, force evaluations = 5 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061471 | 0.061471 | 0.061471 | 0.0 | 89.71 Bond | 9.658e-06 | 9.658e-06 | 9.658e-06 | 0.0 | 0.01 Kspace | 9.7726e-05 | 9.7726e-05 | 9.7726e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030052 | 0.0030052 | 0.0030052 | 0.0 | 4.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.376e-06 | 4.376e-06 | 4.376e-06 | 0.0 | 0.01 Other | | 0.003938 | | | 5.75 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914042 estimated absolute RMS force accuracy = 2.5273178e-05 estimated relative force accuracy = 1.7551251e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 679 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) = 20.64 | 20.64 | 20.64 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 679 0.0040175855 -4.6775202 10.786001 -1906.8919 1919.5525 -1.1209182e-09 -0.071657183 2.9960924e-09 -4.6775202 10.786001 -1906.8919 1919.5525 -1.1209182e-09 -0.071657183 2.9960924e-09 702 0.0030278278 -4.6775193 2.3050957 -1941.032 1936.4579 1.9651414e-08 0.078557079 3.4594438e-09 -4.6775193 2.3050957 -1941.032 1936.4579 1.9651414e-08 0.078557079 3.4594438e-09 Loop time of 0.0733944 on 1 procs for 23 steps with 24 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 = -4.67752022880044 -4.67751882090378 -4.67751932641978 Force two-norm initial, final = 0.014612831 0.0099555269 Force max component initial, final = 0.0040175855 0.0030278278 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069389 | 0.069389 | 0.069389 | 0.0 | 94.54 Bond | 7.787e-06 | 7.787e-06 | 7.787e-06 | 0.0 | 0.01 Kspace | 0.00011024 | 0.00011024 | 0.00011024 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035974 | 0.0035974 | 0.0035974 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002899 | | | 0.39 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (0.074178815 0.042832136 0.10805716) to (5.8698876 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074178815 0.042617976 0.10805716) to (5.8698876 3.5531521 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074178815 0.042617976 0.10751687) to (5.8698876 3.5531521 6.8808842) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074178815 0.042617976 0.10751687) to (5.8698876 3.5531521 6.8808842) with tilt (4.4679112e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074178815 0.042617976 0.10751687) to (5.8698876 3.5531521 6.8808842) with tilt (4.4679112e-15 -1.3362205e-07 -6.7993588e-17) triclinic box = (0.074178815 0.042617976 0.10751687) to (5.8698876 3.5531521 6.8808842) with tilt (4.4679112e-15 -1.3362205e-07 -6.765362e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891901 estimated absolute RMS force accuracy = 2.5402156e-05 estimated relative force accuracy = 1.7640821e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.027980451 -4.6770482 16452.856 15234.698 20246.444 -1.0522175e-08 -0.07132909 1.070457e-08 -4.6770482 16452.856 15234.698 20246.444 -1.0522175e-08 -0.07132909 1.070457e-08 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93032 ave 93032 max 93032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93032 Ave neighs/atom = 3876.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074197453 0.042617976 0.10751687) to (5.8713625 3.5531521 6.8808842) with tilt (4.4679112e-15 -1.3362205e-07 -6.765362e-17) triclinic box = (0.074197453 0.042628684 0.10751687) to (5.8713625 3.5540449 6.8808842) with tilt (4.4679112e-15 -1.3362205e-07 -6.765362e-17) triclinic box = (0.074197453 0.042628684 0.10754389) to (5.8713625 3.5540449 6.8826131) with tilt (4.4679112e-15 -1.3362205e-07 -6.765362e-17) triclinic box = (0.074197453 0.042628684 0.10754389) to (5.8713625 3.5540449 6.8826131) with tilt (4.4690338e-15 -1.3362205e-07 -6.765362e-17) triclinic box = (0.074197453 0.042628684 0.10754389) to (5.8713625 3.5540449 6.8826131) with tilt (4.4690338e-15 -1.3365562e-07 -6.765362e-17) triclinic box = (0.074197453 0.042628684 0.10754389) to (5.8713625 3.5540449 6.8826131) with tilt (4.4690338e-15 -1.3365562e-07 -6.7670619e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918761 estimated absolute RMS force accuracy = 2.5395661e-05 estimated relative force accuracy = 1.7636311e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.026641271 -4.6771158 15597.788 14344.332 19296.984 2.8096403e-09 -0.0050812888 7.9211545e-09 -4.6771158 15597.788 14344.332 19296.984 2.8096403e-09 -0.0050812888 7.9211545e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92984 ave 92984 max 92984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92984 Ave neighs/atom = 3874.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074216091 0.042628684 0.10754389) to (5.8728373 3.5540449 6.8826131) with tilt (4.4690338e-15 -1.3365562e-07 -6.7670619e-17) triclinic box = (0.074216091 0.042639392 0.10754389) to (5.8728373 3.5549376 6.8826131) with tilt (4.4690338e-15 -1.3365562e-07 -6.7670619e-17) triclinic box = (0.074216091 0.042639392 0.1075709) to (5.8728373 3.5549376 6.8843419) with tilt (4.4690338e-15 -1.3365562e-07 -6.7670619e-17) triclinic box = (0.074216091 0.042639392 0.1075709) to (5.8728373 3.5549376 6.8843419) with tilt (4.4701564e-15 -1.3365562e-07 -6.7670619e-17) triclinic box = (0.074216091 0.042639392 0.1075709) to (5.8728373 3.5549376 6.8843419) with tilt (4.4701564e-15 -1.336892e-07 -6.7670619e-17) triclinic box = (0.074216091 0.042639392 0.1075709) to (5.8728373 3.5549376 6.8843419) with tilt (4.4701564e-15 -1.336892e-07 -6.7687617e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918513 estimated absolute RMS force accuracy = 2.5389171e-05 estimated relative force accuracy = 1.7631804e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.025310602 -4.6771469 14750.526 13460.582 18360.27 -2.3852927e-09 0.081691455 1.865661e-09 -4.6771469 14750.526 13460.582 18360.27 -2.3852927e-09 0.081691455 1.865661e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92972 ave 92972 max 92972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92972 Ave neighs/atom = 3873.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074234729 0.042639392 0.1075709) to (5.8743121 3.5549376 6.8843419) with tilt (4.4701564e-15 -1.336892e-07 -6.7687617e-17) triclinic box = (0.074234729 0.0426501 0.1075709) to (5.8743121 3.5558304 6.8843419) with tilt (4.4701564e-15 -1.336892e-07 -6.7687617e-17) triclinic box = (0.074234729 0.0426501 0.10759792) to (5.8743121 3.5558304 6.8860708) with tilt (4.4701564e-15 -1.336892e-07 -6.7687617e-17) triclinic box = (0.074234729 0.0426501 0.10759792) to (5.8743121 3.5558304 6.8860708) with tilt (4.471279e-15 -1.336892e-07 -6.7687617e-17) triclinic box = (0.074234729 0.0426501 0.10759792) to (5.8743121 3.5558304 6.8860708) with tilt (4.471279e-15 -1.3372277e-07 -6.7687617e-17) triclinic box = (0.074234729 0.0426501 0.10759792) to (5.8743121 3.5558304 6.8860708) with tilt (4.471279e-15 -1.3372277e-07 -6.7704615e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918264 estimated absolute RMS force accuracy = 2.5382686e-05 estimated relative force accuracy = 1.76273e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.023977838 -4.6771827 13910.732 12580.528 17420.371 -1.1721743e-08 -0.050314961 2.2817682e-09 -4.6771827 13910.732 12580.528 17420.371 -1.1721743e-08 -0.050314961 2.2817682e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92868 ave 92868 max 92868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92868 Ave neighs/atom = 3869.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074253366 0.0426501 0.10759792) to (5.875787 3.5558304 6.8860708) with tilt (4.471279e-15 -1.3372277e-07 -6.7704615e-17) triclinic box = (0.074253366 0.042660808 0.10759792) to (5.875787 3.5567231 6.8860708) with tilt (4.471279e-15 -1.3372277e-07 -6.7704615e-17) triclinic box = (0.074253366 0.042660808 0.10762493) to (5.875787 3.5567231 6.8877997) with tilt (4.471279e-15 -1.3372277e-07 -6.7704615e-17) triclinic box = (0.074253366 0.042660808 0.10762493) to (5.875787 3.5567231 6.8877997) with tilt (4.4724016e-15 -1.3372277e-07 -6.7704615e-17) triclinic box = (0.074253366 0.042660808 0.10762493) to (5.875787 3.5567231 6.8877997) with tilt (4.4724016e-15 -1.3375634e-07 -6.7704615e-17) triclinic box = (0.074253366 0.042660808 0.10762493) to (5.875787 3.5567231 6.8877997) with tilt (4.4724016e-15 -1.3375634e-07 -6.7721614e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918015 estimated absolute RMS force accuracy = 2.5376206e-05 estimated relative force accuracy = 1.76228e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.02263679 -4.6772372 13063.568 11699.384 16477.302 -2.07183e-09 -0.20153816 -6.5065082e-10 -4.6772372 13063.568 11699.384 16477.302 -2.07183e-09 -0.20153816 -6.5065082e-10 Loop time of 5.21e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92772 ave 92772 max 92772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92772 Ave neighs/atom = 3865.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074272004 0.042660808 0.10762493) to (5.8772618 3.5567231 6.8877997) with tilt (4.4724016e-15 -1.3375634e-07 -6.7721614e-17) triclinic box = (0.074272004 0.042671516 0.10762493) to (5.8772618 3.5576159 6.8877997) with tilt (4.4724016e-15 -1.3375634e-07 -6.7721614e-17) triclinic box = (0.074272004 0.042671516 0.10765195) to (5.8772618 3.5576159 6.8895285) with tilt (4.4724016e-15 -1.3375634e-07 -6.7721614e-17) triclinic box = (0.074272004 0.042671516 0.10765195) to (5.8772618 3.5576159 6.8895285) with tilt (4.4735241e-15 -1.3375634e-07 -6.7721614e-17) triclinic box = (0.074272004 0.042671516 0.10765195) to (5.8772618 3.5576159 6.8895285) with tilt (4.4735241e-15 -1.3378992e-07 -6.7721614e-17) triclinic box = (0.074272004 0.042671516 0.10765195) to (5.8772618 3.5576159 6.8895285) with tilt (4.4735241e-15 -1.3378992e-07 -6.7738612e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917766 estimated absolute RMS force accuracy = 2.536973e-05 estimated relative force accuracy = 1.7618303e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.021302257 -4.6772542 12227.641 10830.165 15554.037 -4.4176071e-10 -0.17991674 3.8696912e-09 -4.6772542 12227.641 10830.165 15554.037 -4.4176071e-10 -0.17991674 3.8696912e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92724 ave 92724 max 92724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92724 Ave neighs/atom = 3863.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074290642 0.042671516 0.10765195) to (5.8787367 3.5576159 6.8895285) with tilt (4.4735241e-15 -1.3378992e-07 -6.7738612e-17) triclinic box = (0.074290642 0.042682224 0.10765195) to (5.8787367 3.5585086 6.8895285) with tilt (4.4735241e-15 -1.3378992e-07 -6.7738612e-17) triclinic box = (0.074290642 0.042682224 0.10767896) to (5.8787367 3.5585086 6.8912574) with tilt (4.4735241e-15 -1.3378992e-07 -6.7738612e-17) triclinic box = (0.074290642 0.042682224 0.10767896) to (5.8787367 3.5585086 6.8912574) with tilt (4.4746467e-15 -1.3378992e-07 -6.7738612e-17) triclinic box = (0.074290642 0.042682224 0.10767896) to (5.8787367 3.5585086 6.8912574) with tilt (4.4746467e-15 -1.3382349e-07 -6.7738612e-17) triclinic box = (0.074290642 0.042682224 0.10767896) to (5.8787367 3.5585086 6.8912574) with tilt (4.4746467e-15 -1.3382349e-07 -6.7755611e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917517 estimated absolute RMS force accuracy = 2.536326e-05 estimated relative force accuracy = 1.7613809e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.019973176 -4.6772984 11393.901 9951.3649 14617.672 3.2639805e-09 -0.085904142 3.7001716e-09 -4.6772984 11393.901 9951.3649 14617.672 3.2639805e-09 -0.085904142 3.7001716e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07430928 0.042682224 0.10767896) to (5.8802115 3.5585086 6.8912574) with tilt (4.4746467e-15 -1.3382349e-07 -6.7755611e-17) triclinic box = (0.07430928 0.042692932 0.10767896) to (5.8802115 3.5594014 6.8912574) with tilt (4.4746467e-15 -1.3382349e-07 -6.7755611e-17) triclinic box = (0.07430928 0.042692932 0.10770597) to (5.8802115 3.5594014 6.8929863) with tilt (4.4746467e-15 -1.3382349e-07 -6.7755611e-17) triclinic box = (0.07430928 0.042692932 0.10770597) to (5.8802115 3.5594014 6.8929863) with tilt (4.4757693e-15 -1.3382349e-07 -6.7755611e-17) triclinic box = (0.07430928 0.042692932 0.10770597) to (5.8802115 3.5594014 6.8929863) with tilt (4.4757693e-15 -1.3385706e-07 -6.7755611e-17) triclinic box = (0.07430928 0.042692932 0.10770597) to (5.8802115 3.5594014 6.8929863) with tilt (4.4757693e-15 -1.3385706e-07 -6.7772609e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917269 estimated absolute RMS force accuracy = 2.5356794e-05 estimated relative force accuracy = 1.7609319e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.018639519 -4.6773317 10557.076 9086.2616 13690.794 -6.7013961e-09 -0.058337708 5.0386762e-09 -4.6773317 10557.076 9086.2616 13690.794 -6.7013961e-09 -0.058337708 5.0386762e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 3859.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074327918 0.042692932 0.10770597) to (5.8816864 3.5594014 6.8929863) with tilt (4.4757693e-15 -1.3385706e-07 -6.7772609e-17) triclinic box = (0.074327918 0.04270364 0.10770597) to (5.8816864 3.5602941 6.8929863) with tilt (4.4757693e-15 -1.3385706e-07 -6.7772609e-17) triclinic box = (0.074327918 0.04270364 0.10773299) to (5.8816864 3.5602941 6.8947151) with tilt (4.4757693e-15 -1.3385706e-07 -6.7772609e-17) triclinic box = (0.074327918 0.04270364 0.10773299) to (5.8816864 3.5602941 6.8947151) with tilt (4.4768919e-15 -1.3385706e-07 -6.7772609e-17) triclinic box = (0.074327918 0.04270364 0.10773299) to (5.8816864 3.5602941 6.8947151) with tilt (4.4768919e-15 -1.3389064e-07 -6.7772609e-17) triclinic box = (0.074327918 0.04270364 0.10773299) to (5.8816864 3.5602941 6.8947151) with tilt (4.4768919e-15 -1.3389064e-07 -6.7789607e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891702 estimated absolute RMS force accuracy = 2.5350333e-05 estimated relative force accuracy = 1.7604832e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.017302336 -4.6773503 9733.3946 8220.7267 12768.471 5.6822909e-09 0.013302042 2.4261279e-09 -4.6773503 9733.3946 8220.7267 12768.471 5.6822909e-09 0.013302042 2.4261279e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074346556 0.04270364 0.10773299) to (5.8831612 3.5602941 6.8947151) with tilt (4.4768919e-15 -1.3389064e-07 -6.7789607e-17) triclinic box = (0.074346556 0.042714348 0.10773299) to (5.8831612 3.5611869 6.8947151) with tilt (4.4768919e-15 -1.3389064e-07 -6.7789607e-17) triclinic box = (0.074346556 0.042714348 0.10776) to (5.8831612 3.5611869 6.896444) with tilt (4.4768919e-15 -1.3389064e-07 -6.7789607e-17) triclinic box = (0.074346556 0.042714348 0.10776) to (5.8831612 3.5611869 6.896444) with tilt (4.4780145e-15 -1.3389064e-07 -6.7789607e-17) triclinic box = (0.074346556 0.042714348 0.10776) to (5.8831612 3.5611869 6.896444) with tilt (4.4780145e-15 -1.3392421e-07 -6.7789607e-17) triclinic box = (0.074346556 0.042714348 0.10776) to (5.8831612 3.5611869 6.896444) with tilt (4.4780145e-15 -1.3392421e-07 -6.7806606e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916772 estimated absolute RMS force accuracy = 2.5343877e-05 estimated relative force accuracy = 1.7600349e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.015970511 -4.6773882 8902.1546 7351.1375 11851.6 9.8336577e-09 0.085486661 4.5062043e-09 -4.6773882 8902.1546 7351.1375 11851.6 9.8336577e-09 0.085486661 4.5062043e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92516 ave 92516 max 92516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92516 Ave neighs/atom = 3854.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074365194 0.042714348 0.10776) to (5.8846361 3.5611869 6.896444) with tilt (4.4780145e-15 -1.3392421e-07 -6.7806606e-17) triclinic box = (0.074365194 0.042725056 0.10776) to (5.8846361 3.5620796 6.896444) with tilt (4.4780145e-15 -1.3392421e-07 -6.7806606e-17) triclinic box = (0.074365194 0.042725056 0.10778702) to (5.8846361 3.5620796 6.8981729) with tilt (4.4780145e-15 -1.3392421e-07 -6.7806606e-17) triclinic box = (0.074365194 0.042725056 0.10778702) to (5.8846361 3.5620796 6.8981729) with tilt (4.4791371e-15 -1.3392421e-07 -6.7806606e-17) triclinic box = (0.074365194 0.042725056 0.10778702) to (5.8846361 3.5620796 6.8981729) with tilt (4.4791371e-15 -1.3395778e-07 -6.7806606e-17) triclinic box = (0.074365194 0.042725056 0.10778702) to (5.8846361 3.5620796 6.8981729) with tilt (4.4791371e-15 -1.3395778e-07 -6.7823604e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916523 estimated absolute RMS force accuracy = 2.5337426e-05 estimated relative force accuracy = 1.7595868e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.014648719 -4.6774101 8077.9044 6496.5642 10929.188 -3.9901649e-09 0.09728572 -1.373816e-10 -4.6774101 8077.9044 6496.5642 10929.188 -3.9901649e-09 0.09728572 -1.373816e-10 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92452 ave 92452 max 92452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92452 Ave neighs/atom = 3852.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074383832 0.042725056 0.10778702) to (5.8861109 3.5620796 6.8981729) with tilt (4.4791371e-15 -1.3395778e-07 -6.7823604e-17) triclinic box = (0.074383832 0.042735764 0.10778702) to (5.8861109 3.5629724 6.8981729) with tilt (4.4791371e-15 -1.3395778e-07 -6.7823604e-17) triclinic box = (0.074383832 0.042735764 0.10781403) to (5.8861109 3.5629724 6.8999017) with tilt (4.4791371e-15 -1.3395778e-07 -6.7823604e-17) triclinic box = (0.074383832 0.042735764 0.10781403) to (5.8861109 3.5629724 6.8999017) with tilt (4.4802597e-15 -1.3395778e-07 -6.7823604e-17) triclinic box = (0.074383832 0.042735764 0.10781403) to (5.8861109 3.5629724 6.8999017) with tilt (4.4802597e-15 -1.3399136e-07 -6.7823604e-17) triclinic box = (0.074383832 0.042735764 0.10781403) to (5.8861109 3.5629724 6.8999017) with tilt (4.4802597e-15 -1.3399136e-07 -6.7840603e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916275 estimated absolute RMS force accuracy = 2.533098e-05 estimated relative force accuracy = 1.7591392e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.013314076 -4.6774105 7261.5899 5642.9247 10022.408 -5.0275104e-09 0.1131934 9.3899836e-09 -4.6774105 7261.5899 5642.9247 10022.408 -5.0275104e-09 0.1131934 9.3899836e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92396 ave 92396 max 92396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92396 Ave neighs/atom = 3849.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07440247 0.042735764 0.10781403) to (5.8875858 3.5629724 6.8999017) with tilt (4.4802597e-15 -1.3399136e-07 -6.7840603e-17) triclinic box = (0.07440247 0.042746472 0.10781403) to (5.8875858 3.5638652 6.8999017) with tilt (4.4802597e-15 -1.3399136e-07 -6.7840603e-17) triclinic box = (0.07440247 0.042746472 0.10784105) to (5.8875858 3.5638652 6.9016306) with tilt (4.4802597e-15 -1.3399136e-07 -6.7840603e-17) triclinic box = (0.07440247 0.042746472 0.10784105) to (5.8875858 3.5638652 6.9016306) with tilt (4.4813823e-15 -1.3399136e-07 -6.7840603e-17) triclinic box = (0.07440247 0.042746472 0.10784105) to (5.8875858 3.5638652 6.9016306) with tilt (4.4813823e-15 -1.3402493e-07 -6.7840603e-17) triclinic box = (0.07440247 0.042746472 0.10784105) to (5.8875858 3.5638652 6.9016306) with tilt (4.4813823e-15 -1.3402493e-07 -6.7857601e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916027 estimated absolute RMS force accuracy = 2.5324538e-05 estimated relative force accuracy = 1.7586918e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.011980794 -4.6774535 6441.4778 4780.6436 9106.8547 8.4072896e-09 -0.09632799 7.2328644e-09 -4.6774535 6441.4778 4780.6436 9106.8547 8.4072896e-09 -0.09632799 7.2328644e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074421107 0.042746472 0.10784105) to (5.8890606 3.5638652 6.9016306) with tilt (4.4813823e-15 -1.3402493e-07 -6.7857601e-17) triclinic box = (0.074421107 0.04275718 0.10784105) to (5.8890606 3.5647579 6.9016306) with tilt (4.4813823e-15 -1.3402493e-07 -6.7857601e-17) triclinic box = (0.074421107 0.04275718 0.10786806) to (5.8890606 3.5647579 6.9033594) with tilt (4.4813823e-15 -1.3402493e-07 -6.7857601e-17) triclinic box = (0.074421107 0.04275718 0.10786806) to (5.8890606 3.5647579 6.9033594) with tilt (4.4825049e-15 -1.3402493e-07 -6.7857601e-17) triclinic box = (0.074421107 0.04275718 0.10786806) to (5.8890606 3.5647579 6.9033594) with tilt (4.4825049e-15 -1.340585e-07 -6.7857601e-17) triclinic box = (0.074421107 0.04275718 0.10786806) to (5.8890606 3.5647579 6.9033594) with tilt (4.4825049e-15 -1.340585e-07 -6.7874599e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915778 estimated absolute RMS force accuracy = 2.5318101e-05 estimated relative force accuracy = 1.7582448e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.010733117 -4.6774638 5625.9284 3934.3747 8199.4217 1.1239157e-08 0.064160108 -2.218527e-09 -4.6774638 5625.9284 3934.3747 8199.4217 1.1239157e-08 0.064160108 -2.218527e-09 Loop time of 5.21e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074439745 0.04275718 0.10786806) to (5.8905355 3.5647579 6.9033594) with tilt (4.4825049e-15 -1.340585e-07 -6.7874599e-17) triclinic box = (0.074439745 0.042767888 0.10786806) to (5.8905355 3.5656507 6.9033594) with tilt (4.4825049e-15 -1.340585e-07 -6.7874599e-17) triclinic box = (0.074439745 0.042767888 0.10789507) to (5.8905355 3.5656507 6.9050883) with tilt (4.4825049e-15 -1.340585e-07 -6.7874599e-17) triclinic box = (0.074439745 0.042767888 0.10789507) to (5.8905355 3.5656507 6.9050883) with tilt (4.4836275e-15 -1.340585e-07 -6.7874599e-17) triclinic box = (0.074439745 0.042767888 0.10789507) to (5.8905355 3.5656507 6.9050883) with tilt (4.4836275e-15 -1.3409208e-07 -6.7874599e-17) triclinic box = (0.074439745 0.042767888 0.10789507) to (5.8905355 3.5656507 6.9050883) with tilt (4.4836275e-15 -1.3409208e-07 -6.7891598e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891553 estimated absolute RMS force accuracy = 2.5311669e-05 estimated relative force accuracy = 1.7577981e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0096143714 -4.6774725 4818.5483 3086.9974 7295.3628 -8.5883172e-09 0.010473203 2.5864487e-09 -4.6774725 4818.5483 3086.9974 7295.3628 -8.5883172e-09 0.010473203 2.5864487e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92284 ave 92284 max 92284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92284 Ave neighs/atom = 3845.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074458383 0.042767888 0.10789507) to (5.8920103 3.5656507 6.9050883) with tilt (4.4836275e-15 -1.3409208e-07 -6.7891598e-17) triclinic box = (0.074458383 0.042778596 0.10789507) to (5.8920103 3.5665434 6.9050883) with tilt (4.4836275e-15 -1.3409208e-07 -6.7891598e-17) triclinic box = (0.074458383 0.042778596 0.10792209) to (5.8920103 3.5665434 6.9068172) with tilt (4.4836275e-15 -1.3409208e-07 -6.7891598e-17) triclinic box = (0.074458383 0.042778596 0.10792209) to (5.8920103 3.5665434 6.9068172) with tilt (4.4847501e-15 -1.3409208e-07 -6.7891598e-17) triclinic box = (0.074458383 0.042778596 0.10792209) to (5.8920103 3.5665434 6.9068172) with tilt (4.4847501e-15 -1.3412565e-07 -6.7891598e-17) triclinic box = (0.074458383 0.042778596 0.10792209) to (5.8920103 3.5665434 6.9068172) with tilt (4.4847501e-15 -1.3412565e-07 -6.7908596e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915282 estimated absolute RMS force accuracy = 2.5305242e-05 estimated relative force accuracy = 1.7573518e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0085282398 -4.6774842 4007.3718 2240.6579 6398.6936 1.7941746e-09 0.026429196 -3.714071e-09 -4.6774842 4007.3718 2240.6579 6398.6936 1.7941746e-09 0.026429196 -3.714071e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074477021 0.042778596 0.10792209) to (5.8934851 3.5665434 6.9068172) with tilt (4.4847501e-15 -1.3412565e-07 -6.7908596e-17) triclinic box = (0.074477021 0.042789304 0.10792209) to (5.8934851 3.5674362 6.9068172) with tilt (4.4847501e-15 -1.3412565e-07 -6.7908596e-17) triclinic box = (0.074477021 0.042789304 0.1079491) to (5.8934851 3.5674362 6.908546) with tilt (4.4847501e-15 -1.3412565e-07 -6.7908596e-17) triclinic box = (0.074477021 0.042789304 0.1079491) to (5.8934851 3.5674362 6.908546) with tilt (4.4858726e-15 -1.3412565e-07 -6.7908596e-17) triclinic box = (0.074477021 0.042789304 0.1079491) to (5.8934851 3.5674362 6.908546) with tilt (4.4858726e-15 -1.3415922e-07 -6.7908596e-17) triclinic box = (0.074477021 0.042789304 0.1079491) to (5.8934851 3.5674362 6.908546) with tilt (4.4858726e-15 -1.3415922e-07 -6.7925595e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915034 estimated absolute RMS force accuracy = 2.529882e-05 estimated relative force accuracy = 1.7569058e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0074370631 -4.6774952 3202.4028 1399.2587 5497.5307 -2.8872217e-09 -0.039641353 -1.4551355e-09 -4.6774952 3202.4028 1399.2587 5497.5307 -2.8872217e-09 -0.039641353 -1.4551355e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 24 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 | | 8.22e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074495659 0.042789304 0.1079491) to (5.89496 3.5674362 6.908546) with tilt (4.4858726e-15 -1.3415922e-07 -6.7925595e-17) triclinic box = (0.074495659 0.042800012 0.1079491) to (5.89496 3.5683289 6.908546) with tilt (4.4858726e-15 -1.3415922e-07 -6.7925595e-17) triclinic box = (0.074495659 0.042800012 0.10797612) to (5.89496 3.5683289 6.9102749) with tilt (4.4858726e-15 -1.3415922e-07 -6.7925595e-17) triclinic box = (0.074495659 0.042800012 0.10797612) to (5.89496 3.5683289 6.9102749) with tilt (4.4869952e-15 -1.3415922e-07 -6.7925595e-17) triclinic box = (0.074495659 0.042800012 0.10797612) to (5.89496 3.5683289 6.9102749) with tilt (4.4869952e-15 -1.341928e-07 -6.7925595e-17) triclinic box = (0.074495659 0.042800012 0.10797612) to (5.89496 3.5683289 6.9102749) with tilt (4.4869952e-15 -1.341928e-07 -6.7942593e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914786 estimated absolute RMS force accuracy = 2.5292402e-05 estimated relative force accuracy = 1.7564601e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0063210691 -4.6775087 2397.5501 558.79373 4601.5065 -2.7120455e-09 0.042496918 1.5430242e-09 -4.6775087 2397.5501 558.79373 4601.5065 -2.7120455e-09 0.042496918 1.5430242e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 24 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92084 ave 92084 max 92084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92084 Ave neighs/atom = 3836.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074514297 0.042800012 0.10797612) to (5.8964348 3.5683289 6.9102749) with tilt (4.4869952e-15 -1.341928e-07 -6.7942593e-17) triclinic box = (0.074514297 0.04281072 0.10797612) to (5.8964348 3.5692217 6.9102749) with tilt (4.4869952e-15 -1.341928e-07 -6.7942593e-17) triclinic box = (0.074514297 0.04281072 0.10800313) to (5.8964348 3.5692217 6.9120038) with tilt (4.4869952e-15 -1.341928e-07 -6.7942593e-17) triclinic box = (0.074514297 0.04281072 0.10800313) to (5.8964348 3.5692217 6.9120038) with tilt (4.4881178e-15 -1.341928e-07 -6.7942593e-17) triclinic box = (0.074514297 0.04281072 0.10800313) to (5.8964348 3.5692217 6.9120038) with tilt (4.4881178e-15 -1.3422637e-07 -6.7942593e-17) triclinic box = (0.074514297 0.04281072 0.10800313) to (5.8964348 3.5692217 6.9120038) with tilt (4.4881178e-15 -1.3422637e-07 -6.7959591e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914538 estimated absolute RMS force accuracy = 2.5285989e-05 estimated relative force accuracy = 1.7560148e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0052215793 -4.6775097 1597.2515 -275.20013 3715.3875 -1.5343861e-08 -0.10023082 -1.2571514e-09 -4.6775097 1597.2515 -275.20013 3715.3875 -1.5343861e-08 -0.10023082 -1.2571514e-09 Loop time of 5.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91984 ave 91984 max 91984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91984 Ave neighs/atom = 3832.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074532935 0.04281072 0.10800313) to (5.8979097 3.5692217 6.9120038) with tilt (4.4881178e-15 -1.3422637e-07 -6.7959591e-17) triclinic box = (0.074532935 0.042821428 0.10800313) to (5.8979097 3.5701144 6.9120038) with tilt (4.4881178e-15 -1.3422637e-07 -6.7959591e-17) triclinic box = (0.074532935 0.042821428 0.10803015) to (5.8979097 3.5701144 6.9137326) with tilt (4.4881178e-15 -1.3422637e-07 -6.7959591e-17) triclinic box = (0.074532935 0.042821428 0.10803015) to (5.8979097 3.5701144 6.9137326) with tilt (4.4892404e-15 -1.3422637e-07 -6.7959591e-17) triclinic box = (0.074532935 0.042821428 0.10803015) to (5.8979097 3.5701144 6.9137326) with tilt (4.4892404e-15 -1.3425994e-07 -6.7959591e-17) triclinic box = (0.074532935 0.042821428 0.10803015) to (5.8979097 3.5701144 6.9137326) with tilt (4.4892404e-15 -1.3425994e-07 -6.797659e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891429 estimated absolute RMS force accuracy = 2.5279581e-05 estimated relative force accuracy = 1.7555698e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0041432407 -4.6775116 803.10245 -1111.374 2821.341 3.5626017e-09 0.051056276 8.3589873e-10 -4.6775116 803.10245 -1111.374 2821.341 3.5626017e-09 0.051056276 8.3589873e-10 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91932 ave 91932 max 91932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91932 Ave neighs/atom = 3830.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074551573 0.042821428 0.10803015) to (5.8993845 3.5701144 6.9137326) with tilt (4.4892404e-15 -1.3425994e-07 -6.797659e-17) triclinic box = (0.074551573 0.042832136 0.10803015) to (5.8993845 3.5710072 6.9137326) with tilt (4.4892404e-15 -1.3425994e-07 -6.797659e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.4892404e-15 -1.3425994e-07 -6.797659e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3425994e-07 -6.797659e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.797659e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914042 estimated absolute RMS force accuracy = 2.5273178e-05 estimated relative force accuracy = 1.7551251e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0030278326 -4.6775193 2.3050956 -1941.032 1936.4579 1.0268417e-08 0.078556829 2.1563119e-09 -4.6775193 2.3050956 -1941.032 1936.4579 1.0268417e-08 0.078556829 2.1563119e-09 Loop time of 4.8e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074570211 0.042832136 0.10805716) to (5.9008594 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074570211 0.042842844 0.10805716) to (5.9008594 3.5718999 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074570211 0.042842844 0.10808417) to (5.9008594 3.5718999 6.9171904) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074570211 0.042842844 0.10808417) to (5.9008594 3.5718999 6.9171904) with tilt (4.4914856e-15 -1.3429352e-07 -6.7993588e-17) triclinic box = (0.074570211 0.042842844 0.10808417) to (5.9008594 3.5718999 6.9171904) with tilt (4.4914856e-15 -1.3432709e-07 -6.7993588e-17) triclinic box = (0.074570211 0.042842844 0.10808417) to (5.9008594 3.5718999 6.9171904) with tilt (4.4914856e-15 -1.3432709e-07 -6.8010587e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913794 estimated absolute RMS force accuracy = 2.526678e-05 estimated relative force accuracy = 1.7546807e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0023754538 -4.6775105 -785.31013 -2767.1329 1058.0748 4.49512e-09 0.13698102 5.4101668e-09 -4.6775105 -785.31013 -2767.1329 1058.0748 4.49512e-09 0.13698102 5.4101668e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91780 ave 91780 max 91780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91780 Ave neighs/atom = 3824.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074588848 0.042842844 0.10808417) to (5.9023342 3.5718999 6.9171904) with tilt (4.4914856e-15 -1.3432709e-07 -6.8010587e-17) triclinic box = (0.074588848 0.042853552 0.10808417) to (5.9023342 3.5727927 6.9171904) with tilt (4.4914856e-15 -1.3432709e-07 -6.8010587e-17) triclinic box = (0.074588848 0.042853552 0.10811119) to (5.9023342 3.5727927 6.9189192) with tilt (4.4914856e-15 -1.3432709e-07 -6.8010587e-17) triclinic box = (0.074588848 0.042853552 0.10811119) to (5.9023342 3.5727927 6.9189192) with tilt (4.4926082e-15 -1.3432709e-07 -6.8010587e-17) triclinic box = (0.074588848 0.042853552 0.10811119) to (5.9023342 3.5727927 6.9189192) with tilt (4.4926082e-15 -1.3436066e-07 -6.8010587e-17) triclinic box = (0.074588848 0.042853552 0.10811119) to (5.9023342 3.5727927 6.9189192) with tilt (4.4926082e-15 -1.3436066e-07 -6.8027585e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913546 estimated absolute RMS force accuracy = 2.5260386e-05 estimated relative force accuracy = 1.7542367e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0023150048 -4.6775096 -1574.8713 -3592.1755 176.72436 -1.3156461e-09 -0.025462837 -1.0402496e-09 -4.6775096 -1574.8713 -3592.1755 176.72436 -1.3156461e-09 -0.025462837 -1.0402496e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91732 ave 91732 max 91732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91732 Ave neighs/atom = 3822.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074607486 0.042853552 0.10811119) to (5.9038091 3.5727927 6.9189192) with tilt (4.4926082e-15 -1.3436066e-07 -6.8027585e-17) triclinic box = (0.074607486 0.04286426 0.10811119) to (5.9038091 3.5736854 6.9189192) with tilt (4.4926082e-15 -1.3436066e-07 -6.8027585e-17) triclinic box = (0.074607486 0.04286426 0.1081382) to (5.9038091 3.5736854 6.9206481) with tilt (4.4926082e-15 -1.3436066e-07 -6.8027585e-17) triclinic box = (0.074607486 0.04286426 0.1081382) to (5.9038091 3.5736854 6.9206481) with tilt (4.4937308e-15 -1.3436066e-07 -6.8027585e-17) triclinic box = (0.074607486 0.04286426 0.1081382) to (5.9038091 3.5736854 6.9206481) with tilt (4.4937308e-15 -1.3439424e-07 -6.8027585e-17) triclinic box = (0.074607486 0.04286426 0.1081382) to (5.9038091 3.5736854 6.9206481) with tilt (4.4937308e-15 -1.3439424e-07 -6.8044583e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913299 estimated absolute RMS force accuracy = 2.5253997e-05 estimated relative force accuracy = 1.753793e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0026053885 -4.6775138 -2364.2764 -4413.3872 -701.75292 -1.7924386e-09 0.14174179 1.2572989e-09 -4.6775138 -2364.2764 -4413.3872 -701.75292 -1.7924386e-09 0.14174179 1.2572989e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91632 ave 91632 max 91632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91632 Ave neighs/atom = 3818 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074626124 0.04286426 0.1081382) to (5.9052839 3.5736854 6.9206481) with tilt (4.4937308e-15 -1.3439424e-07 -6.8044583e-17) triclinic box = (0.074626124 0.042874968 0.1081382) to (5.9052839 3.5745782 6.9206481) with tilt (4.4937308e-15 -1.3439424e-07 -6.8044583e-17) triclinic box = (0.074626124 0.042874968 0.10816522) to (5.9052839 3.5745782 6.922377) with tilt (4.4937308e-15 -1.3439424e-07 -6.8044583e-17) triclinic box = (0.074626124 0.042874968 0.10816522) to (5.9052839 3.5745782 6.922377) with tilt (4.4948534e-15 -1.3439424e-07 -6.8044583e-17) triclinic box = (0.074626124 0.042874968 0.10816522) to (5.9052839 3.5745782 6.922377) with tilt (4.4948534e-15 -1.3442781e-07 -6.8044583e-17) triclinic box = (0.074626124 0.042874968 0.10816522) to (5.9052839 3.5745782 6.922377) with tilt (4.4948534e-15 -1.3442781e-07 -6.8061582e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913051 estimated absolute RMS force accuracy = 2.5247613e-05 estimated relative force accuracy = 1.7533497e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0039277552 -4.6774843 -3142.6064 -5231.4158 -1568.9823 -4.925148e-09 0.019542962 -2.4346853e-09 -4.6774843 -3142.6064 -5231.4158 -1568.9823 -4.925148e-09 0.019542962 -2.4346853e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074644762 0.042874968 0.10816522) to (5.9067588 3.5745782 6.922377) with tilt (4.4948534e-15 -1.3442781e-07 -6.8061582e-17) triclinic box = (0.074644762 0.042885676 0.10816522) to (5.9067588 3.5754709 6.922377) with tilt (4.4948534e-15 -1.3442781e-07 -6.8061582e-17) triclinic box = (0.074644762 0.042885676 0.10819223) to (5.9067588 3.5754709 6.9241058) with tilt (4.4948534e-15 -1.3442781e-07 -6.8061582e-17) triclinic box = (0.074644762 0.042885676 0.10819223) to (5.9067588 3.5754709 6.9241058) with tilt (4.495976e-15 -1.3442781e-07 -6.8061582e-17) triclinic box = (0.074644762 0.042885676 0.10819223) to (5.9067588 3.5754709 6.9241058) with tilt (4.495976e-15 -1.3446138e-07 -6.8061582e-17) triclinic box = (0.074644762 0.042885676 0.10819223) to (5.9067588 3.5754709 6.9241058) with tilt (4.495976e-15 -1.3446138e-07 -6.807858e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912804 estimated absolute RMS force accuracy = 2.5241234e-05 estimated relative force accuracy = 1.7529067e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0052409999 -4.6774918 -3926.455 -6048.8624 -2442.7139 -5.1357754e-09 0.072216258 1.2402548e-09 -4.6774918 -3926.455 -6048.8624 -2442.7139 -5.1357754e-09 0.072216258 1.2402548e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91508 ave 91508 max 91508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91508 Ave neighs/atom = 3812.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0746634 0.042885676 0.10819223) to (5.9082336 3.5754709 6.9241058) with tilt (4.495976e-15 -1.3446138e-07 -6.807858e-17) triclinic box = (0.0746634 0.042896385 0.10819223) to (5.9082336 3.5763637 6.9241058) with tilt (4.495976e-15 -1.3446138e-07 -6.807858e-17) triclinic box = (0.0746634 0.042896385 0.10821925) to (5.9082336 3.5763637 6.9258347) with tilt (4.495976e-15 -1.3446138e-07 -6.807858e-17) triclinic box = (0.0746634 0.042896385 0.10821925) to (5.9082336 3.5763637 6.9258347) with tilt (4.4970986e-15 -1.3446138e-07 -6.807858e-17) triclinic box = (0.0746634 0.042896385 0.10821925) to (5.9082336 3.5763637 6.9258347) with tilt (4.4970986e-15 -1.3449496e-07 -6.807858e-17) triclinic box = (0.0746634 0.042896385 0.10821925) to (5.9082336 3.5763637 6.9258347) with tilt (4.4970986e-15 -1.3449496e-07 -6.8095578e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912556 estimated absolute RMS force accuracy = 2.5234859e-05 estimated relative force accuracy = 1.752464e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0065641629 -4.6774761 -4703.9851 -6859.2852 -3308.6007 -5.6057523e-09 -0.043570212 2.3429267e-10 -4.6774761 -4703.9851 -6859.2852 -3308.6007 -5.6057523e-09 -0.043570212 2.3429267e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91468 ave 91468 max 91468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91468 Ave neighs/atom = 3811.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074682038 0.042896385 0.10821925) to (5.9097085 3.5763637 6.9258347) with tilt (4.4970986e-15 -1.3449496e-07 -6.8095578e-17) triclinic box = (0.074682038 0.042907093 0.10821925) to (5.9097085 3.5772564 6.9258347) with tilt (4.4970986e-15 -1.3449496e-07 -6.8095578e-17) triclinic box = (0.074682038 0.042907093 0.10824626) to (5.9097085 3.5772564 6.9275636) with tilt (4.4970986e-15 -1.3449496e-07 -6.8095578e-17) triclinic box = (0.074682038 0.042907093 0.10824626) to (5.9097085 3.5772564 6.9275636) with tilt (4.4982211e-15 -1.3449496e-07 -6.8095578e-17) triclinic box = (0.074682038 0.042907093 0.10824626) to (5.9097085 3.5772564 6.9275636) with tilt (4.4982211e-15 -1.3452853e-07 -6.8095578e-17) triclinic box = (0.074682038 0.042907093 0.10824626) to (5.9097085 3.5772564 6.9275636) with tilt (4.4982211e-15 -1.3452853e-07 -6.8112577e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912309 estimated absolute RMS force accuracy = 2.5228489e-05 estimated relative force accuracy = 1.7520216e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0078900753 -4.6774507 -5476.1911 -7668.3534 -4171.322 -6.2780351e-09 -0.06500605 1.279438e-09 -4.6774507 -5476.1911 -7668.3534 -4171.322 -6.2780351e-09 -0.06500605 1.279438e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91420 ave 91420 max 91420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91420 Ave neighs/atom = 3809.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074700676 0.042907093 0.10824626) to (5.9111833 3.5772564 6.9275636) with tilt (4.4982211e-15 -1.3452853e-07 -6.8112577e-17) triclinic box = (0.074700676 0.042917801 0.10824626) to (5.9111833 3.5781492 6.9275636) with tilt (4.4982211e-15 -1.3452853e-07 -6.8112577e-17) triclinic box = (0.074700676 0.042917801 0.10827328) to (5.9111833 3.5781492 6.9292924) with tilt (4.4982211e-15 -1.3452853e-07 -6.8112577e-17) triclinic box = (0.074700676 0.042917801 0.10827328) to (5.9111833 3.5781492 6.9292924) with tilt (4.4993437e-15 -1.3452853e-07 -6.8112577e-17) triclinic box = (0.074700676 0.042917801 0.10827328) to (5.9111833 3.5781492 6.9292924) with tilt (4.4993437e-15 -1.345621e-07 -6.8112577e-17) triclinic box = (0.074700676 0.042917801 0.10827328) to (5.9111833 3.5781492 6.9292924) with tilt (4.4993437e-15 -1.345621e-07 -6.8129575e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912061 estimated absolute RMS force accuracy = 2.5222124e-05 estimated relative force accuracy = 1.7515796e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0092055912 -4.6774371 -6250.8329 -8476.7371 -5027.5007 -9.213972e-09 -0.073440383 7.6121318e-09 -4.6774371 -6250.8329 -8476.7371 -5027.5007 -9.213972e-09 -0.073440383 7.6121318e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074719314 0.042917801 0.10827328) to (5.9126581 3.5781492 6.9292924) with tilt (4.4993437e-15 -1.345621e-07 -6.8129575e-17) triclinic box = (0.074719314 0.042928509 0.10827328) to (5.9126581 3.5790419 6.9292924) with tilt (4.4993437e-15 -1.345621e-07 -6.8129575e-17) triclinic box = (0.074719314 0.042928509 0.10830029) to (5.9126581 3.5790419 6.9310213) with tilt (4.4993437e-15 -1.345621e-07 -6.8129575e-17) triclinic box = (0.074719314 0.042928509 0.10830029) to (5.9126581 3.5790419 6.9310213) with tilt (4.5004663e-15 -1.345621e-07 -6.8129575e-17) triclinic box = (0.074719314 0.042928509 0.10830029) to (5.9126581 3.5790419 6.9310213) with tilt (4.5004663e-15 -1.3459568e-07 -6.8129575e-17) triclinic box = (0.074719314 0.042928509 0.10830029) to (5.9126581 3.5790419 6.9310213) with tilt (4.5004663e-15 -1.3459568e-07 -6.8146574e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911814 estimated absolute RMS force accuracy = 2.5215764e-05 estimated relative force accuracy = 1.7511379e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.010517442 -4.6774239 -7018.136 -9281.487 -5890.0847 -6.0982377e-09 0.012971678 5.1844401e-10 -4.6774239 -7018.136 -9281.487 -5890.0847 -6.0982377e-09 0.012971678 5.1844401e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074737952 0.042928509 0.10830029) to (5.914133 3.5790419 6.9310213) with tilt (4.5004663e-15 -1.3459568e-07 -6.8146574e-17) triclinic box = (0.074737952 0.042939217 0.10830029) to (5.914133 3.5799347 6.9310213) with tilt (4.5004663e-15 -1.3459568e-07 -6.8146574e-17) triclinic box = (0.074737952 0.042939217 0.1083273) to (5.914133 3.5799347 6.9327502) with tilt (4.5004663e-15 -1.3459568e-07 -6.8146574e-17) triclinic box = (0.074737952 0.042939217 0.1083273) to (5.914133 3.5799347 6.9327502) with tilt (4.5015889e-15 -1.3459568e-07 -6.8146574e-17) triclinic box = (0.074737952 0.042939217 0.1083273) to (5.914133 3.5799347 6.9327502) with tilt (4.5015889e-15 -1.3462925e-07 -6.8146574e-17) triclinic box = (0.074737952 0.042939217 0.1083273) to (5.914133 3.5799347 6.9327502) with tilt (4.5015889e-15 -1.3462925e-07 -6.8163572e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911567 estimated absolute RMS force accuracy = 2.5209408e-05 estimated relative force accuracy = 1.7506965e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0118434 -4.6773927 -7784.6119 -10078.977 -6743.263 -3.6059714e-09 -0.014794003 -5.0497481e-09 -4.6773927 -7784.6119 -10078.977 -6743.263 -3.6059714e-09 -0.014794003 -5.0497481e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91056 ave 91056 max 91056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91056 Ave neighs/atom = 3794 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07475659 0.042939217 0.1083273) to (5.9156078 3.5799347 6.9327502) with tilt (4.5015889e-15 -1.3462925e-07 -6.8163572e-17) triclinic box = (0.07475659 0.042949925 0.1083273) to (5.9156078 3.5808274 6.9327502) with tilt (4.5015889e-15 -1.3462925e-07 -6.8163572e-17) triclinic box = (0.07475659 0.042949925 0.10835432) to (5.9156078 3.5808274 6.934479) with tilt (4.5015889e-15 -1.3462925e-07 -6.8163572e-17) triclinic box = (0.07475659 0.042949925 0.10835432) to (5.9156078 3.5808274 6.934479) with tilt (4.5027115e-15 -1.3462925e-07 -6.8163572e-17) triclinic box = (0.07475659 0.042949925 0.10835432) to (5.9156078 3.5808274 6.934479) with tilt (4.5027115e-15 -1.3466282e-07 -6.8163572e-17) triclinic box = (0.07475659 0.042949925 0.10835432) to (5.9156078 3.5808274 6.934479) with tilt (4.5027115e-15 -1.3466282e-07 -6.818057e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911319 estimated absolute RMS force accuracy = 2.5203058e-05 estimated relative force accuracy = 1.7502555e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.013164632 -4.6773726 -8548.8969 -10881.935 -7591.3806 2.2538181e-09 0.20313472 3.9813045e-09 -4.6773726 -8548.8969 -10881.935 -7591.3806 2.2538181e-09 0.20313472 3.9813045e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90944 Ave neighs/atom = 3789.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074775227 0.042949925 0.10835432) to (5.9170827 3.5808274 6.934479) with tilt (4.5027115e-15 -1.3466282e-07 -6.818057e-17) triclinic box = (0.074775227 0.042960633 0.10835432) to (5.9170827 3.5817202 6.934479) with tilt (4.5027115e-15 -1.3466282e-07 -6.818057e-17) triclinic box = (0.074775227 0.042960633 0.10838133) to (5.9170827 3.5817202 6.9362079) with tilt (4.5027115e-15 -1.3466282e-07 -6.818057e-17) triclinic box = (0.074775227 0.042960633 0.10838133) to (5.9170827 3.5817202 6.9362079) with tilt (4.5038341e-15 -1.3466282e-07 -6.818057e-17) triclinic box = (0.074775227 0.042960633 0.10838133) to (5.9170827 3.5817202 6.9362079) with tilt (4.5038341e-15 -1.346964e-07 -6.818057e-17) triclinic box = (0.074775227 0.042960633 0.10838133) to (5.9170827 3.5817202 6.9362079) with tilt (4.5038341e-15 -1.346964e-07 -6.8197569e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911072 estimated absolute RMS force accuracy = 2.5196711e-05 estimated relative force accuracy = 1.7498148e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.014471498 -4.6773504 -9310.6104 -11674.519 -8444.1857 -3.9200305e-09 -0.22579624 1.0606547e-09 -4.6773504 -9310.6104 -11674.519 -8444.1857 -3.9200305e-09 -0.22579624 1.0606547e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90860 ave 90860 max 90860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90860 Ave neighs/atom = 3785.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074793865 0.042960633 0.10838133) to (5.9185575 3.5817202 6.9362079) with tilt (4.5038341e-15 -1.346964e-07 -6.8197569e-17) triclinic box = (0.074793865 0.042971341 0.10838133) to (5.9185575 3.5826129 6.9362079) with tilt (4.5038341e-15 -1.346964e-07 -6.8197569e-17) triclinic box = (0.074793865 0.042971341 0.10840835) to (5.9185575 3.5826129 6.9379368) with tilt (4.5038341e-15 -1.346964e-07 -6.8197569e-17) triclinic box = (0.074793865 0.042971341 0.10840835) to (5.9185575 3.5826129 6.9379368) with tilt (4.5049567e-15 -1.346964e-07 -6.8197569e-17) triclinic box = (0.074793865 0.042971341 0.10840835) to (5.9185575 3.5826129 6.9379368) with tilt (4.5049567e-15 -1.3472997e-07 -6.8197569e-17) triclinic box = (0.074793865 0.042971341 0.10840835) to (5.9185575 3.5826129 6.9379368) with tilt (4.5049567e-15 -1.3472997e-07 -6.8214567e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910825 estimated absolute RMS force accuracy = 2.519037e-05 estimated relative force accuracy = 1.7493744e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.015791555 -4.677322 -10068.138 -12466.266 -9288.7684 -1.5910897e-09 -0.061956553 -2.2277556e-09 -4.677322 -10068.138 -12466.266 -9288.7684 -1.5910897e-09 -0.061956553 -2.2277556e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90844 ave 90844 max 90844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90844 Ave neighs/atom = 3785.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074812503 0.042971341 0.10840835) to (5.9200324 3.5826129 6.9379368) with tilt (4.5049567e-15 -1.3472997e-07 -6.8214567e-17) triclinic box = (0.074812503 0.042982049 0.10840835) to (5.9200324 3.5835057 6.9379368) with tilt (4.5049567e-15 -1.3472997e-07 -6.8214567e-17) triclinic box = (0.074812503 0.042982049 0.10843536) to (5.9200324 3.5835057 6.9396656) with tilt (4.5049567e-15 -1.3472997e-07 -6.8214567e-17) triclinic box = (0.074812503 0.042982049 0.10843536) to (5.9200324 3.5835057 6.9396656) with tilt (4.5060793e-15 -1.3472997e-07 -6.8214567e-17) triclinic box = (0.074812503 0.042982049 0.10843536) to (5.9200324 3.5835057 6.9396656) with tilt (4.5060793e-15 -1.3476354e-07 -6.8214567e-17) triclinic box = (0.074812503 0.042982049 0.10843536) to (5.9200324 3.5835057 6.9396656) with tilt (4.5060793e-15 -1.3476354e-07 -6.8231566e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910578 estimated absolute RMS force accuracy = 2.5184033e-05 estimated relative force accuracy = 1.7489343e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.017107589 -4.6772884 -10822.09 -13257.533 -10128.375 6.3510679e-09 0.12710213 -3.7109068e-10 -4.6772884 -10822.09 -13257.533 -10128.375 6.3510679e-09 0.12710213 -3.7109068e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90676 ave 90676 max 90676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90676 Ave neighs/atom = 3778.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074831141 0.042982049 0.10843536) to (5.9215072 3.5835057 6.9396656) with tilt (4.5060793e-15 -1.3476354e-07 -6.8231566e-17) triclinic box = (0.074831141 0.042992757 0.10843536) to (5.9215072 3.5843984 6.9396656) with tilt (4.5060793e-15 -1.3476354e-07 -6.8231566e-17) triclinic box = (0.074831141 0.042992757 0.10846238) to (5.9215072 3.5843984 6.9413945) with tilt (4.5060793e-15 -1.3476354e-07 -6.8231566e-17) triclinic box = (0.074831141 0.042992757 0.10846238) to (5.9215072 3.5843984 6.9413945) with tilt (4.5072019e-15 -1.3476354e-07 -6.8231566e-17) triclinic box = (0.074831141 0.042992757 0.10846238) to (5.9215072 3.5843984 6.9413945) with tilt (4.5072019e-15 -1.3479712e-07 -6.8231566e-17) triclinic box = (0.074831141 0.042992757 0.10846238) to (5.9215072 3.5843984 6.9413945) with tilt (4.5072019e-15 -1.3479712e-07 -6.8248564e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910331 estimated absolute RMS force accuracy = 2.5177701e-05 estimated relative force accuracy = 1.7484946e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.0184223 -4.6772422 -11574.846 -14041.925 -10970.988 7.4508913e-10 -0.12608373 1.2130718e-10 -4.6772422 -11574.846 -14041.925 -10970.988 7.4508913e-10 -0.12608373 1.2130718e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90596 ave 90596 max 90596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90596 Ave neighs/atom = 3774.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074849779 0.042992757 0.10846238) to (5.9229821 3.5843984 6.9413945) with tilt (4.5072019e-15 -1.3479712e-07 -6.8248564e-17) triclinic box = (0.074849779 0.043003465 0.10846238) to (5.9229821 3.5852912 6.9413945) with tilt (4.5072019e-15 -1.3479712e-07 -6.8248564e-17) triclinic box = (0.074849779 0.043003465 0.10848939) to (5.9229821 3.5852912 6.9431234) with tilt (4.5072019e-15 -1.3479712e-07 -6.8248564e-17) triclinic box = (0.074849779 0.043003465 0.10848939) to (5.9229821 3.5852912 6.9431234) with tilt (4.5083245e-15 -1.3479712e-07 -6.8248564e-17) triclinic box = (0.074849779 0.043003465 0.10848939) to (5.9229821 3.5852912 6.9431234) with tilt (4.5083245e-15 -1.3483069e-07 -6.8248564e-17) triclinic box = (0.074849779 0.043003465 0.10848939) to (5.9229821 3.5852912 6.9431234) with tilt (4.5083245e-15 -1.3483069e-07 -6.8265562e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910084 estimated absolute RMS force accuracy = 2.5171374e-05 estimated relative force accuracy = 1.7480552e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.019728361 -4.6772323 -12328.092 -14828.383 -11807.734 2.9643759e-09 0.065618893 -2.9257933e-09 -4.6772323 -12328.092 -14828.383 -11807.734 2.9643759e-09 0.065618893 -2.9257933e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90548 ave 90548 max 90548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90548 Ave neighs/atom = 3772.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074868417 0.043003465 0.10848939) to (5.9244569 3.5852912 6.9431234) with tilt (4.5083245e-15 -1.3483069e-07 -6.8265562e-17) triclinic box = (0.074868417 0.043014173 0.10848939) to (5.9244569 3.5861839 6.9431234) with tilt (4.5083245e-15 -1.3483069e-07 -6.8265562e-17) triclinic box = (0.074868417 0.043014173 0.1085164) to (5.9244569 3.5861839 6.9448522) with tilt (4.5083245e-15 -1.3483069e-07 -6.8265562e-17) triclinic box = (0.074868417 0.043014173 0.1085164) to (5.9244569 3.5861839 6.9448522) with tilt (4.5094471e-15 -1.3483069e-07 -6.8265562e-17) triclinic box = (0.074868417 0.043014173 0.1085164) to (5.9244569 3.5861839 6.9448522) with tilt (4.5094471e-15 -1.3486426e-07 -6.8265562e-17) triclinic box = (0.074868417 0.043014173 0.1085164) to (5.9244569 3.5861839 6.9448522) with tilt (4.5094471e-15 -1.3486426e-07 -6.8282561e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909837 estimated absolute RMS force accuracy = 2.5165052e-05 estimated relative force accuracy = 1.7476161e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.021043319 -4.6771891 -13073.729 -15609.904 -12639.699 -2.5597919e-10 -0.075513897 7.3395203e-10 -4.6771891 -13073.729 -15609.904 -12639.699 -2.5597919e-10 -0.075513897 7.3395203e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90524 ave 90524 max 90524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90524 Ave neighs/atom = 3771.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074887055 0.043014173 0.1085164) to (5.9259318 3.5861839 6.9448522) with tilt (4.5094471e-15 -1.3486426e-07 -6.8282561e-17) triclinic box = (0.074887055 0.043024881 0.1085164) to (5.9259318 3.5870767 6.9448522) with tilt (4.5094471e-15 -1.3486426e-07 -6.8282561e-17) triclinic box = (0.074887055 0.043024881 0.10854342) to (5.9259318 3.5870767 6.9465811) with tilt (4.5094471e-15 -1.3486426e-07 -6.8282561e-17) triclinic box = (0.074887055 0.043024881 0.10854342) to (5.9259318 3.5870767 6.9465811) with tilt (4.5105696e-15 -1.3486426e-07 -6.8282561e-17) triclinic box = (0.074887055 0.043024881 0.10854342) to (5.9259318 3.5870767 6.9465811) with tilt (4.5105696e-15 -1.3489784e-07 -6.8282561e-17) triclinic box = (0.074887055 0.043024881 0.10854342) to (5.9259318 3.5870767 6.9465811) with tilt (4.5105696e-15 -1.3489784e-07 -6.8299559e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909591 estimated absolute RMS force accuracy = 2.5158734e-05 estimated relative force accuracy = 1.7471774e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.022362659 -4.6771405 -13817.894 -16386.636 -13475.344 2.3111739e-09 -0.27873049 5.5903974e-09 -4.6771405 -13817.894 -16386.636 -13475.344 2.3111739e-09 -0.27873049 5.5903974e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90412 ave 90412 max 90412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90412 Ave neighs/atom = 3767.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074905693 0.043024881 0.10854342) to (5.9274066 3.5870767 6.9465811) with tilt (4.5105696e-15 -1.3489784e-07 -6.8299559e-17) triclinic box = (0.074905693 0.043035589 0.10854342) to (5.9274066 3.5879694 6.9465811) with tilt (4.5105696e-15 -1.3489784e-07 -6.8299559e-17) triclinic box = (0.074905693 0.043035589 0.10857043) to (5.9274066 3.5879694 6.9483099) with tilt (4.5105696e-15 -1.3489784e-07 -6.8299559e-17) triclinic box = (0.074905693 0.043035589 0.10857043) to (5.9274066 3.5879694 6.9483099) with tilt (4.5116922e-15 -1.3489784e-07 -6.8299559e-17) triclinic box = (0.074905693 0.043035589 0.10857043) to (5.9274066 3.5879694 6.9483099) with tilt (4.5116922e-15 -1.3493141e-07 -6.8299559e-17) triclinic box = (0.074905693 0.043035589 0.10857043) to (5.9274066 3.5879694 6.9483099) with tilt (4.5116922e-15 -1.3493141e-07 -6.8316558e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909344 estimated absolute RMS force accuracy = 2.5152421e-05 estimated relative force accuracy = 1.746739e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.023673672 -4.6770969 -14558.024 -17160.862 -14295.457 -9.6047012e-09 -0.090192704 -2.6533795e-09 -4.6770969 -14558.024 -17160.862 -14295.457 -9.6047012e-09 -0.090192704 -2.6533795e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90324 ave 90324 max 90324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90324 Ave neighs/atom = 3763.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074924331 0.043035589 0.10857043) to (5.9288815 3.5879694 6.9483099) with tilt (4.5116922e-15 -1.3493141e-07 -6.8316558e-17) triclinic box = (0.074924331 0.043046297 0.10857043) to (5.9288815 3.5888622 6.9483099) with tilt (4.5116922e-15 -1.3493141e-07 -6.8316558e-17) triclinic box = (0.074924331 0.043046297 0.10859745) to (5.9288815 3.5888622 6.9500388) with tilt (4.5116922e-15 -1.3493141e-07 -6.8316558e-17) triclinic box = (0.074924331 0.043046297 0.10859745) to (5.9288815 3.5888622 6.9500388) with tilt (4.5128148e-15 -1.3493141e-07 -6.8316558e-17) triclinic box = (0.074924331 0.043046297 0.10859745) to (5.9288815 3.5888622 6.9500388) with tilt (4.5128148e-15 -1.3496498e-07 -6.8316558e-17) triclinic box = (0.074924331 0.043046297 0.10859745) to (5.9288815 3.5888622 6.9500388) with tilt (4.5128148e-15 -1.3496498e-07 -6.8333556e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909097 estimated absolute RMS force accuracy = 2.5146112e-05 estimated relative force accuracy = 1.7463009e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 702 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 702 0.024983 -4.6770626 -15299.492 -17937.243 -15123.995 -6.6996857e-09 -0.16289978 -4.822131e-09 -4.6770626 -15299.492 -17937.243 -15123.995 -6.6996857e-09 -0.16289978 -4.822131e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90292 ave 90292 max 90292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90292 Ave neighs/atom = 3762.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 0.75632418279647972703 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074551573 0.043046297 0.10859745) to (5.8993845 3.5888622 6.9500388) with tilt (4.5128148e-15 -1.3496498e-07 -6.8333556e-17) triclinic box = (0.074551573 0.042832136 0.10859745) to (5.8993845 3.5710072 6.9500388) with tilt (4.5128148e-15 -1.3496498e-07 -6.8333556e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.5128148e-15 -1.3496498e-07 -6.8333556e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3496498e-07 -6.8333556e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.8333556e-17) triclinic box = (0.074551573 0.042832136 0.10805716) to (5.8993845 3.5710072 6.9154615) with tilt (4.490363e-15 -1.3429352e-07 -6.7993588e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914042 estimated absolute RMS force accuracy = 2.5273178e-05 estimated relative force accuracy = 1.7551251e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 702 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 702 0 -4.6775193 2.3050956 -1941.032 1936.4579 1.6505847e-08 0.078556917 1.6014309e-09 -4.6775193 2.3050956 -1941.032 1936.4579 1.6505847e-08 0.078556917 1.6014309e-09 704 0 -4.6775203 -8.9679036 -1811.388 1798.3714 -9.5396903e-09 0.10612714 -5.8081451e-10 -4.6775203 -8.9679036 -1811.388 1798.3714 -9.5396903e-09 0.10612714 -5.8081451e-10 Loop time of 0.0310598 on 1 procs for 2 steps with 24 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 = -4.67751932642027 -4.67752028718064 -4.67752028718064 Force two-norm initial, final = 0.23940282 0.22287501 Force max component initial, final = 0.16948743 0.15818294 Final line search alpha, max atom move = 4.9389017e-06 7.8125e-07 Iterations, force evaluations = 2 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027986 | 0.027986 | 0.027986 | 0.0 | 90.10 Bond | 4.498e-06 | 4.498e-06 | 4.498e-06 | 0.0 | 0.01 Kspace | 4.5056e-05 | 4.5056e-05 | 4.5056e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.135e-06 | 2.135e-06 | 2.135e-06 | 0.0 | 0.01 Other | | 0.001669 | | | 5.37 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 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) = 0.18914042 estimated absolute RMS force accuracy = 2.5273179e-05 estimated relative force accuracy = 1.7551252e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 704 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) = 20.64 | 20.64 | 20.64 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 704 0.003603708 -4.6775203 -8.9891932 -1811.388 1798.2671 -1.2612513e-08 0.1062505 5.2204283e-09 -4.6775203 -8.9891932 -1811.388 1798.2671 -1.2612513e-08 0.1062505 5.2204283e-09 731 0.0031580054 -4.6775221 -21.82522 -1859.3902 1816.0494 -1.6664313e-09 0.0826464 2.5299697e-09 -4.6775221 -21.82522 -1859.3902 1816.0494 -1.6664313e-09 0.0826464 2.5299697e-09 Loop time of 0.0842949 on 1 procs for 27 steps with 24 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 = -4.67752028718039 -4.67752298595083 -4.67752207593192 Force two-norm initial, final = 0.014180679 0.0099553928 Force max component initial, final = 0.003603708 0.0031580054 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 | 0.079706 | 0.079706 | 0.079706 | 0.0 | 94.56 Bond | 8.619e-06 | 8.619e-06 | 8.619e-06 | 0.0 | 0.01 Kspace | 0.00012633 | 0.00012633 | 0.00012633 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041331 | 0.0041331 | 0.0041331 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003212 | | | 0.38 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91860 ave 91860 max 91860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91860 Ave neighs/atom = 3827.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (0.074178474 0.043008545 0.10771761) to (5.869888 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074178474 0.042793502 0.10771761) to (5.869888 3.5529766 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074178474 0.042793502 0.10717902) to (5.869888 3.5529766 6.8812221) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074178474 0.042793502 0.10717902) to (5.869888 3.5529766 6.8812221) with tilt (1.2603525e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074178474 0.042793502 0.10717902) to (5.869888 3.5529766 6.8812221) with tilt (1.2603525e-14 -1.1351989e-07 8.2555297e-17) triclinic box = (0.074178474 0.042793502 0.10717902) to (5.869888 3.5529766 6.8812221) with tilt (1.2603525e-14 -1.1351989e-07 8.2142521e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891901 estimated absolute RMS force accuracy = 2.5402157e-05 estimated relative force accuracy = 1.7640822e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.027799008 -4.6770544 16429.125 15319.051 20120.818 4.380538e-09 0.097172646 1.680442e-09 -4.6770544 16429.125 15319.051 20120.818 4.380538e-09 0.097172646 1.680442e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93024 ave 93024 max 93024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93024 Ave neighs/atom = 3876 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074197112 0.042793502 0.10717902) to (5.8713628 3.5529766 6.8812221) with tilt (1.2603525e-14 -1.1351989e-07 8.2142521e-17) triclinic box = (0.074197112 0.042804254 0.10717902) to (5.8713628 3.5538693 6.8812221) with tilt (1.2603525e-14 -1.1351989e-07 8.2142521e-17) triclinic box = (0.074197112 0.042804254 0.10720595) to (5.8713628 3.5538693 6.882951) with tilt (1.2603525e-14 -1.1351989e-07 8.2142521e-17) triclinic box = (0.074197112 0.042804254 0.10720595) to (5.8713628 3.5538693 6.882951) with tilt (1.2606691e-14 -1.1351989e-07 8.2142521e-17) triclinic box = (0.074197112 0.042804254 0.10720595) to (5.8713628 3.5538693 6.882951) with tilt (1.2606691e-14 -1.1354842e-07 8.2142521e-17) triclinic box = (0.074197112 0.042804254 0.10720595) to (5.8713628 3.5538693 6.882951) with tilt (1.2606691e-14 -1.1354842e-07 8.216316e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918761 estimated absolute RMS force accuracy = 2.5395662e-05 estimated relative force accuracy = 1.7636311e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.026463146 -4.6771135 15575.929 14431.017 19173.885 9.1635543e-10 -0.16991365 4.2877096e-09 -4.6771135 15575.929 14431.017 19173.885 9.1635543e-10 -0.16991365 4.2877096e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92976 ave 92976 max 92976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92976 Ave neighs/atom = 3874 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07421575 0.042804254 0.10720595) to (5.8728376 3.5538693 6.882951) with tilt (1.2606691e-14 -1.1354842e-07 8.216316e-17) triclinic box = (0.07421575 0.042815007 0.10720595) to (5.8728376 3.554762 6.882951) with tilt (1.2606691e-14 -1.1354842e-07 8.216316e-17) triclinic box = (0.07421575 0.042815007 0.10723288) to (5.8728376 3.554762 6.88468) with tilt (1.2606691e-14 -1.1354842e-07 8.216316e-17) triclinic box = (0.07421575 0.042815007 0.10723288) to (5.8728376 3.554762 6.88468) with tilt (1.2609858e-14 -1.1354842e-07 8.216316e-17) triclinic box = (0.07421575 0.042815007 0.10723288) to (5.8728376 3.554762 6.88468) with tilt (1.2609858e-14 -1.1357694e-07 8.216316e-17) triclinic box = (0.07421575 0.042815007 0.10723288) to (5.8728376 3.554762 6.88468) with tilt (1.2609858e-14 -1.1357694e-07 8.2183799e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918513 estimated absolute RMS force accuracy = 2.5389172e-05 estimated relative force accuracy = 1.7631804e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.025130642 -4.6771477 14728.427 13545.511 18236.513 -6.5714418e-09 -0.045168082 4.3678056e-09 -4.6771477 14728.427 13545.511 18236.513 -6.5714418e-09 -0.045168082 4.3678056e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92972 ave 92972 max 92972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92972 Ave neighs/atom = 3873.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074234387 0.042815007 0.10723288) to (5.8743125 3.554762 6.88468) with tilt (1.2609858e-14 -1.1357694e-07 8.2183799e-17) triclinic box = (0.074234387 0.042825759 0.10723288) to (5.8743125 3.5556547 6.88468) with tilt (1.2609858e-14 -1.1357694e-07 8.2183799e-17) triclinic box = (0.074234387 0.042825759 0.10725981) to (5.8743125 3.5556547 6.8864089) with tilt (1.2609858e-14 -1.1357694e-07 8.2183799e-17) triclinic box = (0.074234387 0.042825759 0.10725981) to (5.8743125 3.5556547 6.8864089) with tilt (1.2613025e-14 -1.1357694e-07 8.2183799e-17) triclinic box = (0.074234387 0.042825759 0.10725981) to (5.8743125 3.5556547 6.8864089) with tilt (1.2613025e-14 -1.1360546e-07 8.2183799e-17) triclinic box = (0.074234387 0.042825759 0.10725981) to (5.8743125 3.5556547 6.8864089) with tilt (1.2613025e-14 -1.1360546e-07 8.2204437e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918264 estimated absolute RMS force accuracy = 2.5382687e-05 estimated relative force accuracy = 1.7627301e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.023796876 -4.6771917 13885.562 12664.127 17292.306 5.6444885e-10 -0.063884391 1.3199151e-08 -4.6771917 13885.562 12664.127 17292.306 5.6444885e-10 -0.063884391 1.3199151e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92876 ave 92876 max 92876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92876 Ave neighs/atom = 3869.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074253025 0.042825759 0.10725981) to (5.8757873 3.5556547 6.8864089) with tilt (1.2613025e-14 -1.1360546e-07 8.2204437e-17) triclinic box = (0.074253025 0.042836511 0.10725981) to (5.8757873 3.5565474 6.8864089) with tilt (1.2613025e-14 -1.1360546e-07 8.2204437e-17) triclinic box = (0.074253025 0.042836511 0.10728674) to (5.8757873 3.5565474 6.8881379) with tilt (1.2613025e-14 -1.1360546e-07 8.2204437e-17) triclinic box = (0.074253025 0.042836511 0.10728674) to (5.8757873 3.5565474 6.8881379) with tilt (1.2616192e-14 -1.1360546e-07 8.2204437e-17) triclinic box = (0.074253025 0.042836511 0.10728674) to (5.8757873 3.5565474 6.8881379) with tilt (1.2616192e-14 -1.1363399e-07 8.2204437e-17) triclinic box = (0.074253025 0.042836511 0.10728674) to (5.8757873 3.5565474 6.8881379) with tilt (1.2616192e-14 -1.1363399e-07 8.2225076e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918015 estimated absolute RMS force accuracy = 2.5376207e-05 estimated relative force accuracy = 1.76228e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.022458265 -4.6772349 13042.098 11784.817 16354.563 -7.129265e-10 -0.056913805 2.4441697e-09 -4.6772349 13042.098 11784.817 16354.563 -7.129265e-10 -0.056913805 2.4441697e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92788 ave 92788 max 92788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92788 Ave neighs/atom = 3866.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074271663 0.042836511 0.10728674) to (5.8772622 3.5565474 6.8881379) with tilt (1.2616192e-14 -1.1363399e-07 8.2225076e-17) triclinic box = (0.074271663 0.042847263 0.10728674) to (5.8772622 3.5574401 6.8881379) with tilt (1.2616192e-14 -1.1363399e-07 8.2225076e-17) triclinic box = (0.074271663 0.042847263 0.10731367) to (5.8772622 3.5574401 6.8898668) with tilt (1.2616192e-14 -1.1363399e-07 8.2225076e-17) triclinic box = (0.074271663 0.042847263 0.10731367) to (5.8772622 3.5574401 6.8898668) with tilt (1.2619358e-14 -1.1363399e-07 8.2225076e-17) triclinic box = (0.074271663 0.042847263 0.10731367) to (5.8772622 3.5574401 6.8898668) with tilt (1.2619358e-14 -1.1366251e-07 8.2225076e-17) triclinic box = (0.074271663 0.042847263 0.10731367) to (5.8772622 3.5574401 6.8898668) with tilt (1.2619358e-14 -1.1366251e-07 8.2245715e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917766 estimated absolute RMS force accuracy = 2.5369732e-05 estimated relative force accuracy = 1.7618304e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.021125354 -4.6772539 12205.829 10915.246 15430.75 -6.9251152e-09 -0.11597139 3.0313348e-09 -4.6772539 12205.829 10915.246 15430.75 -6.9251152e-09 -0.11597139 3.0313348e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92716 ave 92716 max 92716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92716 Ave neighs/atom = 3863.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074290301 0.042847263 0.10731367) to (5.878737 3.5574401 6.8898668) with tilt (1.2619358e-14 -1.1366251e-07 8.2245715e-17) triclinic box = (0.074290301 0.042858015 0.10731367) to (5.878737 3.5583328 6.8898668) with tilt (1.2619358e-14 -1.1366251e-07 8.2245715e-17) triclinic box = (0.074290301 0.042858015 0.1073406) to (5.878737 3.5583328 6.8915958) with tilt (1.2619358e-14 -1.1366251e-07 8.2245715e-17) triclinic box = (0.074290301 0.042858015 0.1073406) to (5.878737 3.5583328 6.8915958) with tilt (1.2622525e-14 -1.1366251e-07 8.2245715e-17) triclinic box = (0.074290301 0.042858015 0.1073406) to (5.878737 3.5583328 6.8915958) with tilt (1.2622525e-14 -1.1369103e-07 8.2245715e-17) triclinic box = (0.074290301 0.042858015 0.1073406) to (5.878737 3.5583328 6.8915958) with tilt (1.2622525e-14 -1.1369103e-07 8.2266354e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917517 estimated absolute RMS force accuracy = 2.5363261e-05 estimated relative force accuracy = 1.761381e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.01979808 -4.6773072 11370.824 10034.683 14491.253 2.9976971e-09 -0.034440341 -3.622981e-09 -4.6773072 11370.824 10034.683 14491.253 2.9976971e-09 -0.034440341 -3.622981e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92664 ave 92664 max 92664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92664 Ave neighs/atom = 3861 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074308939 0.042858015 0.1073406) to (5.8802119 3.5583328 6.8915958) with tilt (1.2622525e-14 -1.1369103e-07 8.2266354e-17) triclinic box = (0.074308939 0.042868767 0.1073406) to (5.8802119 3.5592256 6.8915958) with tilt (1.2622525e-14 -1.1369103e-07 8.2266354e-17) triclinic box = (0.074308939 0.042868767 0.10736753) to (5.8802119 3.5592256 6.8933247) with tilt (1.2622525e-14 -1.1369103e-07 8.2266354e-17) triclinic box = (0.074308939 0.042868767 0.10736753) to (5.8802119 3.5592256 6.8933247) with tilt (1.2625692e-14 -1.1369103e-07 8.2266354e-17) triclinic box = (0.074308939 0.042868767 0.10736753) to (5.8802119 3.5592256 6.8933247) with tilt (1.2625692e-14 -1.1371955e-07 8.2266354e-17) triclinic box = (0.074308939 0.042868767 0.10736753) to (5.8802119 3.5592256 6.8933247) with tilt (1.2625692e-14 -1.1371955e-07 8.2286993e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917269 estimated absolute RMS force accuracy = 2.5356795e-05 estimated relative force accuracy = 1.760932e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.018461138 -4.6773331 10535.216 9169.8356 13568.104 -2.9237409e-09 0.010245591 1.87081e-09 -4.6773331 10535.216 9169.8356 13568.104 -2.9237409e-09 0.010245591 1.87081e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92640 ave 92640 max 92640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92640 Ave neighs/atom = 3860 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074327576 0.042868767 0.10736753) to (5.8816867 3.5592256 6.8933247) with tilt (1.2625692e-14 -1.1371955e-07 8.2286993e-17) triclinic box = (0.074327576 0.042879519 0.10736753) to (5.8816867 3.5601183 6.8933247) with tilt (1.2625692e-14 -1.1371955e-07 8.2286993e-17) triclinic box = (0.074327576 0.042879519 0.10739446) to (5.8816867 3.5601183 6.8950537) with tilt (1.2625692e-14 -1.1371955e-07 8.2286993e-17) triclinic box = (0.074327576 0.042879519 0.10739446) to (5.8816867 3.5601183 6.8950537) with tilt (1.2628858e-14 -1.1371955e-07 8.2286993e-17) triclinic box = (0.074327576 0.042879519 0.10739446) to (5.8816867 3.5601183 6.8950537) with tilt (1.2628858e-14 -1.1374808e-07 8.2286993e-17) triclinic box = (0.074327576 0.042879519 0.10739446) to (5.8816867 3.5601183 6.8950537) with tilt (1.2628858e-14 -1.1374808e-07 8.2307632e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891702 estimated absolute RMS force accuracy = 2.5350334e-05 estimated relative force accuracy = 1.7604833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.017129767 -4.6773526 9709.0852 8304.6923 12645.396 1.2478671e-09 -0.016903025 7.4363143e-09 -4.6773526 9709.0852 8304.6923 12645.396 1.2478671e-09 -0.016903025 7.4363143e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 3857.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074346214 0.042879519 0.10739446) to (5.8831616 3.5601183 6.8950537) with tilt (1.2628858e-14 -1.1374808e-07 8.2307632e-17) triclinic box = (0.074346214 0.042890272 0.10739446) to (5.8831616 3.561011 6.8950537) with tilt (1.2628858e-14 -1.1374808e-07 8.2307632e-17) triclinic box = (0.074346214 0.042890272 0.10742139) to (5.8831616 3.561011 6.8967826) with tilt (1.2628858e-14 -1.1374808e-07 8.2307632e-17) triclinic box = (0.074346214 0.042890272 0.10742139) to (5.8831616 3.561011 6.8967826) with tilt (1.2632025e-14 -1.1374808e-07 8.2307632e-17) triclinic box = (0.074346214 0.042890272 0.10742139) to (5.8831616 3.561011 6.8967826) with tilt (1.2632025e-14 -1.137766e-07 8.2307632e-17) triclinic box = (0.074346214 0.042890272 0.10742139) to (5.8831616 3.561011 6.8967826) with tilt (1.2632025e-14 -1.137766e-07 8.232827e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916772 estimated absolute RMS force accuracy = 2.5343878e-05 estimated relative force accuracy = 1.7600349e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.015797772 -4.6773899 8879.8643 7434.5866 11727.794 -3.8590253e-09 -0.27625197 6.076118e-09 -4.6773899 8879.8643 7434.5866 11727.794 -3.8590253e-09 -0.27625197 6.076118e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92516 ave 92516 max 92516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92516 Ave neighs/atom = 3854.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074364852 0.042890272 0.10742139) to (5.8846364 3.561011 6.8967826) with tilt (1.2632025e-14 -1.137766e-07 8.232827e-17) triclinic box = (0.074364852 0.042901024 0.10742139) to (5.8846364 3.5619037 6.8967826) with tilt (1.2632025e-14 -1.137766e-07 8.232827e-17) triclinic box = (0.074364852 0.042901024 0.10744832) to (5.8846364 3.5619037 6.8985116) with tilt (1.2632025e-14 -1.137766e-07 8.232827e-17) triclinic box = (0.074364852 0.042901024 0.10744832) to (5.8846364 3.5619037 6.8985116) with tilt (1.2635192e-14 -1.137766e-07 8.232827e-17) triclinic box = (0.074364852 0.042901024 0.10744832) to (5.8846364 3.5619037 6.8985116) with tilt (1.2635192e-14 -1.1380512e-07 8.232827e-17) triclinic box = (0.074364852 0.042901024 0.10744832) to (5.8846364 3.5619037 6.8985116) with tilt (1.2635192e-14 -1.1380512e-07 8.2348909e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916523 estimated absolute RMS force accuracy = 2.5337427e-05 estimated relative force accuracy = 1.7595869e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.014474394 -4.6774177 8055.4402 6580.2492 10803.472 -1.1350194e-08 -0.21666618 -3.691986e-09 -4.6774177 8055.4402 6580.2492 10803.472 -1.1350194e-08 -0.21666618 -3.691986e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92452 ave 92452 max 92452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92452 Ave neighs/atom = 3852.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07438349 0.042901024 0.10744832) to (5.8861113 3.5619037 6.8985116) with tilt (1.2635192e-14 -1.1380512e-07 8.2348909e-17) triclinic box = (0.07438349 0.042911776 0.10744832) to (5.8861113 3.5627964 6.8985116) with tilt (1.2635192e-14 -1.1380512e-07 8.2348909e-17) triclinic box = (0.07438349 0.042911776 0.10747525) to (5.8861113 3.5627964 6.9002405) with tilt (1.2635192e-14 -1.1380512e-07 8.2348909e-17) triclinic box = (0.07438349 0.042911776 0.10747525) to (5.8861113 3.5627964 6.9002405) with tilt (1.2638359e-14 -1.1380512e-07 8.2348909e-17) triclinic box = (0.07438349 0.042911776 0.10747525) to (5.8861113 3.5627964 6.9002405) with tilt (1.2638359e-14 -1.1383364e-07 8.2348909e-17) triclinic box = (0.07438349 0.042911776 0.10747525) to (5.8861113 3.5627964 6.9002405) with tilt (1.2638359e-14 -1.1383364e-07 8.2369548e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916275 estimated absolute RMS force accuracy = 2.5330981e-05 estimated relative force accuracy = 1.7591393e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.013142462 -4.6774076 7240.2405 5726.2143 9902.7191 -6.4793718e-09 -0.035807074 6.2808932e-09 -4.6774076 7240.2405 5726.2143 9902.7191 -6.4793718e-09 -0.035807074 6.2808932e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92364 ave 92364 max 92364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92364 Ave neighs/atom = 3848.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074402128 0.042911776 0.10747525) to (5.8875861 3.5627964 6.9002405) with tilt (1.2638359e-14 -1.1383364e-07 8.2369548e-17) triclinic box = (0.074402128 0.042922528 0.10747525) to (5.8875861 3.5636891 6.9002405) with tilt (1.2638359e-14 -1.1383364e-07 8.2369548e-17) triclinic box = (0.074402128 0.042922528 0.10750218) to (5.8875861 3.5636891 6.9019695) with tilt (1.2638359e-14 -1.1383364e-07 8.2369548e-17) triclinic box = (0.074402128 0.042922528 0.10750218) to (5.8875861 3.5636891 6.9019695) with tilt (1.2641525e-14 -1.1383364e-07 8.2369548e-17) triclinic box = (0.074402128 0.042922528 0.10750218) to (5.8875861 3.5636891 6.9019695) with tilt (1.2641525e-14 -1.1386217e-07 8.2369548e-17) triclinic box = (0.074402128 0.042922528 0.10750218) to (5.8875861 3.5636891 6.9019695) with tilt (1.2641525e-14 -1.1386217e-07 8.2390187e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916027 estimated absolute RMS force accuracy = 2.5324539e-05 estimated relative force accuracy = 1.7586919e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.011973046 -4.67746 6418.1564 4864.5122 8981.3909 -1.6127728e-08 -0.11962284 6.6841095e-10 -4.67746 6418.1564 4864.5122 8981.3909 -1.6127728e-08 -0.11962284 6.6841095e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92348 ave 92348 max 92348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92348 Ave neighs/atom = 3847.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074420765 0.042922528 0.10750218) to (5.889061 3.5636891 6.9019695) with tilt (1.2641525e-14 -1.1386217e-07 8.2390187e-17) triclinic box = (0.074420765 0.04293328 0.10750218) to (5.889061 3.5645818 6.9019695) with tilt (1.2641525e-14 -1.1386217e-07 8.2390187e-17) triclinic box = (0.074420765 0.04293328 0.10752911) to (5.889061 3.5645818 6.9036984) with tilt (1.2641525e-14 -1.1386217e-07 8.2390187e-17) triclinic box = (0.074420765 0.04293328 0.10752911) to (5.889061 3.5645818 6.9036984) with tilt (1.2644692e-14 -1.1386217e-07 8.2390187e-17) triclinic box = (0.074420765 0.04293328 0.10752911) to (5.889061 3.5645818 6.9036984) with tilt (1.2644692e-14 -1.1389069e-07 8.2390187e-17) triclinic box = (0.074420765 0.04293328 0.10752911) to (5.889061 3.5645818 6.9036984) with tilt (1.2644692e-14 -1.1389069e-07 8.2410826e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915778 estimated absolute RMS force accuracy = 2.5318102e-05 estimated relative force accuracy = 1.7582449e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.010860512 -4.677464 5604.4866 4019.0482 8077.726 -4.7023812e-09 0.12188977 -6.204295e-10 -4.677464 5604.4866 4019.0482 8077.726 -4.7023812e-09 0.12188977 -6.204295e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074439403 0.04293328 0.10752911) to (5.8905358 3.5645818 6.9036984) with tilt (1.2644692e-14 -1.1389069e-07 8.2410826e-17) triclinic box = (0.074439403 0.042944032 0.10752911) to (5.8905358 3.5654745 6.9036984) with tilt (1.2644692e-14 -1.1389069e-07 8.2410826e-17) triclinic box = (0.074439403 0.042944032 0.10755603) to (5.8905358 3.5654745 6.9054274) with tilt (1.2644692e-14 -1.1389069e-07 8.2410826e-17) triclinic box = (0.074439403 0.042944032 0.10755603) to (5.8905358 3.5654745 6.9054274) with tilt (1.2647859e-14 -1.1389069e-07 8.2410826e-17) triclinic box = (0.074439403 0.042944032 0.10755603) to (5.8905358 3.5654745 6.9054274) with tilt (1.2647859e-14 -1.1391921e-07 8.2410826e-17) triclinic box = (0.074439403 0.042944032 0.10755603) to (5.8905358 3.5654745 6.9054274) with tilt (1.2647859e-14 -1.1391921e-07 8.2431464e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891553 estimated absolute RMS force accuracy = 2.531167e-05 estimated relative force accuracy = 1.7577982e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0097534202 -4.6774712 4796.8277 3172.0468 7180.5244 -1.7184991e-08 0.050565589 1.4925979e-08 -4.6774712 4796.8277 3172.0468 7180.5244 -1.7184991e-08 0.050565589 1.4925979e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92268 ave 92268 max 92268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92268 Ave neighs/atom = 3844.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074458041 0.042944032 0.10755603) to (5.8920106 3.5654745 6.9054274) with tilt (1.2647859e-14 -1.1391921e-07 8.2431464e-17) triclinic box = (0.074458041 0.042954784 0.10755603) to (5.8920106 3.5663672 6.9054274) with tilt (1.2647859e-14 -1.1391921e-07 8.2431464e-17) triclinic box = (0.074458041 0.042954784 0.10758296) to (5.8920106 3.5663672 6.9071563) with tilt (1.2647859e-14 -1.1391921e-07 8.2431464e-17) triclinic box = (0.074458041 0.042954784 0.10758296) to (5.8920106 3.5663672 6.9071563) with tilt (1.2651025e-14 -1.1391921e-07 8.2431464e-17) triclinic box = (0.074458041 0.042954784 0.10758296) to (5.8920106 3.5663672 6.9071563) with tilt (1.2651025e-14 -1.1394773e-07 8.2431464e-17) triclinic box = (0.074458041 0.042954784 0.10758296) to (5.8920106 3.5663672 6.9071563) with tilt (1.2651025e-14 -1.1394773e-07 8.2452103e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915282 estimated absolute RMS force accuracy = 2.5305243e-05 estimated relative force accuracy = 1.7573519e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0086564689 -4.6774847 3985.2036 2324.6561 6275.8723 -5.7178826e-09 -0.12558577 1.1991246e-09 -4.6774847 3985.2036 2324.6561 6275.8723 -5.7178826e-09 -0.12558577 1.1991246e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074476679 0.042954784 0.10758296) to (5.8934855 3.5663672 6.9071563) with tilt (1.2651025e-14 -1.1394773e-07 8.2452103e-17) triclinic box = (0.074476679 0.042965537 0.10758296) to (5.8934855 3.5672599 6.9071563) with tilt (1.2651025e-14 -1.1394773e-07 8.2452103e-17) triclinic box = (0.074476679 0.042965537 0.10760989) to (5.8934855 3.5672599 6.9088853) with tilt (1.2651025e-14 -1.1394773e-07 8.2452103e-17) triclinic box = (0.074476679 0.042965537 0.10760989) to (5.8934855 3.5672599 6.9088853) with tilt (1.2654192e-14 -1.1394773e-07 8.2452103e-17) triclinic box = (0.074476679 0.042965537 0.10760989) to (5.8934855 3.5672599 6.9088853) with tilt (1.2654192e-14 -1.1397626e-07 8.2452103e-17) triclinic box = (0.074476679 0.042965537 0.10760989) to (5.8934855 3.5672599 6.9088853) with tilt (1.2654192e-14 -1.1397626e-07 8.2472742e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915034 estimated absolute RMS force accuracy = 2.5298821e-05 estimated relative force accuracy = 1.7569059e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0075667722 -4.6774994 3180.312 1482.4545 5374.4594 -4.8028116e-09 -0.046028228 3.4048053e-09 -4.6774994 3180.312 1482.4545 5374.4594 -4.8028116e-09 -0.046028228 3.4048053e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92108 ave 92108 max 92108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92108 Ave neighs/atom = 3837.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074495317 0.042965537 0.10760989) to (5.8949603 3.5672599 6.9088853) with tilt (1.2654192e-14 -1.1397626e-07 8.2472742e-17) triclinic box = (0.074495317 0.042976289 0.10760989) to (5.8949603 3.5681526 6.9088853) with tilt (1.2654192e-14 -1.1397626e-07 8.2472742e-17) triclinic box = (0.074495317 0.042976289 0.10763682) to (5.8949603 3.5681526 6.9106142) with tilt (1.2654192e-14 -1.1397626e-07 8.2472742e-17) triclinic box = (0.074495317 0.042976289 0.10763682) to (5.8949603 3.5681526 6.9106142) with tilt (1.2657359e-14 -1.1397626e-07 8.2472742e-17) triclinic box = (0.074495317 0.042976289 0.10763682) to (5.8949603 3.5681526 6.9106142) with tilt (1.2657359e-14 -1.1400478e-07 8.2472742e-17) triclinic box = (0.074495317 0.042976289 0.10763682) to (5.8949603 3.5681526 6.9106142) with tilt (1.2657359e-14 -1.1400478e-07 8.2493381e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914786 estimated absolute RMS force accuracy = 2.5292403e-05 estimated relative force accuracy = 1.7564602e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0064523345 -4.677509 2376.0051 641.86255 4480.2997 -4.7124368e-09 0.16821518 3.1638287e-09 -4.677509 2376.0051 641.86255 4480.2997 -4.7124368e-09 0.16821518 3.1638287e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92068 ave 92068 max 92068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92068 Ave neighs/atom = 3836.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074513954 0.042976289 0.10763682) to (5.8964352 3.5681526 6.9106142) with tilt (1.2657359e-14 -1.1400478e-07 8.2493381e-17) triclinic box = (0.074513954 0.042987041 0.10763682) to (5.8964352 3.5690453 6.9106142) with tilt (1.2657359e-14 -1.1400478e-07 8.2493381e-17) triclinic box = (0.074513954 0.042987041 0.10766375) to (5.8964352 3.5690453 6.9123432) with tilt (1.2657359e-14 -1.1400478e-07 8.2493381e-17) triclinic box = (0.074513954 0.042987041 0.10766375) to (5.8964352 3.5690453 6.9123432) with tilt (1.2660526e-14 -1.1400478e-07 8.2493381e-17) triclinic box = (0.074513954 0.042987041 0.10766375) to (5.8964352 3.5690453 6.9123432) with tilt (1.2660526e-14 -1.140333e-07 8.2493381e-17) triclinic box = (0.074513954 0.042987041 0.10766375) to (5.8964352 3.5690453 6.9123432) with tilt (1.2660526e-14 -1.140333e-07 8.251402e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914538 estimated absolute RMS force accuracy = 2.5285991e-05 estimated relative force accuracy = 1.7560149e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0053557109 -4.6775088 1576.2182 -191.13869 3593.041 -7.3585648e-09 -0.051539743 -3.3920908e-09 -4.6775088 1576.2182 -191.13869 3593.041 -7.3585648e-09 -0.051539743 -3.3920908e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074532592 0.042987041 0.10766375) to (5.89791 3.5690453 6.9123432) with tilt (1.2660526e-14 -1.140333e-07 8.251402e-17) triclinic box = (0.074532592 0.042997793 0.10766375) to (5.89791 3.569938 6.9123432) with tilt (1.2660526e-14 -1.140333e-07 8.251402e-17) triclinic box = (0.074532592 0.042997793 0.10769068) to (5.89791 3.569938 6.9140721) with tilt (1.2660526e-14 -1.140333e-07 8.251402e-17) triclinic box = (0.074532592 0.042997793 0.10769068) to (5.89791 3.569938 6.9140721) with tilt (1.2663692e-14 -1.140333e-07 8.251402e-17) triclinic box = (0.074532592 0.042997793 0.10769068) to (5.89791 3.569938 6.9140721) with tilt (1.2663692e-14 -1.1406182e-07 8.251402e-17) triclinic box = (0.074532592 0.042997793 0.10769068) to (5.89791 3.569938 6.9140721) with tilt (1.2663692e-14 -1.1406182e-07 8.2534659e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891429 estimated absolute RMS force accuracy = 2.5279583e-05 estimated relative force accuracy = 1.7555698e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0042735229 -4.6775128 780.49423 -1028.9904 2698.725 -1.4922808e-08 -0.047434287 6.9089733e-09 -4.6775128 780.49423 -1028.9904 2698.725 -1.4922808e-08 -0.047434287 6.9089733e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91916 ave 91916 max 91916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91916 Ave neighs/atom = 3829.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07455123 0.042997793 0.10769068) to (5.8993849 3.569938 6.9140721) with tilt (1.2663692e-14 -1.1406182e-07 8.2534659e-17) triclinic box = (0.07455123 0.043008545 0.10769068) to (5.8993849 3.5708308 6.9140721) with tilt (1.2663692e-14 -1.1406182e-07 8.2534659e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2663692e-14 -1.1406182e-07 8.2534659e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1406182e-07 8.2534659e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2534659e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914042 estimated absolute RMS force accuracy = 2.5273179e-05 estimated relative force accuracy = 1.7551252e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0031580102 -4.6775221 -21.82522 -1859.3902 1816.0494 3.1287099e-09 0.082646768 4.561426e-09 -4.6775221 -21.82522 -1859.3902 1816.0494 3.1287099e-09 0.082646768 4.561426e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91860 ave 91860 max 91860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91860 Ave neighs/atom = 3827.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074569868 0.043008545 0.10771761) to (5.9008597 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074569868 0.043019297 0.10771761) to (5.9008597 3.5717235 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074569868 0.043019297 0.10774454) to (5.9008597 3.5717235 6.91753) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074569868 0.043019297 0.10774454) to (5.9008597 3.5717235 6.91753) with tilt (1.2670026e-14 -1.1409035e-07 8.2555297e-17) triclinic box = (0.074569868 0.043019297 0.10774454) to (5.9008597 3.5717235 6.91753) with tilt (1.2670026e-14 -1.1411887e-07 8.2555297e-17) triclinic box = (0.074569868 0.043019297 0.10774454) to (5.9008597 3.5717235 6.91753) with tilt (1.2670026e-14 -1.1411887e-07 8.2575936e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913794 estimated absolute RMS force accuracy = 2.5266781e-05 estimated relative force accuracy = 1.7546808e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0023906467 -4.6775132 -806.42578 -2683.9541 936.32362 -7.5756157e-09 0.12120579 2.3491133e-09 -4.6775132 -806.42578 -2683.9541 936.32362 -7.5756157e-09 0.12120579 2.3491133e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074588506 0.043019297 0.10774454) to (5.9023346 3.5717235 6.91753) with tilt (1.2670026e-14 -1.1411887e-07 8.2575936e-17) triclinic box = (0.074588506 0.043030049 0.10774454) to (5.9023346 3.5726162 6.91753) with tilt (1.2670026e-14 -1.1411887e-07 8.2575936e-17) triclinic box = (0.074588506 0.043030049 0.10777147) to (5.9023346 3.5726162 6.919259) with tilt (1.2670026e-14 -1.1411887e-07 8.2575936e-17) triclinic box = (0.074588506 0.043030049 0.10777147) to (5.9023346 3.5726162 6.919259) with tilt (1.2673192e-14 -1.1411887e-07 8.2575936e-17) triclinic box = (0.074588506 0.043030049 0.10777147) to (5.9023346 3.5726162 6.919259) with tilt (1.2673192e-14 -1.1414739e-07 8.2575936e-17) triclinic box = (0.074588506 0.043030049 0.10777147) to (5.9023346 3.5726162 6.919259) with tilt (1.2673192e-14 -1.1414739e-07 8.2596575e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913546 estimated absolute RMS force accuracy = 2.5260387e-05 estimated relative force accuracy = 1.7542368e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0023338329 -4.6775117 -1596.5382 -3510.1565 55.309643 -1.0234891e-08 0.066947342 1.7051883e-09 -4.6775117 -1596.5382 -3510.1565 55.309643 -1.0234891e-08 0.066947342 1.7051883e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91748 ave 91748 max 91748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91748 Ave neighs/atom = 3822.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074607143 0.043030049 0.10777147) to (5.9038094 3.5726162 6.919259) with tilt (1.2673192e-14 -1.1414739e-07 8.2596575e-17) triclinic box = (0.074607143 0.043040801 0.10777147) to (5.9038094 3.5735089 6.919259) with tilt (1.2673192e-14 -1.1414739e-07 8.2596575e-17) triclinic box = (0.074607143 0.043040801 0.1077984) to (5.9038094 3.5735089 6.9209879) with tilt (1.2673192e-14 -1.1414739e-07 8.2596575e-17) triclinic box = (0.074607143 0.043040801 0.1077984) to (5.9038094 3.5735089 6.9209879) with tilt (1.2676359e-14 -1.1414739e-07 8.2596575e-17) triclinic box = (0.074607143 0.043040801 0.1077984) to (5.9038094 3.5735089 6.9209879) with tilt (1.2676359e-14 -1.1417591e-07 8.2596575e-17) triclinic box = (0.074607143 0.043040801 0.1077984) to (5.9038094 3.5735089 6.9209879) with tilt (1.2676359e-14 -1.1417591e-07 8.2617214e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913299 estimated absolute RMS force accuracy = 2.5253998e-05 estimated relative force accuracy = 1.7537931e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0027683709 -4.6775144 -2385.3983 -4331.636 -822.26008 4.0117036e-10 0.055812859 1.1375006e-08 -4.6775144 -2385.3983 -4331.636 -822.26008 4.0117036e-10 0.055812859 1.1375006e-08 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91640 ave 91640 max 91640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91640 Ave neighs/atom = 3818.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074625781 0.043040801 0.1077984) to (5.9052843 3.5735089 6.9209879) with tilt (1.2676359e-14 -1.1417591e-07 8.2617214e-17) triclinic box = (0.074625781 0.043051554 0.1077984) to (5.9052843 3.5744016 6.9209879) with tilt (1.2676359e-14 -1.1417591e-07 8.2617214e-17) triclinic box = (0.074625781 0.043051554 0.10782533) to (5.9052843 3.5744016 6.9227169) with tilt (1.2676359e-14 -1.1417591e-07 8.2617214e-17) triclinic box = (0.074625781 0.043051554 0.10782533) to (5.9052843 3.5744016 6.9227169) with tilt (1.2679526e-14 -1.1417591e-07 8.2617214e-17) triclinic box = (0.074625781 0.043051554 0.10782533) to (5.9052843 3.5744016 6.9227169) with tilt (1.2679526e-14 -1.1420444e-07 8.2617214e-17) triclinic box = (0.074625781 0.043051554 0.10782533) to (5.9052843 3.5744016 6.9227169) with tilt (1.2679526e-14 -1.1420444e-07 8.2637853e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913051 estimated absolute RMS force accuracy = 2.5247614e-05 estimated relative force accuracy = 1.7533498e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0040859134 -4.6774837 -3164.0055 -5147.6764 -1689.7072 -5.7500115e-09 -0.085258416 1.0766175e-09 -4.6774837 -3164.0055 -5147.6764 -1689.7072 -5.7500115e-09 -0.085258416 1.0766175e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91612 ave 91612 max 91612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91612 Ave neighs/atom = 3817.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074644419 0.043051554 0.10782533) to (5.9067591 3.5744016 6.9227169) with tilt (1.2679526e-14 -1.1420444e-07 8.2637853e-17) triclinic box = (0.074644419 0.043062306 0.10782533) to (5.9067591 3.5752943 6.9227169) with tilt (1.2679526e-14 -1.1420444e-07 8.2637853e-17) triclinic box = (0.074644419 0.043062306 0.10785226) to (5.9067591 3.5752943 6.9244458) with tilt (1.2679526e-14 -1.1420444e-07 8.2637853e-17) triclinic box = (0.074644419 0.043062306 0.10785226) to (5.9067591 3.5752943 6.9244458) with tilt (1.2682693e-14 -1.1420444e-07 8.2637853e-17) triclinic box = (0.074644419 0.043062306 0.10785226) to (5.9067591 3.5752943 6.9244458) with tilt (1.2682693e-14 -1.1423296e-07 8.2637853e-17) triclinic box = (0.074644419 0.043062306 0.10785226) to (5.9067591 3.5752943 6.9244458) with tilt (1.2682693e-14 -1.1423296e-07 8.2658492e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912804 estimated absolute RMS force accuracy = 2.5241235e-05 estimated relative force accuracy = 1.7529068e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0053999651 -4.6774947 -3947.8082 -5965.226 -2562.8475 -1.0550318e-08 0.008118743 -5.1053855e-09 -4.6774947 -3947.8082 -5965.226 -2562.8475 -1.0550318e-08 0.008118743 -5.1053855e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91540 ave 91540 max 91540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91540 Ave neighs/atom = 3814.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074663057 0.043062306 0.10785226) to (5.908234 3.5752943 6.9244458) with tilt (1.2682693e-14 -1.1423296e-07 8.2658492e-17) triclinic box = (0.074663057 0.043073058 0.10785226) to (5.908234 3.576187 6.9244458) with tilt (1.2682693e-14 -1.1423296e-07 8.2658492e-17) triclinic box = (0.074663057 0.043073058 0.10787919) to (5.908234 3.576187 6.9261748) with tilt (1.2682693e-14 -1.1423296e-07 8.2658492e-17) triclinic box = (0.074663057 0.043073058 0.10787919) to (5.908234 3.576187 6.9261748) with tilt (1.2685859e-14 -1.1423296e-07 8.2658492e-17) triclinic box = (0.074663057 0.043073058 0.10787919) to (5.908234 3.576187 6.9261748) with tilt (1.2685859e-14 -1.1426148e-07 8.2658492e-17) triclinic box = (0.074663057 0.043073058 0.10787919) to (5.908234 3.576187 6.9261748) with tilt (1.2685859e-14 -1.1426148e-07 8.267913e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912556 estimated absolute RMS force accuracy = 2.523486e-05 estimated relative force accuracy = 1.7524641e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0067250682 -4.6774779 -4724.4746 -6776.6491 -3430.8461 -1.7350553e-09 0.13481087 -4.0134445e-09 -4.6774779 -4724.4746 -6776.6491 -3430.8461 -1.7350553e-09 0.13481087 -4.0134445e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91476 ave 91476 max 91476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91476 Ave neighs/atom = 3811.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074681695 0.043073058 0.10787919) to (5.9097088 3.576187 6.9261748) with tilt (1.2685859e-14 -1.1426148e-07 8.267913e-17) triclinic box = (0.074681695 0.04308381 0.10787919) to (5.9097088 3.5770797 6.9261748) with tilt (1.2685859e-14 -1.1426148e-07 8.267913e-17) triclinic box = (0.074681695 0.04308381 0.10790612) to (5.9097088 3.5770797 6.9279037) with tilt (1.2685859e-14 -1.1426148e-07 8.267913e-17) triclinic box = (0.074681695 0.04308381 0.10790612) to (5.9097088 3.5770797 6.9279037) with tilt (1.2689026e-14 -1.1426148e-07 8.267913e-17) triclinic box = (0.074681695 0.04308381 0.10790612) to (5.9097088 3.5770797 6.9279037) with tilt (1.2689026e-14 -1.1429e-07 8.267913e-17) triclinic box = (0.074681695 0.04308381 0.10790612) to (5.9097088 3.5770797 6.9279037) with tilt (1.2689026e-14 -1.1429e-07 8.2699769e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912309 estimated absolute RMS force accuracy = 2.5228491e-05 estimated relative force accuracy = 1.7520217e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0080460466 -4.6774532 -5497.8749 -7587.2958 -4290.3447 -8.5271039e-09 0.10774478 1.7227102e-09 -4.6774532 -5497.8749 -7587.2958 -4290.3447 -8.5271039e-09 0.10774478 1.7227102e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91420 ave 91420 max 91420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91420 Ave neighs/atom = 3809.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074700332 0.04308381 0.10790612) to (5.9111836 3.5770797 6.9279037) with tilt (1.2689026e-14 -1.1429e-07 8.2699769e-17) triclinic box = (0.074700332 0.043094562 0.10790612) to (5.9111836 3.5779724 6.9279037) with tilt (1.2689026e-14 -1.1429e-07 8.2699769e-17) triclinic box = (0.074700332 0.043094562 0.10793305) to (5.9111836 3.5779724 6.9296327) with tilt (1.2689026e-14 -1.1429e-07 8.2699769e-17) triclinic box = (0.074700332 0.043094562 0.10793305) to (5.9111836 3.5779724 6.9296327) with tilt (1.2692193e-14 -1.1429e-07 8.2699769e-17) triclinic box = (0.074700332 0.043094562 0.10793305) to (5.9111836 3.5779724 6.9296327) with tilt (1.2692193e-14 -1.1431853e-07 8.2699769e-17) triclinic box = (0.074700332 0.043094562 0.10793305) to (5.9111836 3.5779724 6.9296327) with tilt (1.2692193e-14 -1.1431853e-07 8.2720408e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912061 estimated absolute RMS force accuracy = 2.5222126e-05 estimated relative force accuracy = 1.7515797e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.0093596947 -4.6774367 -6272.0005 -8393.2556 -5148.4881 -5.9031309e-09 0.14328247 3.7484596e-09 -4.6774367 -6272.0005 -8393.2556 -5148.4881 -5.9031309e-09 0.14328247 3.7484596e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91292 ave 91292 max 91292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91292 Ave neighs/atom = 3803.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07471897 0.043094562 0.10793305) to (5.9126585 3.5779724 6.9296327) with tilt (1.2692193e-14 -1.1431853e-07 8.2720408e-17) triclinic box = (0.07471897 0.043105314 0.10793305) to (5.9126585 3.5788651 6.9296327) with tilt (1.2692193e-14 -1.1431853e-07 8.2720408e-17) triclinic box = (0.07471897 0.043105314 0.10795998) to (5.9126585 3.5788651 6.9313616) with tilt (1.2692193e-14 -1.1431853e-07 8.2720408e-17) triclinic box = (0.07471897 0.043105314 0.10795998) to (5.9126585 3.5788651 6.9313616) with tilt (1.2695359e-14 -1.1431853e-07 8.2720408e-17) triclinic box = (0.07471897 0.043105314 0.10795998) to (5.9126585 3.5788651 6.9313616) with tilt (1.2695359e-14 -1.1434705e-07 8.2720408e-17) triclinic box = (0.07471897 0.043105314 0.10795998) to (5.9126585 3.5788651 6.9313616) with tilt (1.2695359e-14 -1.1434705e-07 8.2741047e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911814 estimated absolute RMS force accuracy = 2.5215765e-05 estimated relative force accuracy = 1.751138e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.010675937 -4.6774293 -7039.4004 -9200.1779 -6012.8631 5.05885e-09 -0.075159161 -4.8902214e-09 -4.6774293 -7039.4004 -9200.1779 -6012.8631 5.05885e-09 -0.075159161 -4.8902214e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91148 ave 91148 max 91148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91148 Ave neighs/atom = 3797.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074737608 0.043105314 0.10795998) to (5.9141333 3.5788651 6.9313616) with tilt (1.2695359e-14 -1.1434705e-07 8.2741047e-17) triclinic box = (0.074737608 0.043116066 0.10795998) to (5.9141333 3.5797578 6.9313616) with tilt (1.2695359e-14 -1.1434705e-07 8.2741047e-17) triclinic box = (0.074737608 0.043116066 0.1079869) to (5.9141333 3.5797578 6.9330906) with tilt (1.2695359e-14 -1.1434705e-07 8.2741047e-17) triclinic box = (0.074737608 0.043116066 0.1079869) to (5.9141333 3.5797578 6.9330906) with tilt (1.2698526e-14 -1.1434705e-07 8.2741047e-17) triclinic box = (0.074737608 0.043116066 0.1079869) to (5.9141333 3.5797578 6.9330906) with tilt (1.2698526e-14 -1.1437557e-07 8.2741047e-17) triclinic box = (0.074737608 0.043116066 0.1079869) to (5.9141333 3.5797578 6.9330906) with tilt (1.2698526e-14 -1.1437557e-07 8.2761686e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911567 estimated absolute RMS force accuracy = 2.520941e-05 estimated relative force accuracy = 1.7506966e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.01200017 -4.67739 -7805.5857 -9996.7879 -6859.8759 0.00077354197 -0.3678532 -0.0003273145 -4.67739 -7805.5857 -9996.7879 -6859.8759 0.00077354197 -0.3678532 -0.0003273145 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91056 ave 91056 max 91056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91056 Ave neighs/atom = 3794 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074756246 0.043116066 0.1079869) to (5.9156082 3.5797578 6.9330906) with tilt (1.2698526e-14 -1.1437557e-07 8.2761686e-17) triclinic box = (0.074756246 0.043126819 0.1079869) to (5.9156082 3.5806505 6.9330906) with tilt (1.2698526e-14 -1.1437557e-07 8.2761686e-17) triclinic box = (0.074756246 0.043126819 0.10801383) to (5.9156082 3.5806505 6.9348195) with tilt (1.2698526e-14 -1.1437557e-07 8.2761686e-17) triclinic box = (0.074756246 0.043126819 0.10801383) to (5.9156082 3.5806505 6.9348195) with tilt (1.2701693e-14 -1.1437557e-07 8.2761686e-17) triclinic box = (0.074756246 0.043126819 0.10801383) to (5.9156082 3.5806505 6.9348195) with tilt (1.2701693e-14 -1.144041e-07 8.2761686e-17) triclinic box = (0.074756246 0.043126819 0.10801383) to (5.9156082 3.5806505 6.9348195) with tilt (1.2701693e-14 -1.144041e-07 8.2782324e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911319 estimated absolute RMS force accuracy = 2.5203059e-05 estimated relative force accuracy = 1.7502556e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.013315333 -4.6773714 -8569.421 -10798.241 -7711.4085 -1.277214e-08 -0.22721166 -2.1609883e-09 -4.6773714 -8569.421 -10798.241 -7711.4085 -1.277214e-08 -0.22721166 -2.1609883e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90952 ave 90952 max 90952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90952 Ave neighs/atom = 3789.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074774884 0.043126819 0.10801383) to (5.917083 3.5806505 6.9348195) with tilt (1.2701693e-14 -1.144041e-07 8.2782324e-17) triclinic box = (0.074774884 0.043137571 0.10801383) to (5.917083 3.5815432 6.9348195) with tilt (1.2701693e-14 -1.144041e-07 8.2782324e-17) triclinic box = (0.074774884 0.043137571 0.10804076) to (5.917083 3.5815432 6.9365485) with tilt (1.2701693e-14 -1.144041e-07 8.2782324e-17) triclinic box = (0.074774884 0.043137571 0.10804076) to (5.917083 3.5815432 6.9365485) with tilt (1.270486e-14 -1.144041e-07 8.2782324e-17) triclinic box = (0.074774884 0.043137571 0.10804076) to (5.917083 3.5815432 6.9365485) with tilt (1.270486e-14 -1.1443262e-07 8.2782324e-17) triclinic box = (0.074774884 0.043137571 0.10804076) to (5.917083 3.5815432 6.9365485) with tilt (1.270486e-14 -1.1443262e-07 8.2802963e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911072 estimated absolute RMS force accuracy = 2.5196713e-05 estimated relative force accuracy = 1.7498148e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.01462339 -4.6773573 -9332.3574 -11593.379 -8563.9819 -4.9285249e-09 -0.0065328023 6.8499327e-09 -4.6773573 -9332.3574 -11593.379 -8563.9819 -4.9285249e-09 -0.0065328023 6.8499327e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90860 ave 90860 max 90860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90860 Ave neighs/atom = 3785.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074793522 0.043137571 0.10804076) to (5.9185579 3.5815432 6.9365485) with tilt (1.270486e-14 -1.1443262e-07 8.2802963e-17) triclinic box = (0.074793522 0.043148323 0.10804076) to (5.9185579 3.582436 6.9365485) with tilt (1.270486e-14 -1.1443262e-07 8.2802963e-17) triclinic box = (0.074793522 0.043148323 0.10806769) to (5.9185579 3.582436 6.9382774) with tilt (1.270486e-14 -1.1443262e-07 8.2802963e-17) triclinic box = (0.074793522 0.043148323 0.10806769) to (5.9185579 3.582436 6.9382774) with tilt (1.2708026e-14 -1.1443262e-07 8.2802963e-17) triclinic box = (0.074793522 0.043148323 0.10806769) to (5.9185579 3.582436 6.9382774) with tilt (1.2708026e-14 -1.1446114e-07 8.2802963e-17) triclinic box = (0.074793522 0.043148323 0.10806769) to (5.9185579 3.582436 6.9382774) with tilt (1.2708026e-14 -1.1446114e-07 8.2823602e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910825 estimated absolute RMS force accuracy = 2.5190371e-05 estimated relative force accuracy = 1.7493745e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.01594104 -4.6773208 -10089.7 -12384.655 -9408.4266 -1.3395572e-08 -0.031699922 9.0219331e-09 -4.6773208 -10089.7 -12384.655 -9408.4266 -1.3395572e-08 -0.031699922 9.0219331e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90844 ave 90844 max 90844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90844 Ave neighs/atom = 3785.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074812159 0.043148323 0.10806769) to (5.9200327 3.582436 6.9382774) with tilt (1.2708026e-14 -1.1446114e-07 8.2823602e-17) triclinic box = (0.074812159 0.043159075 0.10806769) to (5.9200327 3.5833287 6.9382774) with tilt (1.2708026e-14 -1.1446114e-07 8.2823602e-17) triclinic box = (0.074812159 0.043159075 0.10809462) to (5.9200327 3.5833287 6.9400064) with tilt (1.2708026e-14 -1.1446114e-07 8.2823602e-17) triclinic box = (0.074812159 0.043159075 0.10809462) to (5.9200327 3.5833287 6.9400064) with tilt (1.2711193e-14 -1.1446114e-07 8.2823602e-17) triclinic box = (0.074812159 0.043159075 0.10809462) to (5.9200327 3.5833287 6.9400064) with tilt (1.2711193e-14 -1.1448966e-07 8.2823602e-17) triclinic box = (0.074812159 0.043159075 0.10809462) to (5.9200327 3.5833287 6.9400064) with tilt (1.2711193e-14 -1.1448966e-07 8.2844241e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910578 estimated absolute RMS force accuracy = 2.5184035e-05 estimated relative force accuracy = 1.7489344e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.017263211 -4.6772908 -10843.687 -13176.665 -10247.47 -9.7072817e-09 -0.10440489 1.5533797e-09 -4.6772908 -10843.687 -13176.665 -10247.47 -9.7072817e-09 -0.10440489 1.5533797e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90728 ave 90728 max 90728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90728 Ave neighs/atom = 3780.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074830797 0.043159075 0.10809462) to (5.9215076 3.5833287 6.9400064) with tilt (1.2711193e-14 -1.1448966e-07 8.2844241e-17) triclinic box = (0.074830797 0.043169827 0.10809462) to (5.9215076 3.5842214 6.9400064) with tilt (1.2711193e-14 -1.1448966e-07 8.2844241e-17) triclinic box = (0.074830797 0.043169827 0.10812155) to (5.9215076 3.5842214 6.9417353) with tilt (1.2711193e-14 -1.1448966e-07 8.2844241e-17) triclinic box = (0.074830797 0.043169827 0.10812155) to (5.9215076 3.5842214 6.9417353) with tilt (1.271436e-14 -1.1448966e-07 8.2844241e-17) triclinic box = (0.074830797 0.043169827 0.10812155) to (5.9215076 3.5842214 6.9417353) with tilt (1.271436e-14 -1.1451819e-07 8.2844241e-17) triclinic box = (0.074830797 0.043169827 0.10812155) to (5.9215076 3.5842214 6.9417353) with tilt (1.271436e-14 -1.1451819e-07 8.286488e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910331 estimated absolute RMS force accuracy = 2.5177703e-05 estimated relative force accuracy = 1.7484947e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.018570267 -4.677249 -11596.677 -13961.58 -11089.94 -2.0038253e-08 -0.052232448 -5.414506e-10 -4.677249 -11596.677 -13961.58 -11089.94 -2.0038253e-08 -0.052232448 -5.414506e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90596 ave 90596 max 90596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90596 Ave neighs/atom = 3774.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074849435 0.043169827 0.10812155) to (5.9229824 3.5842214 6.9417353) with tilt (1.271436e-14 -1.1451819e-07 8.286488e-17) triclinic box = (0.074849435 0.043180579 0.10812155) to (5.9229824 3.5851141 6.9417353) with tilt (1.271436e-14 -1.1451819e-07 8.286488e-17) triclinic box = (0.074849435 0.043180579 0.10814848) to (5.9229824 3.5851141 6.9434643) with tilt (1.271436e-14 -1.1451819e-07 8.286488e-17) triclinic box = (0.074849435 0.043180579 0.10814848) to (5.9229824 3.5851141 6.9434643) with tilt (1.2717526e-14 -1.1451819e-07 8.286488e-17) triclinic box = (0.074849435 0.043180579 0.10814848) to (5.9229824 3.5851141 6.9434643) with tilt (1.2717526e-14 -1.1454671e-07 8.286488e-17) triclinic box = (0.074849435 0.043180579 0.10814848) to (5.9229824 3.5851141 6.9434643) with tilt (1.2717526e-14 -1.1454671e-07 8.2885519e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910084 estimated absolute RMS force accuracy = 2.5171375e-05 estimated relative force accuracy = 1.7480553e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.01987941 -4.6772276 -12347.944 -14745.642 -11925.629 -3.9355306e-09 -0.072988173 -1.044824e-09 -4.6772276 -12347.944 -14745.642 -11925.629 -3.9355306e-09 -0.072988173 -1.044824e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90548 ave 90548 max 90548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90548 Ave neighs/atom = 3772.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074868073 0.043180579 0.10814848) to (5.9244573 3.5851141 6.9434643) with tilt (1.2717526e-14 -1.1454671e-07 8.2885519e-17) triclinic box = (0.074868073 0.043191331 0.10814848) to (5.9244573 3.5860068 6.9434643) with tilt (1.2717526e-14 -1.1454671e-07 8.2885519e-17) triclinic box = (0.074868073 0.043191331 0.10817541) to (5.9244573 3.5860068 6.9451932) with tilt (1.2717526e-14 -1.1454671e-07 8.2885519e-17) triclinic box = (0.074868073 0.043191331 0.10817541) to (5.9244573 3.5860068 6.9451932) with tilt (1.2720693e-14 -1.1454671e-07 8.2885519e-17) triclinic box = (0.074868073 0.043191331 0.10817541) to (5.9244573 3.5860068 6.9451932) with tilt (1.2720693e-14 -1.1457523e-07 8.2885519e-17) triclinic box = (0.074868073 0.043191331 0.10817541) to (5.9244573 3.5860068 6.9451932) with tilt (1.2720693e-14 -1.1457523e-07 8.2906157e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909837 estimated absolute RMS force accuracy = 2.5165053e-05 estimated relative force accuracy = 1.7476162e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.021194438 -4.6771891 -13094.693 -15529.099 -12758.609 -4.9708355e-09 -0.059868592 3.9655784e-09 -4.6771891 -13094.693 -15529.099 -12758.609 -4.9708355e-09 -0.059868592 3.9655784e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90508 ave 90508 max 90508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90508 Ave neighs/atom = 3771.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074886711 0.043191331 0.10817541) to (5.9259321 3.5860068 6.9451932) with tilt (1.2720693e-14 -1.1457523e-07 8.2906157e-17) triclinic box = (0.074886711 0.043202084 0.10817541) to (5.9259321 3.5868995 6.9451932) with tilt (1.2720693e-14 -1.1457523e-07 8.2906157e-17) triclinic box = (0.074886711 0.043202084 0.10820234) to (5.9259321 3.5868995 6.9469222) with tilt (1.2720693e-14 -1.1457523e-07 8.2906157e-17) triclinic box = (0.074886711 0.043202084 0.10820234) to (5.9259321 3.5868995 6.9469222) with tilt (1.272386e-14 -1.1457523e-07 8.2906157e-17) triclinic box = (0.074886711 0.043202084 0.10820234) to (5.9259321 3.5868995 6.9469222) with tilt (1.272386e-14 -1.1460375e-07 8.2906157e-17) triclinic box = (0.074886711 0.043202084 0.10820234) to (5.9259321 3.5868995 6.9469222) with tilt (1.272386e-14 -1.1460375e-07 8.2926796e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909591 estimated absolute RMS force accuracy = 2.5158735e-05 estimated relative force accuracy = 1.7471774e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.022508991 -4.6771413 -13838.549 -16305.732 -13592.608 -8.8134422e-09 0.15939734 5.9784561e-09 -4.6771413 -13838.549 -16305.732 -13592.608 -8.8134422e-09 0.15939734 5.9784561e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90396 ave 90396 max 90396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90396 Ave neighs/atom = 3766.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074905348 0.043202084 0.10820234) to (5.927407 3.5868995 6.9469222) with tilt (1.272386e-14 -1.1460375e-07 8.2926796e-17) triclinic box = (0.074905348 0.043212836 0.10820234) to (5.927407 3.5877922 6.9469222) with tilt (1.272386e-14 -1.1460375e-07 8.2926796e-17) triclinic box = (0.074905348 0.043212836 0.10822927) to (5.927407 3.5877922 6.9486511) with tilt (1.272386e-14 -1.1460375e-07 8.2926796e-17) triclinic box = (0.074905348 0.043212836 0.10822927) to (5.927407 3.5877922 6.9486511) with tilt (1.2727027e-14 -1.1460375e-07 8.2926796e-17) triclinic box = (0.074905348 0.043212836 0.10822927) to (5.927407 3.5877922 6.9486511) with tilt (1.2727027e-14 -1.1463228e-07 8.2926796e-17) triclinic box = (0.074905348 0.043212836 0.10822927) to (5.927407 3.5877922 6.9486511) with tilt (1.2727027e-14 -1.1463228e-07 8.2947435e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909344 estimated absolute RMS force accuracy = 2.5152422e-05 estimated relative force accuracy = 1.746739e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.023818754 -4.6770985 -14580.959 -17079.839 -14413.71 1.4297696e-09 -0.038455516 -1.2716458e-09 -4.6770985 -14580.959 -17079.839 -14413.71 1.4297696e-09 -0.038455516 -1.2716458e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074923986 0.043212836 0.10822927) to (5.9288818 3.5877922 6.9486511) with tilt (1.2727027e-14 -1.1463228e-07 8.2947435e-17) triclinic box = (0.074923986 0.043223588 0.10822927) to (5.9288818 3.5886849 6.9486511) with tilt (1.2727027e-14 -1.1463228e-07 8.2947435e-17) triclinic box = (0.074923986 0.043223588 0.1082562) to (5.9288818 3.5886849 6.9503801) with tilt (1.2727027e-14 -1.1463228e-07 8.2947435e-17) triclinic box = (0.074923986 0.043223588 0.1082562) to (5.9288818 3.5886849 6.9503801) with tilt (1.2730193e-14 -1.1463228e-07 8.2947435e-17) triclinic box = (0.074923986 0.043223588 0.1082562) to (5.9288818 3.5886849 6.9503801) with tilt (1.2730193e-14 -1.146608e-07 8.2947435e-17) triclinic box = (0.074923986 0.043223588 0.1082562) to (5.9288818 3.5886849 6.9503801) with tilt (1.2730193e-14 -1.146608e-07 8.2968074e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909097 estimated absolute RMS force accuracy = 2.5146113e-05 estimated relative force accuracy = 1.7463009e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 731 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 731 0.025128086 -4.6770643 -15320.804 -17855.479 -15243.804 -4.9638829e-09 -0.095171801 -2.0719293e-09 -4.6770643 -15320.804 -17855.479 -15243.804 -4.9638829e-09 -0.095171801 -2.0719293e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90292 ave 90292 max 90292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90292 Ave neighs/atom = 3762.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 21.721984876127049091 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07455123 0.043223588 0.1082562) to (5.8993849 3.5886849 6.9503801) with tilt (1.2730193e-14 -1.146608e-07 8.2968074e-17) triclinic box = (0.07455123 0.043008545 0.1082562) to (5.8993849 3.5708308 6.9503801) with tilt (1.2730193e-14 -1.146608e-07 8.2968074e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2730193e-14 -1.146608e-07 8.2968074e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.146608e-07 8.2968074e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2968074e-17) triclinic box = (0.07455123 0.043008545 0.10771761) to (5.8993849 3.5708308 6.9158011) with tilt (1.2666859e-14 -1.1409035e-07 8.2555297e-17) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914042 estimated absolute RMS force accuracy = 2.5273179e-05 estimated relative force accuracy = 1.7551252e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 731 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 731 0 -4.6775221 -21.82522 -1859.3902 1816.0494 1.9485862e-09 0.08264698 6.3377524e-09 -4.6775221 -21.82522 -1859.3902 1816.0494 1.9485862e-09 0.08264698 6.3377524e-09 739 0 -4.6775351 -43.256301 -1117.681 1082.7529 -3.0088536e-09 -0.066905662 2.5584488e-09 -4.6775351 -43.256301 -1117.681 1082.7529 -3.0088536e-09 -0.066905662 2.5584488e-09 Loop time of 0.0655975 on 1 procs for 8 steps with 24 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 = -4.6775220759301 -4.6775351439325 -4.6775351439325 Force two-norm initial, final = 0.22694735 0.13592113 Force max component initial, final = 0.16235859 0.097645047 Final line search alpha, max atom move = 1.6001836e-05 1.5625e-06 Iterations, force evaluations = 8 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058755 | 0.058755 | 0.058755 | 0.0 | 89.57 Bond | 9.338e-06 | 9.338e-06 | 9.338e-06 | 0.0 | 0.01 Kspace | 9.2717e-05 | 9.2717e-05 | 9.2717e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029767 | 0.0029767 | 0.0029767 | 0.0 | 4.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.156e-06 | 4.156e-06 | 4.156e-06 | 0.0 | 0.01 Other | | 0.00376 | | | 5.73 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91860 ave 91860 max 91860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91860 Ave neighs/atom = 3827.5 Ave special neighs/atom = 1 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) = 0.18914052 estimated absolute RMS force accuracy = 2.5273428e-05 estimated relative force accuracy = 1.7551425e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 739 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) = 20.64 | 20.64 | 20.64 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 739 0.014510148 -4.6775351 -43.286629 -1117.681 1082.5862 1.5218484e-09 -0.066776178 3.4001265e-09 -4.6775351 -43.286629 -1117.681 1082.5862 1.5218484e-09 -0.066776178 3.4001265e-09 777 0.0030938032 -4.677524 -94.793346 -1377.7287 1223.7753 -4.5790138e-09 -0.10623727 -4.0121648e-10 -4.677524 -94.793346 -1377.7287 1223.7753 -4.5790138e-09 -0.10623727 -4.0121648e-10 Loop time of 0.11563 on 1 procs for 38 steps with 24 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 = -4.67753514392535 -4.67752375210304 -4.67752403690129 Force two-norm initial, final = 0.053098617 0.009740271 Force max component initial, final = 0.014510148 0.0030938032 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1094 | 0.1094 | 0.1094 | 0.0 | 94.61 Bond | 1.198e-05 | 1.198e-05 | 1.198e-05 | 0.0 | 0.01 Kspace | 0.0001636 | 0.0001636 | 0.0001636 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056217 | 0.0056217 | 0.0056217 | 0.0 | 4.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000432 | | | 0.37 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (0.074215145 0.043984208 0.10588997) to (5.8698513 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074215145 0.043764287 0.10588997) to (5.8698513 3.5520058 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074215145 0.043764287 0.10536052) to (5.8698513 3.5520058 6.8830406) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074215145 0.043764287 0.10536052) to (5.8698513 3.5520058 6.8830406) with tilt (5.3593099e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074215145 0.043764287 0.10536052) to (5.8698513 3.5520058 6.8830406) with tilt (5.3593099e-16 -7.0339185e-08 1.4003251e-15) triclinic box = (0.074215145 0.043764287 0.10536052) to (5.8698513 3.5520058 6.8830406) with tilt (5.3593099e-16 -7.0339185e-08 1.3933235e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891902 estimated absolute RMS force accuracy = 2.5402409e-05 estimated relative force accuracy = 1.7640997e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.026941695 -4.6770791 16348.087 15807.694 19512.629 -4.2421473e-09 0.082320468 1.1614934e-10 -4.6770791 16348.087 15807.694 19512.629 -4.2421473e-09 0.082320468 1.1614934e-10 Loop time of 6.61e-07 on 1 procs for 0 steps with 24 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074233792 0.043764287 0.10536052) to (5.8713261 3.5520058 6.8830406) with tilt (5.3593099e-16 -7.0339185e-08 1.3933235e-15) triclinic box = (0.074233792 0.043775283 0.10536052) to (5.8713261 3.5528983 6.8830406) with tilt (5.3593099e-16 -7.0339185e-08 1.3933235e-15) triclinic box = (0.074233792 0.043775283 0.10538699) to (5.8713261 3.5528983 6.88477) with tilt (5.3593099e-16 -7.0339185e-08 1.3933235e-15) triclinic box = (0.074233792 0.043775283 0.10538699) to (5.8713261 3.5528983 6.88477) with tilt (5.3606564e-16 -7.0339185e-08 1.3933235e-15) triclinic box = (0.074233792 0.043775283 0.10538699) to (5.8713261 3.5528983 6.88477) with tilt (5.3606564e-16 -7.0356858e-08 1.3933235e-15) triclinic box = (0.074233792 0.043775283 0.10538699) to (5.8713261 3.5528983 6.88477) with tilt (5.3606564e-16 -7.0356858e-08 1.3936736e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918771 estimated absolute RMS force accuracy = 2.5395914e-05 estimated relative force accuracy = 1.7636486e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.025606895 -4.6771035 15499.396 14925.387 18568.017 7.8150933e-10 -0.071368403 4.8722022e-09 -4.6771035 15499.396 14925.387 18568.017 7.8150933e-10 -0.071368403 4.8722022e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074252439 0.043775283 0.10538699) to (5.872801 3.5528983 6.88477) with tilt (5.3606564e-16 -7.0356858e-08 1.3936736e-15) triclinic box = (0.074252439 0.043786279 0.10538699) to (5.872801 3.5537907 6.88477) with tilt (5.3606564e-16 -7.0356858e-08 1.3936736e-15) triclinic box = (0.074252439 0.043786279 0.10541346) to (5.872801 3.5537907 6.8864994) with tilt (5.3606564e-16 -7.0356858e-08 1.3936736e-15) triclinic box = (0.074252439 0.043786279 0.10541346) to (5.872801 3.5537907 6.8864994) with tilt (5.362003e-16 -7.0356858e-08 1.3936736e-15) triclinic box = (0.074252439 0.043786279 0.10541346) to (5.872801 3.5537907 6.8864994) with tilt (5.362003e-16 -7.0374531e-08 1.3936736e-15) triclinic box = (0.074252439 0.043786279 0.10541346) to (5.872801 3.5537907 6.8864994) with tilt (5.362003e-16 -7.0374531e-08 1.3940237e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918522 estimated absolute RMS force accuracy = 2.5389424e-05 estimated relative force accuracy = 1.7631979e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.024272252 -4.6771674 14649.171 14036.335 17625.019 -2.6811767e-10 0.017335186 -1.5026925e-10 -4.6771674 14649.171 14036.335 17625.019 -2.6811767e-10 0.017335186 -1.5026925e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074271086 0.043786279 0.10541346) to (5.8742758 3.5537907 6.8864994) with tilt (5.362003e-16 -7.0374531e-08 1.3940237e-15) triclinic box = (0.074271086 0.043797276 0.10541346) to (5.8742758 3.5546832 6.8864994) with tilt (5.362003e-16 -7.0374531e-08 1.3940237e-15) triclinic box = (0.074271086 0.043797276 0.10543994) to (5.8742758 3.5546832 6.8882288) with tilt (5.362003e-16 -7.0374531e-08 1.3940237e-15) triclinic box = (0.074271086 0.043797276 0.10543994) to (5.8742758 3.5546832 6.8882288) with tilt (5.3633495e-16 -7.0374531e-08 1.3940237e-15) triclinic box = (0.074271086 0.043797276 0.10543994) to (5.8742758 3.5546832 6.8882288) with tilt (5.3633495e-16 -7.0392204e-08 1.3940237e-15) triclinic box = (0.074271086 0.043797276 0.10543994) to (5.8742758 3.5546832 6.8882288) with tilt (5.3633495e-16 -7.0392204e-08 1.3943738e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918273 estimated absolute RMS force accuracy = 2.5382938e-05 estimated relative force accuracy = 1.7627475e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.022951516 -4.6772109 13804.995 13152.92 16687.283 -1.0925555e-08 -0.16698342 8.33111e-10 -4.6772109 13804.995 13152.92 16687.283 -1.0925555e-08 -0.16698342 8.33111e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074289733 0.043797276 0.10543994) to (5.8757506 3.5546832 6.8882288) with tilt (5.3633495e-16 -7.0392204e-08 1.3943738e-15) triclinic box = (0.074289733 0.043808272 0.10543994) to (5.8757506 3.5555757 6.8882288) with tilt (5.3633495e-16 -7.0392204e-08 1.3943738e-15) triclinic box = (0.074289733 0.043808272 0.10546641) to (5.8757506 3.5555757 6.8899582) with tilt (5.3633495e-16 -7.0392204e-08 1.3943738e-15) triclinic box = (0.074289733 0.043808272 0.10546641) to (5.8757506 3.5555757 6.8899582) with tilt (5.3646961e-16 -7.0392204e-08 1.3943738e-15) triclinic box = (0.074289733 0.043808272 0.10546641) to (5.8757506 3.5555757 6.8899582) with tilt (5.3646961e-16 -7.0409877e-08 1.3943738e-15) triclinic box = (0.074289733 0.043808272 0.10546641) to (5.8757506 3.5555757 6.8899582) with tilt (5.3646961e-16 -7.0409877e-08 1.3947238e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918025 estimated absolute RMS force accuracy = 2.5376458e-05 estimated relative force accuracy = 1.7622975e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.021619049 -4.6772263 12966.251 12277.158 15754.539 4.8186559e-09 -0.087080888 -5.0928969e-09 -4.6772263 12966.251 12277.158 15754.539 4.8186559e-09 -0.087080888 -5.0928969e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92852 ave 92852 max 92852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92852 Ave neighs/atom = 3868.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07430838 0.043808272 0.10546641) to (5.8772255 3.5555757 6.8899582) with tilt (5.3646961e-16 -7.0409877e-08 1.3947238e-15) triclinic box = (0.07430838 0.043819268 0.10546641) to (5.8772255 3.5564681 6.8899582) with tilt (5.3646961e-16 -7.0409877e-08 1.3947238e-15) triclinic box = (0.07430838 0.043819268 0.10549288) to (5.8772255 3.5564681 6.8916876) with tilt (5.3646961e-16 -7.0409877e-08 1.3947238e-15) triclinic box = (0.07430838 0.043819268 0.10549288) to (5.8772255 3.5564681 6.8916876) with tilt (5.3660427e-16 -7.0409877e-08 1.3947238e-15) triclinic box = (0.07430838 0.043819268 0.10549288) to (5.8772255 3.5564681 6.8916876) with tilt (5.3660427e-16 -7.042755e-08 1.3947238e-15) triclinic box = (0.07430838 0.043819268 0.10549288) to (5.8772255 3.5564681 6.8916876) with tilt (5.3660427e-16 -7.042755e-08 1.3950739e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917776 estimated absolute RMS force accuracy = 2.5369982e-05 estimated relative force accuracy = 1.7618478e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.020288327 -4.6772791 12125.857 11399.748 14822.054 1.1206756e-08 -0.023514139 3.4478539e-09 -4.6772791 12125.857 11399.748 14822.054 1.1206756e-08 -0.023514139 3.4478539e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074327028 0.043819268 0.10549288) to (5.8787003 3.5564681 6.8916876) with tilt (5.3660427e-16 -7.042755e-08 1.3950739e-15) triclinic box = (0.074327028 0.043830264 0.10549288) to (5.8787003 3.5573606 6.8916876) with tilt (5.3660427e-16 -7.042755e-08 1.3950739e-15) triclinic box = (0.074327028 0.043830264 0.10551935) to (5.8787003 3.5573606 6.893417) with tilt (5.3660427e-16 -7.042755e-08 1.3950739e-15) triclinic box = (0.074327028 0.043830264 0.10551935) to (5.8787003 3.5573606 6.893417) with tilt (5.3673892e-16 -7.042755e-08 1.3950739e-15) triclinic box = (0.074327028 0.043830264 0.10551935) to (5.8787003 3.5573606 6.893417) with tilt (5.3673892e-16 -7.0445224e-08 1.3950739e-15) triclinic box = (0.074327028 0.043830264 0.10551935) to (5.8787003 3.5573606 6.893417) with tilt (5.3673892e-16 -7.0445224e-08 1.395424e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917527 estimated absolute RMS force accuracy = 2.5363512e-05 estimated relative force accuracy = 1.7613984e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.018962757 -4.6773182 11290.982 10525.307 13889.39 -4.7009143e-09 0.097340617 -1.7817472e-09 -4.6773182 11290.982 10525.307 13889.39 -4.7009143e-09 0.097340617 -1.7817472e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074345675 0.043830264 0.10551935) to (5.8801751 3.5573606 6.893417) with tilt (5.3673892e-16 -7.0445224e-08 1.395424e-15) triclinic box = (0.074345675 0.04384126 0.10551935) to (5.8801751 3.5582531 6.893417) with tilt (5.3673892e-16 -7.0445224e-08 1.395424e-15) triclinic box = (0.074345675 0.04384126 0.10554583) to (5.8801751 3.5582531 6.8951464) with tilt (5.3673892e-16 -7.0445224e-08 1.395424e-15) triclinic box = (0.074345675 0.04384126 0.10554583) to (5.8801751 3.5582531 6.8951464) with tilt (5.3687358e-16 -7.0445224e-08 1.395424e-15) triclinic box = (0.074345675 0.04384126 0.10554583) to (5.8801751 3.5582531 6.8951464) with tilt (5.3687358e-16 -7.0462897e-08 1.395424e-15) triclinic box = (0.074345675 0.04384126 0.10554583) to (5.8801751 3.5582531 6.8951464) with tilt (5.3687358e-16 -7.0462897e-08 1.3957741e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917278 estimated absolute RMS force accuracy = 2.5357046e-05 estimated relative force accuracy = 1.7609494e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.017636671 -4.6773308 10459.919 9657.9878 12968.731 3.5295094e-09 -0.013073257 -3.3468951e-09 -4.6773308 10459.919 9657.9878 12968.731 3.5295094e-09 -0.013073257 -3.3468951e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92636 Ave neighs/atom = 3859.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074364322 0.04384126 0.10554583) to (5.88165 3.5582531 6.8951464) with tilt (5.3687358e-16 -7.0462897e-08 1.3957741e-15) triclinic box = (0.074364322 0.043852256 0.10554583) to (5.88165 3.5591455 6.8951464) with tilt (5.3687358e-16 -7.0462897e-08 1.3957741e-15) triclinic box = (0.074364322 0.043852256 0.1055723) to (5.88165 3.5591455 6.8968758) with tilt (5.3687358e-16 -7.0462897e-08 1.3957741e-15) triclinic box = (0.074364322 0.043852256 0.1055723) to (5.88165 3.5591455 6.8968758) with tilt (5.3700823e-16 -7.0462897e-08 1.3957741e-15) triclinic box = (0.074364322 0.043852256 0.1055723) to (5.88165 3.5591455 6.8968758) with tilt (5.3700823e-16 -7.048057e-08 1.3957741e-15) triclinic box = (0.074364322 0.043852256 0.1055723) to (5.88165 3.5591455 6.8968758) with tilt (5.3700823e-16 -7.048057e-08 1.3961242e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891703 estimated absolute RMS force accuracy = 2.5350585e-05 estimated relative force accuracy = 1.7605007e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.016310879 -4.6773721 9628.5899 8790.0197 12043.773 1.6096934e-09 0.059344526 -5.0795154e-09 -4.6773721 9628.5899 8790.0197 12043.773 1.6096934e-09 0.059344526 -5.0795154e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074382969 0.043852256 0.1055723) to (5.8831248 3.5591455 6.8968758) with tilt (5.3700823e-16 -7.048057e-08 1.3961242e-15) triclinic box = (0.074382969 0.043863252 0.1055723) to (5.8831248 3.560038 6.8968758) with tilt (5.3700823e-16 -7.048057e-08 1.3961242e-15) triclinic box = (0.074382969 0.043863252 0.10559877) to (5.8831248 3.560038 6.8986052) with tilt (5.3700823e-16 -7.048057e-08 1.3961242e-15) triclinic box = (0.074382969 0.043863252 0.10559877) to (5.8831248 3.560038 6.8986052) with tilt (5.3714289e-16 -7.048057e-08 1.3961242e-15) triclinic box = (0.074382969 0.043863252 0.10559877) to (5.8831248 3.560038 6.8986052) with tilt (5.3714289e-16 -7.0498243e-08 1.3961242e-15) triclinic box = (0.074382969 0.043863252 0.10559877) to (5.8831248 3.560038 6.8986052) with tilt (5.3714289e-16 -7.0498243e-08 1.3964742e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916781 estimated absolute RMS force accuracy = 2.5344129e-05 estimated relative force accuracy = 1.7600523e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.015210537 -4.6773884 8803.04 7927.8639 11123.282 -8.1303385e-10 0.042711551 3.5167818e-09 -4.6773884 8803.04 7927.8639 11123.282 -8.1303385e-10 0.042711551 3.5167818e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92452 ave 92452 max 92452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92452 Ave neighs/atom = 3852.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074401616 0.043863252 0.10559877) to (5.8845997 3.560038 6.8986052) with tilt (5.3714289e-16 -7.0498243e-08 1.3964742e-15) triclinic box = (0.074401616 0.043874248 0.10559877) to (5.8845997 3.5609305 6.8986052) with tilt (5.3714289e-16 -7.0498243e-08 1.3964742e-15) triclinic box = (0.074401616 0.043874248 0.10562524) to (5.8845997 3.5609305 6.9003346) with tilt (5.3714289e-16 -7.0498243e-08 1.3964742e-15) triclinic box = (0.074401616 0.043874248 0.10562524) to (5.8845997 3.5609305 6.9003346) with tilt (5.3727755e-16 -7.0498243e-08 1.3964742e-15) triclinic box = (0.074401616 0.043874248 0.10562524) to (5.8845997 3.5609305 6.9003346) with tilt (5.3727755e-16 -7.0515916e-08 1.3964742e-15) triclinic box = (0.074401616 0.043874248 0.10562524) to (5.8845997 3.5609305 6.9003346) with tilt (5.3727755e-16 -7.0515916e-08 1.3968243e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916533 estimated absolute RMS force accuracy = 2.5337677e-05 estimated relative force accuracy = 1.7596043e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.014102022 -4.6774259 7978.986 7063.9768 10209.382 1.0896382e-08 0.079980515 1.5977003e-09 -4.6774259 7978.986 7063.9768 10209.382 1.0896382e-08 0.079980515 1.5977003e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92384 ave 92384 max 92384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92384 Ave neighs/atom = 3849.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074420263 0.043874248 0.10562524) to (5.8860745 3.5609305 6.9003346) with tilt (5.3727755e-16 -7.0515916e-08 1.3968243e-15) triclinic box = (0.074420263 0.043885244 0.10562524) to (5.8860745 3.5618229 6.9003346) with tilt (5.3727755e-16 -7.0515916e-08 1.3968243e-15) triclinic box = (0.074420263 0.043885244 0.10565172) to (5.8860745 3.5618229 6.902064) with tilt (5.3727755e-16 -7.0515916e-08 1.3968243e-15) triclinic box = (0.074420263 0.043885244 0.10565172) to (5.8860745 3.5618229 6.902064) with tilt (5.374122e-16 -7.0515916e-08 1.3968243e-15) triclinic box = (0.074420263 0.043885244 0.10565172) to (5.8860745 3.5618229 6.902064) with tilt (5.374122e-16 -7.0533589e-08 1.3968243e-15) triclinic box = (0.074420263 0.043885244 0.10565172) to (5.8860745 3.5618229 6.902064) with tilt (5.374122e-16 -7.0533589e-08 1.3971744e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916285 estimated absolute RMS force accuracy = 2.5331231e-05 estimated relative force accuracy = 1.7591566e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.012978676 -4.6774319 7160.4609 6207.4987 9295.4697 -2.0904403e-11 -0.047376766 9.2568023e-09 -4.6774319 7160.4609 6207.4987 9295.4697 -2.0904403e-11 -0.047376766 9.2568023e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92316 ave 92316 max 92316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92316 Ave neighs/atom = 3846.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07443891 0.043885244 0.10565172) to (5.8875493 3.5618229 6.902064) with tilt (5.374122e-16 -7.0533589e-08 1.3971744e-15) triclinic box = (0.07443891 0.04389624 0.10565172) to (5.8875493 3.5627154 6.902064) with tilt (5.374122e-16 -7.0533589e-08 1.3971744e-15) triclinic box = (0.07443891 0.04389624 0.10567819) to (5.8875493 3.5627154 6.9037934) with tilt (5.374122e-16 -7.0533589e-08 1.3971744e-15) triclinic box = (0.07443891 0.04389624 0.10567819) to (5.8875493 3.5627154 6.9037934) with tilt (5.3754686e-16 -7.0533589e-08 1.3971744e-15) triclinic box = (0.07443891 0.04389624 0.10567819) to (5.8875493 3.5627154 6.9037934) with tilt (5.3754686e-16 -7.0551263e-08 1.3971744e-15) triclinic box = (0.07443891 0.04389624 0.10567819) to (5.8875493 3.5627154 6.9037934) with tilt (5.3754686e-16 -7.0551263e-08 1.3975245e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916036 estimated absolute RMS force accuracy = 2.5324789e-05 estimated relative force accuracy = 1.7587093e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.011895943 -4.6774471 6342.233 5355.574 8387.5792 -2.8497461e-09 -0.10229125 -8.2785898e-09 -4.6774471 6342.233 5355.574 8387.5792 -2.8497461e-09 -0.10229125 -8.2785898e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074457557 0.04389624 0.10567819) to (5.8890242 3.5627154 6.9037934) with tilt (5.3754686e-16 -7.0551263e-08 1.3975245e-15) triclinic box = (0.074457557 0.043907236 0.10567819) to (5.8890242 3.5636078 6.9037934) with tilt (5.3754686e-16 -7.0551263e-08 1.3975245e-15) triclinic box = (0.074457557 0.043907236 0.10570466) to (5.8890242 3.5636078 6.9055228) with tilt (5.3754686e-16 -7.0551263e-08 1.3975245e-15) triclinic box = (0.074457557 0.043907236 0.10570466) to (5.8890242 3.5636078 6.9055228) with tilt (5.3768151e-16 -7.0551263e-08 1.3975245e-15) triclinic box = (0.074457557 0.043907236 0.10570466) to (5.8890242 3.5636078 6.9055228) with tilt (5.3768151e-16 -7.0568936e-08 1.3975245e-15) triclinic box = (0.074457557 0.043907236 0.10570466) to (5.8890242 3.5636078 6.9055228) with tilt (5.3768151e-16 -7.0568936e-08 1.3978746e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915788 estimated absolute RMS force accuracy = 2.5318352e-05 estimated relative force accuracy = 1.7582622e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.010807008 -4.6774905 5526.0016 4500.2433 7479.8919 -4.4930868e-09 -0.034888019 -4.8684097e-09 -4.6774905 5526.0016 4500.2433 7479.8919 -4.4930868e-09 -0.034888019 -4.8684097e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074476204 0.043907236 0.10570466) to (5.890499 3.5636078 6.9055228) with tilt (5.3768151e-16 -7.0568936e-08 1.3978746e-15) triclinic box = (0.074476204 0.043918232 0.10570466) to (5.890499 3.5645003 6.9055228) with tilt (5.3768151e-16 -7.0568936e-08 1.3978746e-15) triclinic box = (0.074476204 0.043918232 0.10573113) to (5.890499 3.5645003 6.9072523) with tilt (5.3768151e-16 -7.0568936e-08 1.3978746e-15) triclinic box = (0.074476204 0.043918232 0.10573113) to (5.890499 3.5645003 6.9072523) with tilt (5.3781617e-16 -7.0568936e-08 1.3978746e-15) triclinic box = (0.074476204 0.043918232 0.10573113) to (5.890499 3.5645003 6.9072523) with tilt (5.3781617e-16 -7.0586609e-08 1.3978746e-15) triclinic box = (0.074476204 0.043918232 0.10573113) to (5.890499 3.5645003 6.9072523) with tilt (5.3781617e-16 -7.0586609e-08 1.3982247e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891554 estimated absolute RMS force accuracy = 2.531192e-05 estimated relative force accuracy = 1.7578156e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0096738749 -4.6774759 4717.4627 3655.1597 6578.8129 2.2570239e-09 -0.11584625 -2.4014449e-09 -4.6774759 4717.4627 3655.1597 6578.8129 2.2570239e-09 -0.11584625 -2.4014449e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92256 ave 92256 max 92256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92256 Ave neighs/atom = 3844 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074494851 0.043918232 0.10573113) to (5.8919738 3.5645003 6.9072523) with tilt (5.3781617e-16 -7.0586609e-08 1.3982247e-15) triclinic box = (0.074494851 0.043929228 0.10573113) to (5.8919738 3.5653928 6.9072523) with tilt (5.3781617e-16 -7.0586609e-08 1.3982247e-15) triclinic box = (0.074494851 0.043929228 0.10575761) to (5.8919738 3.5653928 6.9089817) with tilt (5.3781617e-16 -7.0586609e-08 1.3982247e-15) triclinic box = (0.074494851 0.043929228 0.10575761) to (5.8919738 3.5653928 6.9089817) with tilt (5.3795083e-16 -7.0586609e-08 1.3982247e-15) triclinic box = (0.074494851 0.043929228 0.10575761) to (5.8919738 3.5653928 6.9089817) with tilt (5.3795083e-16 -7.0604282e-08 1.3982247e-15) triclinic box = (0.074494851 0.043929228 0.10575761) to (5.8919738 3.5653928 6.9089817) with tilt (5.3795083e-16 -7.0604282e-08 1.3985747e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915292 estimated absolute RMS force accuracy = 2.5305493e-05 estimated relative force accuracy = 1.7573692e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0085924267 -4.6774826 3908.6515 2810.7383 5679.2464 -5.8689673e-09 0.063924333 -7.6291352e-09 -4.6774826 3908.6515 2810.7383 5679.2464 -5.8689673e-09 0.063924333 -7.6291352e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074513498 0.043929228 0.10575761) to (5.8934487 3.5653928 6.9089817) with tilt (5.3795083e-16 -7.0604282e-08 1.3985747e-15) triclinic box = (0.074513498 0.043940224 0.10575761) to (5.8934487 3.5662852 6.9089817) with tilt (5.3795083e-16 -7.0604282e-08 1.3985747e-15) triclinic box = (0.074513498 0.043940224 0.10578408) to (5.8934487 3.5662852 6.9107111) with tilt (5.3795083e-16 -7.0604282e-08 1.3985747e-15) triclinic box = (0.074513498 0.043940224 0.10578408) to (5.8934487 3.5662852 6.9107111) with tilt (5.3808548e-16 -7.0604282e-08 1.3985747e-15) triclinic box = (0.074513498 0.043940224 0.10578408) to (5.8934487 3.5662852 6.9107111) with tilt (5.3808548e-16 -7.0621955e-08 1.3985747e-15) triclinic box = (0.074513498 0.043940224 0.10578408) to (5.8934487 3.5662852 6.9107111) with tilt (5.3808548e-16 -7.0621955e-08 1.3989248e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915043 estimated absolute RMS force accuracy = 2.529907e-05 estimated relative force accuracy = 1.7569232e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0075107063 -4.6775215 3101.6427 1962.7363 4777.8699 4.7122593e-09 0.049021514 5.9887374e-09 -4.6775215 3101.6427 1962.7363 4777.8699 4.7122593e-09 0.049021514 5.9887374e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074532145 0.043940224 0.10578408) to (5.8949235 3.5662852 6.9107111) with tilt (5.3808548e-16 -7.0621955e-08 1.3989248e-15) triclinic box = (0.074532145 0.04395122 0.10578408) to (5.8949235 3.5671777 6.9107111) with tilt (5.3808548e-16 -7.0621955e-08 1.3989248e-15) triclinic box = (0.074532145 0.04395122 0.10581055) to (5.8949235 3.5671777 6.9124405) with tilt (5.3808548e-16 -7.0621955e-08 1.3989248e-15) triclinic box = (0.074532145 0.04395122 0.10581055) to (5.8949235 3.5671777 6.9124405) with tilt (5.3822014e-16 -7.0621955e-08 1.3989248e-15) triclinic box = (0.074532145 0.04395122 0.10581055) to (5.8949235 3.5671777 6.9124405) with tilt (5.3822014e-16 -7.0639628e-08 1.3989248e-15) triclinic box = (0.074532145 0.04395122 0.10581055) to (5.8949235 3.5671777 6.9124405) with tilt (5.3822014e-16 -7.0639628e-08 1.3992749e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914795 estimated absolute RMS force accuracy = 2.5292653e-05 estimated relative force accuracy = 1.7564775e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0063806684 -4.6775155 2298.0999 1125.2881 3885.4635 8.8126665e-09 -0.11626373 -1.9590823e-09 -4.6775155 2298.0999 1125.2881 3885.4635 8.8126665e-09 -0.11626373 -1.9590823e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074550792 0.04395122 0.10581055) to (5.8963983 3.5671777 6.9124405) with tilt (5.3822014e-16 -7.0639628e-08 1.3992749e-15) triclinic box = (0.074550792 0.043962216 0.10581055) to (5.8963983 3.5680702 6.9124405) with tilt (5.3822014e-16 -7.0639628e-08 1.3992749e-15) triclinic box = (0.074550792 0.043962216 0.10583702) to (5.8963983 3.5680702 6.9141699) with tilt (5.3822014e-16 -7.0639628e-08 1.3992749e-15) triclinic box = (0.074550792 0.043962216 0.10583702) to (5.8963983 3.5680702 6.9141699) with tilt (5.3835479e-16 -7.0639628e-08 1.3992749e-15) triclinic box = (0.074550792 0.043962216 0.10583702) to (5.8963983 3.5680702 6.9141699) with tilt (5.3835479e-16 -7.0657302e-08 1.3992749e-15) triclinic box = (0.074550792 0.043962216 0.10583702) to (5.8963983 3.5680702 6.9141699) with tilt (5.3835479e-16 -7.0657302e-08 1.399625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914547 estimated absolute RMS force accuracy = 2.528624e-05 estimated relative force accuracy = 1.7560322e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0052965388 -4.6775138 1498.3313 289.57597 2999.6102 -2.7041719e-09 -0.048658817 -1.940825e-09 -4.6775138 1498.3313 289.57597 2999.6102 -2.7041719e-09 -0.048658817 -1.940825e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074569439 0.043962216 0.10583702) to (5.8978732 3.5680702 6.9141699) with tilt (5.3835479e-16 -7.0657302e-08 1.399625e-15) triclinic box = (0.074569439 0.043973212 0.10583702) to (5.8978732 3.5689626 6.9141699) with tilt (5.3835479e-16 -7.0657302e-08 1.399625e-15) triclinic box = (0.074569439 0.043973212 0.1058635) to (5.8978732 3.5689626 6.9158993) with tilt (5.3835479e-16 -7.0657302e-08 1.399625e-15) triclinic box = (0.074569439 0.043973212 0.1058635) to (5.8978732 3.5689626 6.9158993) with tilt (5.3848945e-16 -7.0657302e-08 1.399625e-15) triclinic box = (0.074569439 0.043973212 0.1058635) to (5.8978732 3.5689626 6.9158993) with tilt (5.3848945e-16 -7.0674975e-08 1.399625e-15) triclinic box = (0.074569439 0.043973212 0.1058635) to (5.8978732 3.5689626 6.9158993) with tilt (5.3848945e-16 -7.0674975e-08 1.3999751e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189143 estimated absolute RMS force accuracy = 2.5279832e-05 estimated relative force accuracy = 1.7555871e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0042008751 -4.6775268 702.57829 -546.62422 2107.4269 -1.4519814e-09 -0.029743807 -2.1465111e-09 -4.6775268 702.57829 -546.62422 2107.4269 -1.4519814e-09 -0.029743807 -2.1465111e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074588086 0.043973212 0.1058635) to (5.899348 3.5689626 6.9158993) with tilt (5.3848945e-16 -7.0674975e-08 1.3999751e-15) triclinic box = (0.074588086 0.043984208 0.1058635) to (5.899348 3.5698551 6.9158993) with tilt (5.3848945e-16 -7.0674975e-08 1.3999751e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3848945e-16 -7.0674975e-08 1.3999751e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0674975e-08 1.3999751e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.3999751e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914052 estimated absolute RMS force accuracy = 2.5273428e-05 estimated relative force accuracy = 1.7551425e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0030938128 -4.677524 -94.793346 -1377.7287 1223.7753 3.3869412e-09 -0.10623697 -3.7956637e-09 -4.677524 -94.793346 -1377.7287 1223.7753 3.3869412e-09 -0.10623697 -3.7956637e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91836 ave 91836 max 91836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91836 Ave neighs/atom = 3826.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074606733 0.043984208 0.10588997) to (5.9008229 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074606733 0.043995204 0.10588997) to (5.9008229 3.5707476 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074606733 0.043995204 0.10591644) to (5.9008229 3.5707476 6.9193581) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074606733 0.043995204 0.10591644) to (5.9008229 3.5707476 6.9193581) with tilt (5.3875876e-16 -7.0692648e-08 1.4003251e-15) triclinic box = (0.074606733 0.043995204 0.10591644) to (5.9008229 3.5707476 6.9193581) with tilt (5.3875876e-16 -7.0710321e-08 1.4003251e-15) triclinic box = (0.074606733 0.043995204 0.10591644) to (5.9008229 3.5707476 6.9193581) with tilt (5.3875876e-16 -7.0710321e-08 1.4006752e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913804 estimated absolute RMS force accuracy = 2.526703e-05 estimated relative force accuracy = 1.7546981e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0027121558 -4.6775232 -885.64874 -2204.3842 346.07466 -2.2522386e-09 -0.053097624 -5.7030792e-09 -4.6775232 -885.64874 -2204.3842 346.07466 -2.2522386e-09 -0.053097624 -5.7030792e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07462538 0.043995204 0.10591644) to (5.9022977 3.5707476 6.9193581) with tilt (5.3875876e-16 -7.0710321e-08 1.4006752e-15) triclinic box = (0.07462538 0.044006201 0.10591644) to (5.9022977 3.57164 6.9193581) with tilt (5.3875876e-16 -7.0710321e-08 1.4006752e-15) triclinic box = (0.07462538 0.044006201 0.10594291) to (5.9022977 3.57164 6.9210875) with tilt (5.3875876e-16 -7.0710321e-08 1.4006752e-15) triclinic box = (0.07462538 0.044006201 0.10594291) to (5.9022977 3.57164 6.9210875) with tilt (5.3889342e-16 -7.0710321e-08 1.4006752e-15) triclinic box = (0.07462538 0.044006201 0.10594291) to (5.9022977 3.57164 6.9210875) with tilt (5.3889342e-16 -7.0727994e-08 1.4006752e-15) triclinic box = (0.07462538 0.044006201 0.10594291) to (5.9022977 3.57164 6.9210875) with tilt (5.3889342e-16 -7.0727994e-08 1.4010253e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913556 estimated absolute RMS force accuracy = 2.5260636e-05 estimated relative force accuracy = 1.7542541e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0026417709 -4.6775183 -1673.1969 -3028.7603 -536.91907 4.9952246e-10 -0.070330561 -4.3516166e-09 -4.6775183 -1673.1969 -3028.7603 -536.91907 4.9952246e-10 -0.070330561 -4.3516166e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074644027 0.044006201 0.10594291) to (5.9037725 3.57164 6.9210875) with tilt (5.3889342e-16 -7.0727994e-08 1.4010253e-15) triclinic box = (0.074644027 0.044017197 0.10594291) to (5.9037725 3.5725325 6.9210875) with tilt (5.3889342e-16 -7.0727994e-08 1.4010253e-15) triclinic box = (0.074644027 0.044017197 0.10596939) to (5.9037725 3.5725325 6.9228169) with tilt (5.3889342e-16 -7.0727994e-08 1.4010253e-15) triclinic box = (0.074644027 0.044017197 0.10596939) to (5.9037725 3.5725325 6.9228169) with tilt (5.3902807e-16 -7.0727994e-08 1.4010253e-15) triclinic box = (0.074644027 0.044017197 0.10596939) to (5.9037725 3.5725325 6.9228169) with tilt (5.3902807e-16 -7.0745667e-08 1.4010253e-15) triclinic box = (0.074644027 0.044017197 0.10596939) to (5.9037725 3.5725325 6.9228169) with tilt (5.3902807e-16 -7.0745667e-08 1.4013754e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913308 estimated absolute RMS force accuracy = 2.5254247e-05 estimated relative force accuracy = 1.7538104e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0035151446 -4.6775089 -2459.3826 -3854.7339 -1408.7015 -1.4451612e-09 0.21034615 1.6873713e-09 -4.6775089 -2459.3826 -3854.7339 -1408.7015 -1.4451612e-09 0.21034615 1.6873713e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91700 ave 91700 max 91700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91700 Ave neighs/atom = 3820.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074662674 0.044017197 0.10596939) to (5.9052474 3.5725325 6.9228169) with tilt (5.3902807e-16 -7.0745667e-08 1.4013754e-15) triclinic box = (0.074662674 0.044028193 0.10596939) to (5.9052474 3.5734249 6.9228169) with tilt (5.3902807e-16 -7.0745667e-08 1.4013754e-15) triclinic box = (0.074662674 0.044028193 0.10599586) to (5.9052474 3.5734249 6.9245463) with tilt (5.3902807e-16 -7.0745667e-08 1.4013754e-15) triclinic box = (0.074662674 0.044028193 0.10599586) to (5.9052474 3.5734249 6.9245463) with tilt (5.3916273e-16 -7.0745667e-08 1.4013754e-15) triclinic box = (0.074662674 0.044028193 0.10599586) to (5.9052474 3.5734249 6.9245463) with tilt (5.3916273e-16 -7.0763341e-08 1.4013754e-15) triclinic box = (0.074662674 0.044028193 0.10599586) to (5.9052474 3.5734249 6.9245463) with tilt (5.3916273e-16 -7.0763341e-08 1.4017255e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913061 estimated absolute RMS force accuracy = 2.5247863e-05 estimated relative force accuracy = 1.753367e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0048270087 -4.677502 -3242.3504 -4670.8284 -2279.1012 6.9526005e-10 -0.1185459 -5.7064776e-09 -4.677502 -3242.3504 -4670.8284 -2279.1012 6.9526005e-10 -0.1185459 -5.7064776e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074681321 0.044028193 0.10599586) to (5.9067222 3.5734249 6.9245463) with tilt (5.3916273e-16 -7.0763341e-08 1.4017255e-15) triclinic box = (0.074681321 0.044039189 0.10599586) to (5.9067222 3.5743174 6.9245463) with tilt (5.3916273e-16 -7.0763341e-08 1.4017255e-15) triclinic box = (0.074681321 0.044039189 0.10602233) to (5.9067222 3.5743174 6.9262757) with tilt (5.3916273e-16 -7.0763341e-08 1.4017255e-15) triclinic box = (0.074681321 0.044039189 0.10602233) to (5.9067222 3.5743174 6.9262757) with tilt (5.3929739e-16 -7.0763341e-08 1.4017255e-15) triclinic box = (0.074681321 0.044039189 0.10602233) to (5.9067222 3.5743174 6.9262757) with tilt (5.3929739e-16 -7.0781014e-08 1.4017255e-15) triclinic box = (0.074681321 0.044039189 0.10602233) to (5.9067222 3.5743174 6.9262757) with tilt (5.3929739e-16 -7.0781014e-08 1.4020755e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912813 estimated absolute RMS force accuracy = 2.5241483e-05 estimated relative force accuracy = 1.752924e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0061435181 -4.6774965 -4023.9328 -5486.4296 -3151.2185 5.2588917e-09 0.0774046 -4.518397e-09 -4.6774965 -4023.9328 -5486.4296 -3151.2185 5.2588917e-09 0.0774046 -4.518397e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91580 ave 91580 max 91580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91580 Ave neighs/atom = 3815.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074699968 0.044039189 0.10602233) to (5.908197 3.5743174 6.9262757) with tilt (5.3929739e-16 -7.0781014e-08 1.4020755e-15) triclinic box = (0.074699968 0.044050185 0.10602233) to (5.908197 3.5752099 6.9262757) with tilt (5.3929739e-16 -7.0781014e-08 1.4020755e-15) triclinic box = (0.074699968 0.044050185 0.1060488) to (5.908197 3.5752099 6.9280051) with tilt (5.3929739e-16 -7.0781014e-08 1.4020755e-15) triclinic box = (0.074699968 0.044050185 0.1060488) to (5.908197 3.5752099 6.9280051) with tilt (5.3943204e-16 -7.0781014e-08 1.4020755e-15) triclinic box = (0.074699968 0.044050185 0.1060488) to (5.908197 3.5752099 6.9280051) with tilt (5.3943204e-16 -7.0798687e-08 1.4020755e-15) triclinic box = (0.074699968 0.044050185 0.1060488) to (5.908197 3.5752099 6.9280051) with tilt (5.3943204e-16 -7.0798687e-08 1.4024256e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912566 estimated absolute RMS force accuracy = 2.5235109e-05 estimated relative force accuracy = 1.7524813e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0074576662 -4.6774679 -4799.5148 -6300.8906 -4013.1607 -1.6224308e-09 -0.21042642 -5.5860537e-09 -4.6774679 -4799.5148 -6300.8906 -4013.1607 -1.6224308e-09 -0.21042642 -5.5860537e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074718615 0.044050185 0.1060488) to (5.9096719 3.5752099 6.9280051) with tilt (5.3943204e-16 -7.0798687e-08 1.4024256e-15) triclinic box = (0.074718615 0.044061181 0.1060488) to (5.9096719 3.5761023 6.9280051) with tilt (5.3943204e-16 -7.0798687e-08 1.4024256e-15) triclinic box = (0.074718615 0.044061181 0.10607528) to (5.9096719 3.5761023 6.9297345) with tilt (5.3943204e-16 -7.0798687e-08 1.4024256e-15) triclinic box = (0.074718615 0.044061181 0.10607528) to (5.9096719 3.5761023 6.9297345) with tilt (5.395667e-16 -7.0798687e-08 1.4024256e-15) triclinic box = (0.074718615 0.044061181 0.10607528) to (5.9096719 3.5761023 6.9297345) with tilt (5.395667e-16 -7.081636e-08 1.4024256e-15) triclinic box = (0.074718615 0.044061181 0.10607528) to (5.9096719 3.5761023 6.9297345) with tilt (5.395667e-16 -7.081636e-08 1.4027757e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912318 estimated absolute RMS force accuracy = 2.5228739e-05 estimated relative force accuracy = 1.7520389e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.0087698172 -4.6774687 -5576.6125 -7113.3469 -4874.6315 2.1290799e-10 -0.16162543 -1.093201e-08 -4.6774687 -5576.6125 -7113.3469 -4874.6315 2.1290799e-10 -0.16162543 -1.093201e-08 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 3807.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074737262 0.044061181 0.10607528) to (5.9111467 3.5761023 6.9297345) with tilt (5.395667e-16 -7.081636e-08 1.4027757e-15) triclinic box = (0.074737262 0.044072177 0.10607528) to (5.9111467 3.5769948 6.9297345) with tilt (5.395667e-16 -7.081636e-08 1.4027757e-15) triclinic box = (0.074737262 0.044072177 0.10610175) to (5.9111467 3.5769948 6.931464) with tilt (5.395667e-16 -7.081636e-08 1.4027757e-15) triclinic box = (0.074737262 0.044072177 0.10610175) to (5.9111467 3.5769948 6.931464) with tilt (5.3970135e-16 -7.081636e-08 1.4027757e-15) triclinic box = (0.074737262 0.044072177 0.10610175) to (5.9111467 3.5769948 6.931464) with tilt (5.3970135e-16 -7.0834033e-08 1.4027757e-15) triclinic box = (0.074737262 0.044072177 0.10610175) to (5.9111467 3.5769948 6.931464) with tilt (5.3970135e-16 -7.0834033e-08 1.4031258e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912071 estimated absolute RMS force accuracy = 2.5222373e-05 estimated relative force accuracy = 1.7515969e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.010085905 -4.6774513 -6348.327 -7918.9804 -5738.2014 4.1771237e-09 0.10094338 -6.2466341e-09 -4.6774513 -6348.327 -7918.9804 -5738.2014 4.1771237e-09 0.10094338 -6.2466341e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074755909 0.044072177 0.10610175) to (5.9126216 3.5769948 6.931464) with tilt (5.3970135e-16 -7.0834033e-08 1.4031258e-15) triclinic box = (0.074755909 0.044083173 0.10610175) to (5.9126216 3.5778873 6.931464) with tilt (5.3970135e-16 -7.0834033e-08 1.4031258e-15) triclinic box = (0.074755909 0.044083173 0.10612822) to (5.9126216 3.5778873 6.9331934) with tilt (5.3970135e-16 -7.0834033e-08 1.4031258e-15) triclinic box = (0.074755909 0.044083173 0.10612822) to (5.9126216 3.5778873 6.9331934) with tilt (5.3983601e-16 -7.0834033e-08 1.4031258e-15) triclinic box = (0.074755909 0.044083173 0.10612822) to (5.9126216 3.5778873 6.9331934) with tilt (5.3983601e-16 -7.0851706e-08 1.4031258e-15) triclinic box = (0.074755909 0.044083173 0.10612822) to (5.9126216 3.5778873 6.9331934) with tilt (5.3983601e-16 -7.0851706e-08 1.4034759e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911824 estimated absolute RMS force accuracy = 2.5216013e-05 estimated relative force accuracy = 1.7511552e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.01139497 -4.6774178 -7114.9854 -8722.4595 -6591.9984 1.0184389e-08 -0.0031929787 -1.5035941e-08 -4.6774178 -7114.9854 -8722.4595 -6591.9984 1.0184389e-08 -0.0031929787 -1.5035941e-08 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074774556 0.044083173 0.10612822) to (5.9140964 3.5778873 6.9331934) with tilt (5.3983601e-16 -7.0851706e-08 1.4034759e-15) triclinic box = (0.074774556 0.044094169 0.10612822) to (5.9140964 3.5787797 6.9331934) with tilt (5.3983601e-16 -7.0851706e-08 1.4034759e-15) triclinic box = (0.074774556 0.044094169 0.10615469) to (5.9140964 3.5787797 6.9349228) with tilt (5.3983601e-16 -7.0851706e-08 1.4034759e-15) triclinic box = (0.074774556 0.044094169 0.10615469) to (5.9140964 3.5787797 6.9349228) with tilt (5.3997067e-16 -7.0851706e-08 1.4034759e-15) triclinic box = (0.074774556 0.044094169 0.10615469) to (5.9140964 3.5787797 6.9349228) with tilt (5.3997067e-16 -7.086938e-08 1.4034759e-15) triclinic box = (0.074774556 0.044094169 0.10615469) to (5.9140964 3.5787797 6.9349228) with tilt (5.3997067e-16 -7.086938e-08 1.403826e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911576 estimated absolute RMS force accuracy = 2.5209657e-05 estimated relative force accuracy = 1.7507138e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.012709133 -4.6774007 -7883.5974 -9526.0417 -7444.2378 2.6813758e-09 0.036127773 -1.2973929e-09 -4.6774007 -7883.5974 -9526.0417 -7444.2378 2.6813758e-09 0.036127773 -1.2973929e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074793203 0.044094169 0.10615469) to (5.9155712 3.5787797 6.9349228) with tilt (5.3997067e-16 -7.086938e-08 1.403826e-15) triclinic box = (0.074793203 0.044105165 0.10615469) to (5.9155712 3.5796722 6.9349228) with tilt (5.3997067e-16 -7.086938e-08 1.403826e-15) triclinic box = (0.074793203 0.044105165 0.10618117) to (5.9155712 3.5796722 6.9366522) with tilt (5.3997067e-16 -7.086938e-08 1.403826e-15) triclinic box = (0.074793203 0.044105165 0.10618117) to (5.9155712 3.5796722 6.9366522) with tilt (5.4010532e-16 -7.086938e-08 1.403826e-15) triclinic box = (0.074793203 0.044105165 0.10618117) to (5.9155712 3.5796722 6.9366522) with tilt (5.4010532e-16 -7.0887053e-08 1.403826e-15) triclinic box = (0.074793203 0.044105165 0.10618117) to (5.9155712 3.5796722 6.9366522) with tilt (5.4010532e-16 -7.0887053e-08 1.404176e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911329 estimated absolute RMS force accuracy = 2.5203306e-05 estimated relative force accuracy = 1.7502728e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.014017993 -4.6773816 -8645.3055 -10323.737 -8295.4514 5.0796291e-09 -0.015310536 -7.5031706e-09 -4.6773816 -8645.3055 -10323.737 -8295.4514 5.0796291e-09 -0.015310536 -7.5031706e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90976 ave 90976 max 90976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90976 Ave neighs/atom = 3790.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07481185 0.044105165 0.10618117) to (5.9170461 3.5796722 6.9366522) with tilt (5.4010532e-16 -7.0887053e-08 1.404176e-15) triclinic box = (0.07481185 0.044116161 0.10618117) to (5.9170461 3.5805647 6.9366522) with tilt (5.4010532e-16 -7.0887053e-08 1.404176e-15) triclinic box = (0.07481185 0.044116161 0.10620764) to (5.9170461 3.5805647 6.9383816) with tilt (5.4010532e-16 -7.0887053e-08 1.404176e-15) triclinic box = (0.07481185 0.044116161 0.10620764) to (5.9170461 3.5805647 6.9383816) with tilt (5.4023998e-16 -7.0887053e-08 1.404176e-15) triclinic box = (0.07481185 0.044116161 0.10620764) to (5.9170461 3.5805647 6.9383816) with tilt (5.4023998e-16 -7.0904726e-08 1.404176e-15) triclinic box = (0.07481185 0.044116161 0.10620764) to (5.9170461 3.5805647 6.9383816) with tilt (5.4023998e-16 -7.0904726e-08 1.4045261e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911082 estimated absolute RMS force accuracy = 2.519696e-05 estimated relative force accuracy = 1.749832e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.015332605 -4.6773649 -9408.1808 -11120.965 -9147.8233 3.5674071e-09 0.04196497 -6.2390787e-09 -4.6773649 -9408.1808 -11120.965 -9147.8233 3.5674071e-09 0.04196497 -6.2390787e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90924 ave 90924 max 90924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90924 Ave neighs/atom = 3788.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074830497 0.044116161 0.10620764) to (5.9185209 3.5805647 6.9383816) with tilt (5.4023998e-16 -7.0904726e-08 1.4045261e-15) triclinic box = (0.074830497 0.044127157 0.10620764) to (5.9185209 3.5814571 6.9383816) with tilt (5.4023998e-16 -7.0904726e-08 1.4045261e-15) triclinic box = (0.074830497 0.044127157 0.10623411) to (5.9185209 3.5814571 6.940111) with tilt (5.4023998e-16 -7.0904726e-08 1.4045261e-15) triclinic box = (0.074830497 0.044127157 0.10623411) to (5.9185209 3.5814571 6.940111) with tilt (5.4037463e-16 -7.0904726e-08 1.4045261e-15) triclinic box = (0.074830497 0.044127157 0.10623411) to (5.9185209 3.5814571 6.940111) with tilt (5.4037463e-16 -7.0922399e-08 1.4045261e-15) triclinic box = (0.074830497 0.044127157 0.10623411) to (5.9185209 3.5814571 6.940111) with tilt (5.4037463e-16 -7.0922399e-08 1.4048762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910835 estimated absolute RMS force accuracy = 2.5190619e-05 estimated relative force accuracy = 1.7493916e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.016640117 -4.6773121 -10163.631 -11912.177 -9985.9765 8.6215809e-09 -0.22090151 2.9862669e-10 -4.6773121 -10163.631 -11912.177 -9985.9765 8.6215809e-09 -0.22090151 2.9862669e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074849144 0.044127157 0.10623411) to (5.9199957 3.5814571 6.940111) with tilt (5.4037463e-16 -7.0922399e-08 1.4048762e-15) triclinic box = (0.074849144 0.044138153 0.10623411) to (5.9199957 3.5823496 6.940111) with tilt (5.4037463e-16 -7.0922399e-08 1.4048762e-15) triclinic box = (0.074849144 0.044138153 0.10626058) to (5.9199957 3.5823496 6.9418404) with tilt (5.4037463e-16 -7.0922399e-08 1.4048762e-15) triclinic box = (0.074849144 0.044138153 0.10626058) to (5.9199957 3.5823496 6.9418404) with tilt (5.4050929e-16 -7.0922399e-08 1.4048762e-15) triclinic box = (0.074849144 0.044138153 0.10626058) to (5.9199957 3.5823496 6.9418404) with tilt (5.4050929e-16 -7.0940072e-08 1.4048762e-15) triclinic box = (0.074849144 0.044138153 0.10626058) to (5.9199957 3.5823496 6.9418404) with tilt (5.4050929e-16 -7.0940072e-08 1.4052263e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910588 estimated absolute RMS force accuracy = 2.5184282e-05 estimated relative force accuracy = 1.7489516e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.01794674 -4.6772936 -10919.373 -12701.688 -10830.898 3.7941176e-10 0.10323761 -7.1256559e-09 -4.6772936 -10919.373 -12701.688 -10830.898 3.7941176e-10 0.10323761 -7.1256559e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90764 ave 90764 max 90764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90764 Ave neighs/atom = 3781.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074867791 0.044138153 0.10626058) to (5.9214706 3.5823496 6.9418404) with tilt (5.4050929e-16 -7.0940072e-08 1.4052263e-15) triclinic box = (0.074867791 0.044149149 0.10626058) to (5.9214706 3.583242 6.9418404) with tilt (5.4050929e-16 -7.0940072e-08 1.4052263e-15) triclinic box = (0.074867791 0.044149149 0.10628706) to (5.9214706 3.583242 6.9435698) with tilt (5.4050929e-16 -7.0940072e-08 1.4052263e-15) triclinic box = (0.074867791 0.044149149 0.10628706) to (5.9214706 3.583242 6.9435698) with tilt (5.4064395e-16 -7.0940072e-08 1.4052263e-15) triclinic box = (0.074867791 0.044149149 0.10628706) to (5.9214706 3.583242 6.9435698) with tilt (5.4064395e-16 -7.0957745e-08 1.4052263e-15) triclinic box = (0.074867791 0.044149149 0.10628706) to (5.9214706 3.583242 6.9435698) with tilt (5.4064395e-16 -7.0957745e-08 1.4055764e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910341 estimated absolute RMS force accuracy = 2.517795e-05 estimated relative force accuracy = 1.7485118e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.019259605 -4.6772705 -11674.532 -13493.143 -11671.593 3.6864133e-09 0.042084878 -9.6656179e-09 -4.6772705 -11674.532 -13493.143 -11671.593 3.6864133e-09 0.042084878 -9.6656179e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90660 ave 90660 max 90660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90660 Ave neighs/atom = 3777.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074886438 0.044149149 0.10628706) to (5.9229454 3.583242 6.9435698) with tilt (5.4064395e-16 -7.0957745e-08 1.4055764e-15) triclinic box = (0.074886438 0.044160145 0.10628706) to (5.9229454 3.5841345 6.9435698) with tilt (5.4064395e-16 -7.0957745e-08 1.4055764e-15) triclinic box = (0.074886438 0.044160145 0.10631353) to (5.9229454 3.5841345 6.9452992) with tilt (5.4064395e-16 -7.0957745e-08 1.4055764e-15) triclinic box = (0.074886438 0.044160145 0.10631353) to (5.9229454 3.5841345 6.9452992) with tilt (5.407786e-16 -7.0957745e-08 1.4055764e-15) triclinic box = (0.074886438 0.044160145 0.10631353) to (5.9229454 3.5841345 6.9452992) with tilt (5.407786e-16 -7.0975418e-08 1.4055764e-15) triclinic box = (0.074886438 0.044160145 0.10631353) to (5.9229454 3.5841345 6.9452992) with tilt (5.407786e-16 -7.0975418e-08 1.4059264e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910094 estimated absolute RMS force accuracy = 2.5171622e-05 estimated relative force accuracy = 1.7480724e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.020564177 -4.6772241 -12421.896 -14275.538 -12504.08 -1.9882753e-09 0.14321985 -7.02989e-10 -4.6772241 -12421.896 -14275.538 -12504.08 -1.9882753e-09 0.14321985 -7.02989e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90548 ave 90548 max 90548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90548 Ave neighs/atom = 3772.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074905085 0.044160145 0.10631353) to (5.9244202 3.5841345 6.9452992) with tilt (5.407786e-16 -7.0975418e-08 1.4059264e-15) triclinic box = (0.074905085 0.044171141 0.10631353) to (5.9244202 3.585027 6.9452992) with tilt (5.407786e-16 -7.0975418e-08 1.4059264e-15) triclinic box = (0.074905085 0.044171141 0.10634) to (5.9244202 3.585027 6.9470286) with tilt (5.407786e-16 -7.0975418e-08 1.4059264e-15) triclinic box = (0.074905085 0.044171141 0.10634) to (5.9244202 3.585027 6.9470286) with tilt (5.4091326e-16 -7.0975418e-08 1.4059264e-15) triclinic box = (0.074905085 0.044171141 0.10634) to (5.9244202 3.585027 6.9470286) with tilt (5.4091326e-16 -7.0993092e-08 1.4059264e-15) triclinic box = (0.074905085 0.044171141 0.10634) to (5.9244202 3.585027 6.9470286) with tilt (5.4091326e-16 -7.0993092e-08 1.4062765e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909847 estimated absolute RMS force accuracy = 2.51653e-05 estimated relative force accuracy = 1.7476333e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.021871779 -4.6771823 -13171.583 -15055.787 -13334.657 -1.1935089e-08 -0.12862561 -9.2942653e-09 -4.6771823 -13171.583 -15055.787 -13334.657 -1.1935089e-08 -0.12862561 -9.2942653e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074923732 0.044171141 0.10634) to (5.9258951 3.585027 6.9470286) with tilt (5.4091326e-16 -7.0993092e-08 1.4062765e-15) triclinic box = (0.074923732 0.044182137 0.10634) to (5.9258951 3.5859194 6.9470286) with tilt (5.4091326e-16 -7.0993092e-08 1.4062765e-15) triclinic box = (0.074923732 0.044182137 0.10636647) to (5.9258951 3.5859194 6.948758) with tilt (5.4091326e-16 -7.0993092e-08 1.4062765e-15) triclinic box = (0.074923732 0.044182137 0.10636647) to (5.9258951 3.5859194 6.948758) with tilt (5.4104791e-16 -7.0993092e-08 1.4062765e-15) triclinic box = (0.074923732 0.044182137 0.10636647) to (5.9258951 3.5859194 6.948758) with tilt (5.4104791e-16 -7.1010765e-08 1.4062765e-15) triclinic box = (0.074923732 0.044182137 0.10636647) to (5.9258951 3.5859194 6.948758) with tilt (5.4104791e-16 -7.1010765e-08 1.4066266e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189096 estimated absolute RMS force accuracy = 2.5158982e-05 estimated relative force accuracy = 1.7471946e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.023178102 -4.677157 -13914.602 -15839.302 -14169.786 -8.4139707e-11 0.098739466 -1.4907241e-09 -4.677157 -13914.602 -15839.302 -14169.786 -8.4139707e-11 0.098739466 -1.4907241e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90396 ave 90396 max 90396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90396 Ave neighs/atom = 3766.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074942379 0.044182137 0.10636647) to (5.9273699 3.5859194 6.948758) with tilt (5.4104791e-16 -7.1010765e-08 1.4066266e-15) triclinic box = (0.074942379 0.044193133 0.10636647) to (5.9273699 3.5868119 6.948758) with tilt (5.4104791e-16 -7.1010765e-08 1.4066266e-15) triclinic box = (0.074942379 0.044193133 0.10639295) to (5.9273699 3.5868119 6.9504874) with tilt (5.4104791e-16 -7.1010765e-08 1.4066266e-15) triclinic box = (0.074942379 0.044193133 0.10639295) to (5.9273699 3.5868119 6.9504874) with tilt (5.4118257e-16 -7.1010765e-08 1.4066266e-15) triclinic box = (0.074942379 0.044193133 0.10639295) to (5.9273699 3.5868119 6.9504874) with tilt (5.4118257e-16 -7.1028438e-08 1.4066266e-15) triclinic box = (0.074942379 0.044193133 0.10639295) to (5.9273699 3.5868119 6.9504874) with tilt (5.4118257e-16 -7.1028438e-08 1.4069767e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909353 estimated absolute RMS force accuracy = 2.5152669e-05 estimated relative force accuracy = 1.7467562e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.024483671 -4.6771077 -14656.826 -16612.06 -14993.944 2.6729819e-09 0.020497717 -6.958725e-09 -4.6771077 -14656.826 -16612.06 -14993.944 2.6729819e-09 0.020497717 -6.958725e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074961026 0.044193133 0.10639295) to (5.9288448 3.5868119 6.9504874) with tilt (5.4118257e-16 -7.1028438e-08 1.4069767e-15) triclinic box = (0.074961026 0.044204129 0.10639295) to (5.9288448 3.5877044 6.9504874) with tilt (5.4118257e-16 -7.1028438e-08 1.4069767e-15) triclinic box = (0.074961026 0.044204129 0.10641942) to (5.9288448 3.5877044 6.9522168) with tilt (5.4118257e-16 -7.1028438e-08 1.4069767e-15) triclinic box = (0.074961026 0.044204129 0.10641942) to (5.9288448 3.5877044 6.9522168) with tilt (5.4131723e-16 -7.1028438e-08 1.4069767e-15) triclinic box = (0.074961026 0.044204129 0.10641942) to (5.9288448 3.5877044 6.9522168) with tilt (5.4131723e-16 -7.1046111e-08 1.4069767e-15) triclinic box = (0.074961026 0.044204129 0.10641942) to (5.9288448 3.5877044 6.9522168) with tilt (5.4131723e-16 -7.1046111e-08 1.4073268e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909107 estimated absolute RMS force accuracy = 2.514636e-05 estimated relative force accuracy = 1.7463181e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 777 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 777 0.025789729 -4.6770568 -15395.712 -17384.043 -15812.3 6.4952646e-09 -0.16106242 -1.2221324e-09 -4.6770568 -15395.712 -17384.043 -15812.3 6.4952646e-09 -0.16106242 -1.2221324e-09 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 82.915577717676427483 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074588086 0.044204129 0.10641942) to (5.899348 3.5877044 6.9522168) with tilt (5.4131723e-16 -7.1046111e-08 1.4073268e-15) triclinic box = (0.074588086 0.043984208 0.10641942) to (5.899348 3.5698551 6.9522168) with tilt (5.4131723e-16 -7.1046111e-08 1.4073268e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.4131723e-16 -7.1046111e-08 1.4073268e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.1046111e-08 1.4073268e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4073268e-15) triclinic box = (0.074588086 0.043984208 0.10588997) to (5.899348 3.5698551 6.9176287) with tilt (5.3862411e-16 -7.0692648e-08 1.4003251e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914052 estimated absolute RMS force accuracy = 2.5273428e-05 estimated relative force accuracy = 1.7551425e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 777 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 777 0 -4.677524 -94.793346 -1377.7287 1223.7753 4.4301069e-09 -0.10623698 -6.9823464e-09 -4.677524 -94.793346 -1377.7287 1223.7753 4.4301069e-09 -0.10623698 -6.9823464e-09 780 0 -4.6775247 -92.440476 -1356.0426 1206.6098 -4.1723273e-10 0.18291719 -6.0296967e-09 -4.6775247 -92.440476 -1356.0426 1206.6098 -4.1723273e-10 0.18291719 -6.0296967e-09 Loop time of 0.0592155 on 1 procs for 3 steps with 24 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 = -4.67752403690319 -4.67752471369458 -4.67752471369458 Force two-norm initial, final = 0.16104848 0.15863002 Force max component initial, final = 0.12029727 0.11840525 Final line search alpha, max atom move = 6.5981029e-06 7.8125e-07 Iterations, force evaluations = 3 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053048 | 0.053048 | 0.053048 | 0.0 | 89.58 Bond | 8.797e-06 | 8.797e-06 | 8.797e-06 | 0.0 | 0.01 Kspace | 8.4608e-05 | 8.4608e-05 | 8.4608e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026917 | 0.0026917 | 0.0026917 | 0.0 | 4.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.751e-06 | 3.751e-06 | 3.751e-06 | 0.0 | 0.01 Other | | 0.003379 | | | 5.71 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91836 ave 91836 max 91836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91836 Ave neighs/atom = 3826.5 Ave special neighs/atom = 1 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) = 0.18914053 estimated absolute RMS force accuracy = 2.5273452e-05 estimated relative force accuracy = 1.7551441e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 780 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) = 20.64 | 20.64 | 20.64 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 780 0.0031816521 -4.6775247 -92.580975 -1356.0426 1205.4589 -1.5841698e-08 0.18295051 -9.3335572e-09 -4.6775247 -92.580975 -1356.0426 1205.4589 -1.5841698e-08 0.18295051 -9.3335572e-09 793 0.0032806444 -4.6775236 -92.149569 -1363.7581 1208.4499 -7.8856439e-10 0.068642726 -6.3496999e-09 -4.6775236 -92.149569 -1363.7581 1208.4499 -7.8856439e-10 0.068642726 -6.3496999e-09 Loop time of 0.0435013 on 1 procs for 13 steps with 24 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 = -4.67752471369812 -4.67752327606833 -4.67752360634996 Force two-norm initial, final = 0.010008026 0.0099706056 Force max component initial, final = 0.0031816521 0.0032806444 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041159 | 0.041159 | 0.041159 | 0.0 | 94.62 Bond | 4.618e-06 | 4.618e-06 | 4.618e-06 | 0.0 | 0.01 Kspace | 7.2868e-05 | 7.2868e-05 | 7.2868e-05 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 4.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001803 | | | 0.41 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (0.074218264 0.044011754 0.10584274) to (5.8698482 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074218264 0.043791696 0.10584274) to (5.8698482 3.5519784 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074218264 0.043791696 0.10531352) to (5.8698482 3.5519784 6.8830876) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074218264 0.043791696 0.10531352) to (5.8698482 3.5519784 6.8830876) with tilt (7.2867163e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074218264 0.043791696 0.10531352) to (5.8698482 3.5519784 6.8830876) with tilt (7.2867163e-16 -7.0519892e-08 1.3366423e-15) triclinic box = (0.074218264 0.043791696 0.10531352) to (5.8698482 3.5519784 6.8830876) with tilt (7.2867163e-16 -7.0519892e-08 1.3299591e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919021 estimated absolute RMS force accuracy = 2.5402433e-05 estimated relative force accuracy = 1.7641013e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.027081011 -4.6770799 16349.935 15822.492 19496.215 3.0832843e-09 0.0034465723 -3.5465735e-09 -4.6770799 16349.935 15822.492 19496.215 3.0832843e-09 0.0034465723 -3.5465735e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074236912 0.043791696 0.10531352) to (5.871323 3.5519784 6.8830876) with tilt (7.2867163e-16 -7.0519892e-08 1.3299591e-15) triclinic box = (0.074236912 0.043802698 0.10531352) to (5.871323 3.5528709 6.8830876) with tilt (7.2867163e-16 -7.0519892e-08 1.3299591e-15) triclinic box = (0.074236912 0.043802698 0.10533998) to (5.871323 3.5528709 6.884817) with tilt (7.2867163e-16 -7.0519892e-08 1.3299591e-15) triclinic box = (0.074236912 0.043802698 0.10533998) to (5.871323 3.5528709 6.884817) with tilt (7.2885471e-16 -7.0519892e-08 1.3299591e-15) triclinic box = (0.074236912 0.043802698 0.10533998) to (5.871323 3.5528709 6.884817) with tilt (7.2885471e-16 -7.0537611e-08 1.3299591e-15) triclinic box = (0.074236912 0.043802698 0.10533998) to (5.871323 3.5528709 6.884817) with tilt (7.2885471e-16 -7.0537611e-08 1.3302933e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918772 estimated absolute RMS force accuracy = 2.5395938e-05 estimated relative force accuracy = 1.7636503e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.025746267 -4.6771053 15501.501 14939.108 18551.757 -1.27301e-08 0.11156394 1.6003208e-09 -4.6771053 15501.501 14939.108 18551.757 -1.27301e-08 0.11156394 1.6003208e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074255559 0.043802698 0.10533998) to (5.8727978 3.5528709 6.884817) with tilt (7.2885471e-16 -7.0537611e-08 1.3302933e-15) triclinic box = (0.074255559 0.043813701 0.10533998) to (5.8727978 3.5537633 6.884817) with tilt (7.2885471e-16 -7.0537611e-08 1.3302933e-15) triclinic box = (0.074255559 0.043813701 0.10536644) to (5.8727978 3.5537633 6.8865464) with tilt (7.2885471e-16 -7.0537611e-08 1.3302933e-15) triclinic box = (0.074255559 0.043813701 0.10536644) to (5.8727978 3.5537633 6.8865464) with tilt (7.2903779e-16 -7.0537611e-08 1.3302933e-15) triclinic box = (0.074255559 0.043813701 0.10536644) to (5.8727978 3.5537633 6.8865464) with tilt (7.2903779e-16 -7.055533e-08 1.3302933e-15) triclinic box = (0.074255559 0.043813701 0.10536644) to (5.8727978 3.5537633 6.8865464) with tilt (7.2903779e-16 -7.055533e-08 1.3306274e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918523 estimated absolute RMS force accuracy = 2.5389448e-05 estimated relative force accuracy = 1.7631996e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.024412172 -4.6771699 14650.544 14050.18 17608.018 -3.8106896e-09 0.052695453 -6.9713974e-09 -4.6771699 14650.544 14050.18 17608.018 -3.8106896e-09 0.052695453 -6.9713974e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074274207 0.043813701 0.10536644) to (5.8742727 3.5537633 6.8865464) with tilt (7.2903779e-16 -7.055533e-08 1.3306274e-15) triclinic box = (0.074274207 0.043824704 0.10536644) to (5.8742727 3.5546558 6.8865464) with tilt (7.2903779e-16 -7.055533e-08 1.3306274e-15) triclinic box = (0.074274207 0.043824704 0.1053929) to (5.8742727 3.5546558 6.8882758) with tilt (7.2903779e-16 -7.055533e-08 1.3306274e-15) triclinic box = (0.074274207 0.043824704 0.1053929) to (5.8742727 3.5546558 6.8882758) with tilt (7.2922088e-16 -7.055533e-08 1.3306274e-15) triclinic box = (0.074274207 0.043824704 0.1053929) to (5.8742727 3.5546558 6.8882758) with tilt (7.2922088e-16 -7.0573048e-08 1.3306274e-15) triclinic box = (0.074274207 0.043824704 0.1053929) to (5.8742727 3.5546558 6.8882758) with tilt (7.2922088e-16 -7.0573048e-08 1.3309616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918274 estimated absolute RMS force accuracy = 2.5382963e-05 estimated relative force accuracy = 1.7627492e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.02309406 -4.6772098 13807.246 13168.039 16671.324 9.3463511e-09 -0.12746819 -6.8635533e-09 -4.6772098 13807.246 13168.039 16671.324 9.3463511e-09 -0.12746819 -6.8635533e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074292855 0.043824704 0.1053929) to (5.8757475 3.5546558 6.8882758) with tilt (7.2922088e-16 -7.0573048e-08 1.3309616e-15) triclinic box = (0.074292855 0.043835707 0.1053929) to (5.8757475 3.5555482 6.8882758) with tilt (7.2922088e-16 -7.0573048e-08 1.3309616e-15) triclinic box = (0.074292855 0.043835707 0.10541937) to (5.8757475 3.5555482 6.8900052) with tilt (7.2922088e-16 -7.0573048e-08 1.3309616e-15) triclinic box = (0.074292855 0.043835707 0.10541937) to (5.8757475 3.5555482 6.8900052) with tilt (7.2940396e-16 -7.0573048e-08 1.3309616e-15) triclinic box = (0.074292855 0.043835707 0.10541937) to (5.8757475 3.5555482 6.8900052) with tilt (7.2940396e-16 -7.0590767e-08 1.3309616e-15) triclinic box = (0.074292855 0.043835707 0.10541937) to (5.8757475 3.5555482 6.8900052) with tilt (7.2940396e-16 -7.0590767e-08 1.3312957e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918025 estimated absolute RMS force accuracy = 2.5376482e-05 estimated relative force accuracy = 1.7622992e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.021758297 -4.6772273 12968.012 12291.261 15737.852 1.2590361e-08 0.095239657 -2.0877623e-09 -4.6772273 12968.012 12291.261 15737.852 1.2590361e-08 0.095239657 -2.0877623e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074311503 0.043835707 0.10541937) to (5.8772223 3.5555482 6.8900052) with tilt (7.2940396e-16 -7.0590767e-08 1.3312957e-15) triclinic box = (0.074311503 0.04384671 0.10541937) to (5.8772223 3.5564407 6.8900052) with tilt (7.2940396e-16 -7.0590767e-08 1.3312957e-15) triclinic box = (0.074311503 0.04384671 0.10544583) to (5.8772223 3.5564407 6.8917346) with tilt (7.2940396e-16 -7.0590767e-08 1.3312957e-15) triclinic box = (0.074311503 0.04384671 0.10544583) to (5.8772223 3.5564407 6.8917346) with tilt (7.2958704e-16 -7.0590767e-08 1.3312957e-15) triclinic box = (0.074311503 0.04384671 0.10544583) to (5.8772223 3.5564407 6.8917346) with tilt (7.2958704e-16 -7.0608485e-08 1.3312957e-15) triclinic box = (0.074311503 0.04384671 0.10544583) to (5.8772223 3.5564407 6.8917346) with tilt (7.2958704e-16 -7.0608485e-08 1.3316299e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917777 estimated absolute RMS force accuracy = 2.5370007e-05 estimated relative force accuracy = 1.7618495e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.020429587 -4.6772786 12128.22 11414.301 14805.294 9.5882903e-09 0.26858537 -4.6495669e-10 -4.6772786 12128.22 11414.301 14805.294 9.5882903e-09 0.26858537 -4.6495669e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074330151 0.04384671 0.10544583) to (5.8786972 3.5564407 6.8917346) with tilt (7.2958704e-16 -7.0608485e-08 1.3316299e-15) triclinic box = (0.074330151 0.043857713 0.10544583) to (5.8786972 3.5573332 6.8917346) with tilt (7.2958704e-16 -7.0608485e-08 1.3316299e-15) triclinic box = (0.074330151 0.043857713 0.10547229) to (5.8786972 3.5573332 6.8934641) with tilt (7.2958704e-16 -7.0608485e-08 1.3316299e-15) triclinic box = (0.074330151 0.043857713 0.10547229) to (5.8786972 3.5573332 6.8934641) with tilt (7.2977013e-16 -7.0608485e-08 1.3316299e-15) triclinic box = (0.074330151 0.043857713 0.10547229) to (5.8786972 3.5573332 6.8934641) with tilt (7.2977013e-16 -7.0626204e-08 1.3316299e-15) triclinic box = (0.074330151 0.043857713 0.10547229) to (5.8786972 3.5573332 6.8934641) with tilt (7.2977013e-16 -7.0626204e-08 1.3319641e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917528 estimated absolute RMS force accuracy = 2.5363536e-05 estimated relative force accuracy = 1.7614001e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.019103023 -4.677319 11292.469 10539.78 13873.25 9.9181651e-10 0.13961298 -6.4818088e-09 -4.677319 11292.469 10539.78 13873.25 9.9181651e-10 0.13961298 -6.4818088e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074348799 0.043857713 0.10547229) to (5.880172 3.5573332 6.8934641) with tilt (7.2977013e-16 -7.0626204e-08 1.3319641e-15) triclinic box = (0.074348799 0.043868716 0.10547229) to (5.880172 3.5582256 6.8934641) with tilt (7.2977013e-16 -7.0626204e-08 1.3319641e-15) triclinic box = (0.074348799 0.043868716 0.10549875) to (5.880172 3.5582256 6.8951935) with tilt (7.2977013e-16 -7.0626204e-08 1.3319641e-15) triclinic box = (0.074348799 0.043868716 0.10549875) to (5.880172 3.5582256 6.8951935) with tilt (7.2995321e-16 -7.0626204e-08 1.3319641e-15) triclinic box = (0.074348799 0.043868716 0.10549875) to (5.880172 3.5582256 6.8951935) with tilt (7.2995321e-16 -7.0643922e-08 1.3319641e-15) triclinic box = (0.074348799 0.043868716 0.10549875) to (5.880172 3.5582256 6.8951935) with tilt (7.2995321e-16 -7.0643922e-08 1.3322982e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917279 estimated absolute RMS force accuracy = 2.535707e-05 estimated relative force accuracy = 1.7609511e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.017778699 -4.6773307 10462.1 9672.8742 12951.919 5.1922629e-09 0.20595081 -3.8903505e-09 -4.6773307 10462.1 9672.8742 12951.919 5.1922629e-09 0.20595081 -3.8903505e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92636 Ave neighs/atom = 3859.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074367446 0.043868716 0.10549875) to (5.8816469 3.5582256 6.8951935) with tilt (7.2995321e-16 -7.0643922e-08 1.3322982e-15) triclinic box = (0.074367446 0.043879719 0.10549875) to (5.8816469 3.5591181 6.8951935) with tilt (7.2995321e-16 -7.0643922e-08 1.3322982e-15) triclinic box = (0.074367446 0.043879719 0.10552521) to (5.8816469 3.5591181 6.8969229) with tilt (7.2995321e-16 -7.0643922e-08 1.3322982e-15) triclinic box = (0.074367446 0.043879719 0.10552521) to (5.8816469 3.5591181 6.8969229) with tilt (7.3013629e-16 -7.0643922e-08 1.3322982e-15) triclinic box = (0.074367446 0.043879719 0.10552521) to (5.8816469 3.5591181 6.8969229) with tilt (7.3013629e-16 -7.0661641e-08 1.3322982e-15) triclinic box = (0.074367446 0.043879719 0.10552521) to (5.8816469 3.5591181 6.8969229) with tilt (7.3013629e-16 -7.0661641e-08 1.3326324e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917031 estimated absolute RMS force accuracy = 2.5350609e-05 estimated relative force accuracy = 1.7605024e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.016480686 -4.6773719 9630.4401 8804.9626 12027.418 7.157659e-09 -0.11804976 -1.2368781e-08 -4.6773719 9630.4401 8804.9626 12027.418 7.157659e-09 -0.11804976 -1.2368781e-08 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074386094 0.043879719 0.10552521) to (5.8831217 3.5591181 6.8969229) with tilt (7.3013629e-16 -7.0661641e-08 1.3326324e-15) triclinic box = (0.074386094 0.043890722 0.10552521) to (5.8831217 3.5600105 6.8969229) with tilt (7.3013629e-16 -7.0661641e-08 1.3326324e-15) triclinic box = (0.074386094 0.043890722 0.10555167) to (5.8831217 3.5600105 6.8986523) with tilt (7.3013629e-16 -7.0661641e-08 1.3326324e-15) triclinic box = (0.074386094 0.043890722 0.10555167) to (5.8831217 3.5600105 6.8986523) with tilt (7.3031938e-16 -7.0661641e-08 1.3326324e-15) triclinic box = (0.074386094 0.043890722 0.10555167) to (5.8831217 3.5600105 6.8986523) with tilt (7.3031938e-16 -7.067936e-08 1.3326324e-15) triclinic box = (0.074386094 0.043890722 0.10555167) to (5.8831217 3.5600105 6.8986523) with tilt (7.3031938e-16 -7.067936e-08 1.3329665e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916782 estimated absolute RMS force accuracy = 2.5344153e-05 estimated relative force accuracy = 1.760054e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.01539668 -4.6773883 8805.1999 7942.4122 11107.519 -4.4487077e-09 -0.024152566 3.6444516e-09 -4.6773883 8805.1999 7942.4122 11107.519 -4.4487077e-09 -0.024152566 3.6444516e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074404742 0.043890722 0.10555167) to (5.8845965 3.5600105 6.8986523) with tilt (7.3031938e-16 -7.067936e-08 1.3329665e-15) triclinic box = (0.074404742 0.043901725 0.10555167) to (5.8845965 3.560903 6.8986523) with tilt (7.3031938e-16 -7.067936e-08 1.3329665e-15) triclinic box = (0.074404742 0.043901725 0.10557813) to (5.8845965 3.560903 6.9003817) with tilt (7.3031938e-16 -7.067936e-08 1.3329665e-15) triclinic box = (0.074404742 0.043901725 0.10557813) to (5.8845965 3.560903 6.9003817) with tilt (7.3050246e-16 -7.067936e-08 1.3329665e-15) triclinic box = (0.074404742 0.043901725 0.10557813) to (5.8845965 3.560903 6.9003817) with tilt (7.3050246e-16 -7.0697078e-08 1.3329665e-15) triclinic box = (0.074404742 0.043901725 0.10557813) to (5.8845965 3.560903 6.9003817) with tilt (7.3050246e-16 -7.0697078e-08 1.3333007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916534 estimated absolute RMS force accuracy = 2.5337702e-05 estimated relative force accuracy = 1.759606e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.014288738 -4.6774266 7981.0747 7078.5087 10192.617 -3.0504769e-09 -0.085212685 6.6354287e-09 -4.6774266 7981.0747 7078.5087 10192.617 -3.0504769e-09 -0.085212685 6.6354287e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92392 ave 92392 max 92392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92392 Ave neighs/atom = 3849.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07442339 0.043901725 0.10557813) to (5.8860714 3.560903 6.9003817) with tilt (7.3050246e-16 -7.0697078e-08 1.3333007e-15) triclinic box = (0.07442339 0.043912728 0.10557813) to (5.8860714 3.5617954 6.9003817) with tilt (7.3050246e-16 -7.0697078e-08 1.3333007e-15) triclinic box = (0.07442339 0.043912728 0.10560459) to (5.8860714 3.5617954 6.9021112) with tilt (7.3050246e-16 -7.0697078e-08 1.3333007e-15) triclinic box = (0.07442339 0.043912728 0.10560459) to (5.8860714 3.5617954 6.9021112) with tilt (7.3068554e-16 -7.0697078e-08 1.3333007e-15) triclinic box = (0.07442339 0.043912728 0.10560459) to (5.8860714 3.5617954 6.9021112) with tilt (7.3068554e-16 -7.0714797e-08 1.3333007e-15) triclinic box = (0.07442339 0.043912728 0.10560459) to (5.8860714 3.5617954 6.9021112) with tilt (7.3068554e-16 -7.0714797e-08 1.3336349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916285 estimated absolute RMS force accuracy = 2.5331255e-05 estimated relative force accuracy = 1.7591583e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.013161834 -4.6774317 7162.7983 6222.7675 9281.3107 -2.4868319e-09 -0.0076603391 1.7319985e-09 -4.6774317 7162.7983 6222.7675 9281.3107 -2.4868319e-09 -0.0076603391 1.7319985e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074442038 0.043912728 0.10560459) to (5.8875462 3.5617954 6.9021112) with tilt (7.3068554e-16 -7.0714797e-08 1.3336349e-15) triclinic box = (0.074442038 0.043923731 0.10560459) to (5.8875462 3.5626879 6.9021112) with tilt (7.3068554e-16 -7.0714797e-08 1.3336349e-15) triclinic box = (0.074442038 0.043923731 0.10563105) to (5.8875462 3.5626879 6.9038406) with tilt (7.3068554e-16 -7.0714797e-08 1.3336349e-15) triclinic box = (0.074442038 0.043923731 0.10563105) to (5.8875462 3.5626879 6.9038406) with tilt (7.3086863e-16 -7.0714797e-08 1.3336349e-15) triclinic box = (0.074442038 0.043923731 0.10563105) to (5.8875462 3.5626879 6.9038406) with tilt (7.3086863e-16 -7.0732515e-08 1.3336349e-15) triclinic box = (0.074442038 0.043923731 0.10563105) to (5.8875462 3.5626879 6.9038406) with tilt (7.3086863e-16 -7.0732515e-08 1.333969e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916037 estimated absolute RMS force accuracy = 2.5324813e-05 estimated relative force accuracy = 1.758711e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.012081177 -4.6774481 6343.6809 5369.6307 8371.3299 -1.8699694e-09 -0.1262978 -2.987795e-09 -4.6774481 6343.6809 5369.6307 8371.3299 -1.8699694e-09 -0.1262978 -2.987795e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074460685 0.043923731 0.10563105) to (5.889021 3.5626879 6.9038406) with tilt (7.3086863e-16 -7.0732515e-08 1.333969e-15) triclinic box = (0.074460685 0.043934734 0.10563105) to (5.889021 3.5635803 6.9038406) with tilt (7.3086863e-16 -7.0732515e-08 1.333969e-15) triclinic box = (0.074460685 0.043934734 0.10565751) to (5.889021 3.5635803 6.90557) with tilt (7.3086863e-16 -7.0732515e-08 1.333969e-15) triclinic box = (0.074460685 0.043934734 0.10565751) to (5.889021 3.5635803 6.90557) with tilt (7.3105171e-16 -7.0732515e-08 1.333969e-15) triclinic box = (0.074460685 0.043934734 0.10565751) to (5.889021 3.5635803 6.90557) with tilt (7.3105171e-16 -7.0750234e-08 1.333969e-15) triclinic box = (0.074460685 0.043934734 0.10565751) to (5.889021 3.5635803 6.90557) with tilt (7.3105171e-16 -7.0750234e-08 1.3343032e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915789 estimated absolute RMS force accuracy = 2.5318376e-05 estimated relative force accuracy = 1.7582639e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0109966 -4.6774895 5527.7231 4514.8256 7463.9899 -1.186876e-08 0.027276607 -5.4414472e-09 -4.6774895 5527.7231 4514.8256 7463.9899 -1.186876e-08 0.027276607 -5.4414472e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074479333 0.043934734 0.10565751) to (5.8904959 3.5635803 6.90557) with tilt (7.3105171e-16 -7.0750234e-08 1.3343032e-15) triclinic box = (0.074479333 0.043945737 0.10565751) to (5.8904959 3.5644728 6.90557) with tilt (7.3105171e-16 -7.0750234e-08 1.3343032e-15) triclinic box = (0.074479333 0.043945737 0.10568397) to (5.8904959 3.5644728 6.9072994) with tilt (7.3105171e-16 -7.0750234e-08 1.3343032e-15) triclinic box = (0.074479333 0.043945737 0.10568397) to (5.8904959 3.5644728 6.9072994) with tilt (7.3123479e-16 -7.0750234e-08 1.3343032e-15) triclinic box = (0.074479333 0.043945737 0.10568397) to (5.8904959 3.5644728 6.9072994) with tilt (7.3123479e-16 -7.0767952e-08 1.3343032e-15) triclinic box = (0.074479333 0.043945737 0.10568397) to (5.8904959 3.5644728 6.9072994) with tilt (7.3123479e-16 -7.0767952e-08 1.3346374e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915541 estimated absolute RMS force accuracy = 2.5311944e-05 estimated relative force accuracy = 1.7578172e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0098612907 -4.6774748 4719.4622 3669.9854 6562.8459 -2.0801961e-09 -0.12626186 -6.9559694e-09 -4.6774748 4719.4622 3669.9854 6562.8459 -2.0801961e-09 -0.12626186 -6.9559694e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92248 ave 92248 max 92248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92248 Ave neighs/atom = 3843.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074497981 0.043945737 0.10568397) to (5.8919707 3.5644728 6.9072994) with tilt (7.3123479e-16 -7.0767952e-08 1.3346374e-15) triclinic box = (0.074497981 0.04395674 0.10568397) to (5.8919707 3.5653653 6.9072994) with tilt (7.3123479e-16 -7.0767952e-08 1.3346374e-15) triclinic box = (0.074497981 0.04395674 0.10571043) to (5.8919707 3.5653653 6.9090288) with tilt (7.3123479e-16 -7.0767952e-08 1.3346374e-15) triclinic box = (0.074497981 0.04395674 0.10571043) to (5.8919707 3.5653653 6.9090288) with tilt (7.3141788e-16 -7.0767952e-08 1.3346374e-15) triclinic box = (0.074497981 0.04395674 0.10571043) to (5.8919707 3.5653653 6.9090288) with tilt (7.3141788e-16 -7.0785671e-08 1.3346374e-15) triclinic box = (0.074497981 0.04395674 0.10571043) to (5.8919707 3.5653653 6.9090288) with tilt (7.3141788e-16 -7.0785671e-08 1.3349715e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915293 estimated absolute RMS force accuracy = 2.5305517e-05 estimated relative force accuracy = 1.7573709e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0087760051 -4.6774827 3911.3037 2825.0837 5663.1523 -2.4649869e-09 -0.031017509 5.1386633e-10 -4.6774827 3911.3037 2825.0837 5663.1523 -2.4649869e-09 -0.031017509 5.1386633e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074516629 0.04395674 0.10571043) to (5.8934455 3.5653653 6.9090288) with tilt (7.3141788e-16 -7.0785671e-08 1.3349715e-15) triclinic box = (0.074516629 0.043967743 0.10571043) to (5.8934455 3.5662577 6.9090288) with tilt (7.3141788e-16 -7.0785671e-08 1.3349715e-15) triclinic box = (0.074516629 0.043967743 0.10573689) to (5.8934455 3.5662577 6.9107583) with tilt (7.3141788e-16 -7.0785671e-08 1.3349715e-15) triclinic box = (0.074516629 0.043967743 0.10573689) to (5.8934455 3.5662577 6.9107583) with tilt (7.3160096e-16 -7.0785671e-08 1.3349715e-15) triclinic box = (0.074516629 0.043967743 0.10573689) to (5.8934455 3.5662577 6.9107583) with tilt (7.3160096e-16 -7.0803389e-08 1.3349715e-15) triclinic box = (0.074516629 0.043967743 0.10573689) to (5.8934455 3.5662577 6.9107583) with tilt (7.3160096e-16 -7.0803389e-08 1.3353057e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915044 estimated absolute RMS force accuracy = 2.5299095e-05 estimated relative force accuracy = 1.7569249e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0076978416 -4.6775201 3103.825 1977.8208 4761.4976 -3.5033144e-09 -0.18292972 -3.1679847e-09 -4.6775201 3103.825 1977.8208 4761.4976 -3.5033144e-09 -0.18292972 -3.1679847e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074535277 0.043967743 0.10573689) to (5.8949204 3.5662577 6.9107583) with tilt (7.3160096e-16 -7.0803389e-08 1.3353057e-15) triclinic box = (0.074535277 0.043978745 0.10573689) to (5.8949204 3.5671502 6.9107583) with tilt (7.3160096e-16 -7.0803389e-08 1.3353057e-15) triclinic box = (0.074535277 0.043978745 0.10576335) to (5.8949204 3.5671502 6.9124877) with tilt (7.3160096e-16 -7.0803389e-08 1.3353057e-15) triclinic box = (0.074535277 0.043978745 0.10576335) to (5.8949204 3.5671502 6.9124877) with tilt (7.3178404e-16 -7.0803389e-08 1.3353057e-15) triclinic box = (0.074535277 0.043978745 0.10576335) to (5.8949204 3.5671502 6.9124877) with tilt (7.3178404e-16 -7.0821108e-08 1.3353057e-15) triclinic box = (0.074535277 0.043978745 0.10576335) to (5.8949204 3.5671502 6.9124877) with tilt (7.3178404e-16 -7.0821108e-08 1.3356398e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914796 estimated absolute RMS force accuracy = 2.5292677e-05 estimated relative force accuracy = 1.7564792e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0065698926 -4.6775149 2300.0199 1139.6831 3869.2048 1.6317065e-09 0.023923137 -8.5631422e-09 -4.6775149 2300.0199 1139.6831 3869.2048 1.6317065e-09 0.023923137 -8.5631422e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074553924 0.043978745 0.10576335) to (5.8963952 3.5671502 6.9124877) with tilt (7.3178404e-16 -7.0821108e-08 1.3356398e-15) triclinic box = (0.074553924 0.043989748 0.10576335) to (5.8963952 3.5680426 6.9124877) with tilt (7.3178404e-16 -7.0821108e-08 1.3356398e-15) triclinic box = (0.074553924 0.043989748 0.10578981) to (5.8963952 3.5680426 6.9142171) with tilt (7.3178404e-16 -7.0821108e-08 1.3356398e-15) triclinic box = (0.074553924 0.043989748 0.10578981) to (5.8963952 3.5680426 6.9142171) with tilt (7.3196713e-16 -7.0821108e-08 1.3356398e-15) triclinic box = (0.074553924 0.043989748 0.10578981) to (5.8963952 3.5680426 6.9142171) with tilt (7.3196713e-16 -7.0838827e-08 1.3356398e-15) triclinic box = (0.074553924 0.043989748 0.10578981) to (5.8963952 3.5680426 6.9142171) with tilt (7.3196713e-16 -7.0838827e-08 1.335974e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914548 estimated absolute RMS force accuracy = 2.5286264e-05 estimated relative force accuracy = 1.7560338e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0054811646 -4.677514 1500.2046 303.73747 2983.0916 -3.7547872e-09 -0.041352258 2.4644868e-09 -4.677514 1500.2046 303.73747 2983.0916 -3.7547872e-09 -0.041352258 2.4644868e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074572572 0.043989748 0.10578981) to (5.8978701 3.5680426 6.9142171) with tilt (7.3196713e-16 -7.0838827e-08 1.335974e-15) triclinic box = (0.074572572 0.044000751 0.10578981) to (5.8978701 3.5689351 6.9142171) with tilt (7.3196713e-16 -7.0838827e-08 1.335974e-15) triclinic box = (0.074572572 0.044000751 0.10581628) to (5.8978701 3.5689351 6.9159465) with tilt (7.3196713e-16 -7.0838827e-08 1.335974e-15) triclinic box = (0.074572572 0.044000751 0.10581628) to (5.8978701 3.5689351 6.9159465) with tilt (7.3215021e-16 -7.0838827e-08 1.335974e-15) triclinic box = (0.074572572 0.044000751 0.10581628) to (5.8978701 3.5689351 6.9159465) with tilt (7.3215021e-16 -7.0856545e-08 1.335974e-15) triclinic box = (0.074572572 0.044000751 0.10581628) to (5.8978701 3.5689351 6.9159465) with tilt (7.3215021e-16 -7.0856545e-08 1.3363082e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189143 estimated absolute RMS force accuracy = 2.5279856e-05 estimated relative force accuracy = 1.7555888e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0043876678 -4.677528 704.15533 -532.41326 2091.1767 7.668424e-09 -0.1875941 -7.1703088e-10 -4.677528 704.15533 -532.41326 2091.1767 7.668424e-09 -0.1875941 -7.1703088e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459122 0.044000751 0.10581628) to (5.8993449 3.5689351 6.9159465) with tilt (7.3215021e-16 -7.0856545e-08 1.3363082e-15) triclinic box = (0.07459122 0.044011754 0.10581628) to (5.8993449 3.5698275 6.9159465) with tilt (7.3215021e-16 -7.0856545e-08 1.3363082e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3215021e-16 -7.0856545e-08 1.3363082e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0856545e-08 1.3363082e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3363082e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914053 estimated absolute RMS force accuracy = 2.5273452e-05 estimated relative force accuracy = 1.7551441e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0032806396 -4.6775236 -92.149569 -1363.7581 1208.4499 -1.34901e-09 0.0686427 -6.0356222e-09 -4.6775236 -92.149569 -1363.7581 1208.4499 -1.34901e-09 0.0686427 -6.0356222e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074609868 0.044011754 0.10584274) to (5.9008197 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074609868 0.044022757 0.10584274) to (5.9008197 3.57072 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074609868 0.044022757 0.1058692) to (5.9008197 3.57072 6.9194053) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074609868 0.044022757 0.1058692) to (5.9008197 3.57072 6.9194053) with tilt (7.3251638e-16 -7.0874264e-08 1.3366423e-15) triclinic box = (0.074609868 0.044022757 0.1058692) to (5.9008197 3.57072 6.9194053) with tilt (7.3251638e-16 -7.0891982e-08 1.3366423e-15) triclinic box = (0.074609868 0.044022757 0.1058692) to (5.9008197 3.57072 6.9194053) with tilt (7.3251638e-16 -7.0891982e-08 1.3369765e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913805 estimated absolute RMS force accuracy = 2.5267054e-05 estimated relative force accuracy = 1.7546998e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0025173562 -4.677523 -884.07422 -2189.7166 329.62982 5.2018427e-09 -0.10314579 3.4164293e-10 -4.677523 -884.07422 -2189.7166 329.62982 5.2018427e-09 -0.10314579 3.4164293e-10 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074628516 0.044022757 0.1058692) to (5.9022946 3.57072 6.9194053) with tilt (7.3251638e-16 -7.0891982e-08 1.3369765e-15) triclinic box = (0.074628516 0.04403376 0.1058692) to (5.9022946 3.5716125 6.9194053) with tilt (7.3251638e-16 -7.0891982e-08 1.3369765e-15) triclinic box = (0.074628516 0.04403376 0.10589566) to (5.9022946 3.5716125 6.9211348) with tilt (7.3251638e-16 -7.0891982e-08 1.3369765e-15) triclinic box = (0.074628516 0.04403376 0.10589566) to (5.9022946 3.5716125 6.9211348) with tilt (7.3269946e-16 -7.0891982e-08 1.3369765e-15) triclinic box = (0.074628516 0.04403376 0.10589566) to (5.9022946 3.5716125 6.9211348) with tilt (7.3269946e-16 -7.0909701e-08 1.3369765e-15) triclinic box = (0.074628516 0.04403376 0.10589566) to (5.9022946 3.5716125 6.9211348) with tilt (7.3269946e-16 -7.0909701e-08 1.3373106e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913557 estimated absolute RMS force accuracy = 2.526066e-05 estimated relative force accuracy = 1.7542558e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0024480213 -4.6775171 -1671.5352 -3014.0394 -552.71045 6.210032e-09 0.16140891 -3.2053994e-09 -4.6775171 -1671.5352 -3014.0394 -552.71045 6.210032e-09 0.16140891 -3.2053994e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074647163 0.04403376 0.10589566) to (5.9037694 3.5716125 6.9211348) with tilt (7.3269946e-16 -7.0909701e-08 1.3373106e-15) triclinic box = (0.074647163 0.044044763 0.10589566) to (5.9037694 3.5725049 6.9211348) with tilt (7.3269946e-16 -7.0909701e-08 1.3373106e-15) triclinic box = (0.074647163 0.044044763 0.10592212) to (5.9037694 3.5725049 6.9228642) with tilt (7.3269946e-16 -7.0909701e-08 1.3373106e-15) triclinic box = (0.074647163 0.044044763 0.10592212) to (5.9037694 3.5725049 6.9228642) with tilt (7.3288254e-16 -7.0909701e-08 1.3373106e-15) triclinic box = (0.074647163 0.044044763 0.10592212) to (5.9037694 3.5725049 6.9228642) with tilt (7.3288254e-16 -7.0927419e-08 1.3373106e-15) triclinic box = (0.074647163 0.044044763 0.10592212) to (5.9037694 3.5725049 6.9228642) with tilt (7.3288254e-16 -7.0927419e-08 1.3376448e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913309 estimated absolute RMS force accuracy = 2.5254271e-05 estimated relative force accuracy = 1.7538121e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0033674004 -4.6775073 -2456.8866 -3840.2204 -1424.3082 -6.4609814e-09 0.066303385 -6.0471973e-09 -4.6775073 -2456.8866 -3840.2204 -1424.3082 -6.4609814e-09 0.066303385 -6.0471973e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 3820.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074665811 0.044044763 0.10592212) to (5.9052442 3.5725049 6.9228642) with tilt (7.3288254e-16 -7.0927419e-08 1.3376448e-15) triclinic box = (0.074665811 0.044055766 0.10592212) to (5.9052442 3.5733974 6.9228642) with tilt (7.3288254e-16 -7.0927419e-08 1.3376448e-15) triclinic box = (0.074665811 0.044055766 0.10594858) to (5.9052442 3.5733974 6.9245936) with tilt (7.3288254e-16 -7.0927419e-08 1.3376448e-15) triclinic box = (0.074665811 0.044055766 0.10594858) to (5.9052442 3.5733974 6.9245936) with tilt (7.3306563e-16 -7.0927419e-08 1.3376448e-15) triclinic box = (0.074665811 0.044055766 0.10594858) to (5.9052442 3.5733974 6.9245936) with tilt (7.3306563e-16 -7.0945138e-08 1.3376448e-15) triclinic box = (0.074665811 0.044055766 0.10594858) to (5.9052442 3.5733974 6.9245936) with tilt (7.3306563e-16 -7.0945138e-08 1.337979e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913062 estimated absolute RMS force accuracy = 2.5247887e-05 estimated relative force accuracy = 1.7533687e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0046813451 -4.6775041 -3240.9314 -4656.8531 -2295.579 -6.1532775e-09 -0.0018950187 -7.4588644e-09 -4.6775041 -3240.9314 -4656.8531 -2295.579 -6.1532775e-09 -0.0018950187 -7.4588644e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074684459 0.044055766 0.10594858) to (5.9067191 3.5733974 6.9245936) with tilt (7.3306563e-16 -7.0945138e-08 1.337979e-15) triclinic box = (0.074684459 0.044066769 0.10594858) to (5.9067191 3.5742898 6.9245936) with tilt (7.3306563e-16 -7.0945138e-08 1.337979e-15) triclinic box = (0.074684459 0.044066769 0.10597504) to (5.9067191 3.5742898 6.926323) with tilt (7.3306563e-16 -7.0945138e-08 1.337979e-15) triclinic box = (0.074684459 0.044066769 0.10597504) to (5.9067191 3.5742898 6.926323) with tilt (7.3324871e-16 -7.0945138e-08 1.337979e-15) triclinic box = (0.074684459 0.044066769 0.10597504) to (5.9067191 3.5742898 6.926323) with tilt (7.3324871e-16 -7.0962857e-08 1.337979e-15) triclinic box = (0.074684459 0.044066769 0.10597504) to (5.9067191 3.5742898 6.926323) with tilt (7.3324871e-16 -7.0962857e-08 1.3383131e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912814 estimated absolute RMS force accuracy = 2.5241507e-05 estimated relative force accuracy = 1.7529257e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0059955896 -4.6774967 -4021.8301 -5472.4011 -3167.0713 3.3588198e-09 0.0007402247 -4.3426019e-09 -4.6774967 -4021.8301 -5472.4011 -3167.0713 3.3588198e-09 0.0007402247 -4.3426019e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074703107 0.044066769 0.10597504) to (5.9081939 3.5742898 6.926323) with tilt (7.3324871e-16 -7.0962857e-08 1.3383131e-15) triclinic box = (0.074703107 0.044077772 0.10597504) to (5.9081939 3.5751823 6.926323) with tilt (7.3324871e-16 -7.0962857e-08 1.3383131e-15) triclinic box = (0.074703107 0.044077772 0.1060015) to (5.9081939 3.5751823 6.9280524) with tilt (7.3324871e-16 -7.0962857e-08 1.3383131e-15) triclinic box = (0.074703107 0.044077772 0.1060015) to (5.9081939 3.5751823 6.9280524) with tilt (7.3343179e-16 -7.0962857e-08 1.3383131e-15) triclinic box = (0.074703107 0.044077772 0.1060015) to (5.9081939 3.5751823 6.9280524) with tilt (7.3343179e-16 -7.0980575e-08 1.3383131e-15) triclinic box = (0.074703107 0.044077772 0.1060015) to (5.9081939 3.5751823 6.9280524) with tilt (7.3343179e-16 -7.0980575e-08 1.3386473e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912567 estimated absolute RMS force accuracy = 2.5235133e-05 estimated relative force accuracy = 1.752483e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0073100745 -4.677468 -4797.216 -6287.0774 -4029.1812 5.0996818e-09 0.17792854 -6.7637008e-09 -4.677468 -4797.216 -6287.0774 -4029.1812 5.0996818e-09 0.17792854 -6.7637008e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074721755 0.044077772 0.1060015) to (5.9096687 3.5751823 6.9280524) with tilt (7.3343179e-16 -7.0980575e-08 1.3386473e-15) triclinic box = (0.074721755 0.044088775 0.1060015) to (5.9096687 3.5760747 6.9280524) with tilt (7.3343179e-16 -7.0980575e-08 1.3386473e-15) triclinic box = (0.074721755 0.044088775 0.10602796) to (5.9096687 3.5760747 6.9297819) with tilt (7.3343179e-16 -7.0980575e-08 1.3386473e-15) triclinic box = (0.074721755 0.044088775 0.10602796) to (5.9096687 3.5760747 6.9297819) with tilt (7.3361488e-16 -7.0980575e-08 1.3386473e-15) triclinic box = (0.074721755 0.044088775 0.10602796) to (5.9096687 3.5760747 6.9297819) with tilt (7.3361488e-16 -7.0998294e-08 1.3386473e-15) triclinic box = (0.074721755 0.044088775 0.10602796) to (5.9096687 3.5760747 6.9297819) with tilt (7.3361488e-16 -7.0998294e-08 1.3389814e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912319 estimated absolute RMS force accuracy = 2.5228763e-05 estimated relative force accuracy = 1.7520406e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0086223394 -4.6774711 -5575.0888 -7099.6283 -4891.3275 8.2651532e-09 -0.0042035351 -1.0362649e-09 -4.6774711 -5575.0888 -7099.6283 -4891.3275 8.2651532e-09 -0.0042035351 -1.0362649e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 3807.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074740402 0.044088775 0.10602796) to (5.9111436 3.5760747 6.9297819) with tilt (7.3361488e-16 -7.0998294e-08 1.3389814e-15) triclinic box = (0.074740402 0.044099778 0.10602796) to (5.9111436 3.5769672 6.9297819) with tilt (7.3361488e-16 -7.0998294e-08 1.3389814e-15) triclinic box = (0.074740402 0.044099778 0.10605442) to (5.9111436 3.5769672 6.9315113) with tilt (7.3361488e-16 -7.0998294e-08 1.3389814e-15) triclinic box = (0.074740402 0.044099778 0.10605442) to (5.9111436 3.5769672 6.9315113) with tilt (7.3379796e-16 -7.0998294e-08 1.3389814e-15) triclinic box = (0.074740402 0.044099778 0.10605442) to (5.9111436 3.5769672 6.9315113) with tilt (7.3379796e-16 -7.1016012e-08 1.3389814e-15) triclinic box = (0.074740402 0.044099778 0.10605442) to (5.9111436 3.5769672 6.9315113) with tilt (7.3379796e-16 -7.1016012e-08 1.3393156e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912072 estimated absolute RMS force accuracy = 2.5222398e-05 estimated relative force accuracy = 1.7515986e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.0099379982 -4.6774515 -6346.3859 -7904.575 -5754.3673 3.6182469e-09 -0.03191887 2.3344782e-09 -4.6774515 -6346.3859 -7904.575 -5754.3673 3.6182469e-09 -0.03191887 2.3344782e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07475905 0.044099778 0.10605442) to (5.9126184 3.5769672 6.9315113) with tilt (7.3379796e-16 -7.1016012e-08 1.3393156e-15) triclinic box = (0.07475905 0.044110781 0.10605442) to (5.9126184 3.5778597 6.9315113) with tilt (7.3379796e-16 -7.1016012e-08 1.3393156e-15) triclinic box = (0.07475905 0.044110781 0.10608088) to (5.9126184 3.5778597 6.9332407) with tilt (7.3379796e-16 -7.1016012e-08 1.3393156e-15) triclinic box = (0.07475905 0.044110781 0.10608088) to (5.9126184 3.5778597 6.9332407) with tilt (7.3398104e-16 -7.1016012e-08 1.3393156e-15) triclinic box = (0.07475905 0.044110781 0.10608088) to (5.9126184 3.5778597 6.9332407) with tilt (7.3398104e-16 -7.1033731e-08 1.3393156e-15) triclinic box = (0.07475905 0.044110781 0.10608088) to (5.9126184 3.5778597 6.9332407) with tilt (7.3398104e-16 -7.1033731e-08 1.3396498e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911825 estimated absolute RMS force accuracy = 2.5216037e-05 estimated relative force accuracy = 1.7511569e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.01124726 -4.67742 -7113.2757 -8708.9213 -6607.922 1.0169243e-08 -0.10336801 -8.0612476e-09 -4.67742 -7113.2757 -8708.9213 -6607.922 1.0169243e-08 -0.10336801 -8.0612476e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074777698 0.044110781 0.10608088) to (5.9140932 3.5778597 6.9332407) with tilt (7.3398104e-16 -7.1033731e-08 1.3396498e-15) triclinic box = (0.074777698 0.044121784 0.10608088) to (5.9140932 3.5787521 6.9332407) with tilt (7.3398104e-16 -7.1033731e-08 1.3396498e-15) triclinic box = (0.074777698 0.044121784 0.10610734) to (5.9140932 3.5787521 6.9349701) with tilt (7.3398104e-16 -7.1033731e-08 1.3396498e-15) triclinic box = (0.074777698 0.044121784 0.10610734) to (5.9140932 3.5787521 6.9349701) with tilt (7.3416413e-16 -7.1033731e-08 1.3396498e-15) triclinic box = (0.074777698 0.044121784 0.10610734) to (5.9140932 3.5787521 6.9349701) with tilt (7.3416413e-16 -7.1051449e-08 1.3396498e-15) triclinic box = (0.074777698 0.044121784 0.10610734) to (5.9140932 3.5787521 6.9349701) with tilt (7.3416413e-16 -7.1051449e-08 1.3399839e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911577 estimated absolute RMS force accuracy = 2.5209681e-05 estimated relative force accuracy = 1.7507155e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.012560637 -4.6774004 -7881.6967 -9511.4763 -7460.552 4.435004e-09 -0.027322929 -1.8497408e-09 -4.6774004 -7881.6967 -9511.4763 -7460.552 4.435004e-09 -0.027322929 -1.8497408e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074796346 0.044121784 0.10610734) to (5.9155681 3.5787521 6.9349701) with tilt (7.3416413e-16 -7.1051449e-08 1.3399839e-15) triclinic box = (0.074796346 0.044132787 0.10610734) to (5.9155681 3.5796446 6.9349701) with tilt (7.3416413e-16 -7.1051449e-08 1.3399839e-15) triclinic box = (0.074796346 0.044132787 0.1061338) to (5.9155681 3.5796446 6.9366995) with tilt (7.3416413e-16 -7.1051449e-08 1.3399839e-15) triclinic box = (0.074796346 0.044132787 0.1061338) to (5.9155681 3.5796446 6.9366995) with tilt (7.3434721e-16 -7.1051449e-08 1.3399839e-15) triclinic box = (0.074796346 0.044132787 0.1061338) to (5.9155681 3.5796446 6.9366995) with tilt (7.3434721e-16 -7.1069168e-08 1.3399839e-15) triclinic box = (0.074796346 0.044132787 0.1061338) to (5.9155681 3.5796446 6.9366995) with tilt (7.3434721e-16 -7.1069168e-08 1.3403181e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891133 estimated absolute RMS force accuracy = 2.520333e-05 estimated relative force accuracy = 1.7502744e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.013869709 -4.677385 -8644.371 -10310.118 -8312.1223 6.3234604e-09 -0.029169181 -1.23899e-09 -4.677385 -8644.371 -10310.118 -8312.1223 6.3234604e-09 -0.029169181 -1.23899e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074814994 0.044132787 0.1061338) to (5.9170429 3.5796446 6.9366995) with tilt (7.3434721e-16 -7.1069168e-08 1.3403181e-15) triclinic box = (0.074814994 0.04414379 0.1061338) to (5.9170429 3.580537 6.9366995) with tilt (7.3434721e-16 -7.1069168e-08 1.3403181e-15) triclinic box = (0.074814994 0.04414379 0.10616026) to (5.9170429 3.580537 6.938429) with tilt (7.3434721e-16 -7.1069168e-08 1.3403181e-15) triclinic box = (0.074814994 0.04414379 0.10616026) to (5.9170429 3.580537 6.938429) with tilt (7.3453029e-16 -7.1069168e-08 1.3403181e-15) triclinic box = (0.074814994 0.04414379 0.10616026) to (5.9170429 3.580537 6.938429) with tilt (7.3453029e-16 -7.1086887e-08 1.3403181e-15) triclinic box = (0.074814994 0.04414379 0.10616026) to (5.9170429 3.580537 6.938429) with tilt (7.3453029e-16 -7.1086887e-08 1.3406522e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911083 estimated absolute RMS force accuracy = 2.5196984e-05 estimated relative force accuracy = 1.7498337e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.015184873 -4.6773632 -9406.2857 -11106.714 -9163.0694 -3.8851968e-09 0.088644589 3.5045618e-09 -4.6773632 -9406.2857 -11106.714 -9163.0694 -3.8851968e-09 0.088644589 3.5045618e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90932 ave 90932 max 90932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90932 Ave neighs/atom = 3788.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074833641 0.04414379 0.10616026) to (5.9185178 3.580537 6.938429) with tilt (7.3453029e-16 -7.1086887e-08 1.3406522e-15) triclinic box = (0.074833641 0.044154792 0.10616026) to (5.9185178 3.5814295 6.938429) with tilt (7.3453029e-16 -7.1086887e-08 1.3406522e-15) triclinic box = (0.074833641 0.044154792 0.10618673) to (5.9185178 3.5814295 6.9401584) with tilt (7.3453029e-16 -7.1086887e-08 1.3406522e-15) triclinic box = (0.074833641 0.044154792 0.10618673) to (5.9185178 3.5814295 6.9401584) with tilt (7.3471338e-16 -7.1086887e-08 1.3406522e-15) triclinic box = (0.074833641 0.044154792 0.10618673) to (5.9185178 3.5814295 6.9401584) with tilt (7.3471338e-16 -7.1104605e-08 1.3406522e-15) triclinic box = (0.074833641 0.044154792 0.10618673) to (5.9185178 3.5814295 6.9401584) with tilt (7.3471338e-16 -7.1104605e-08 1.3409864e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910836 estimated absolute RMS force accuracy = 2.5190643e-05 estimated relative force accuracy = 1.7493933e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.016490343 -4.6773126 -10162.159 -11898.268 -10001.787 -2.7535244e-09 -0.030500732 3.0206997e-09 -4.6773126 -10162.159 -11898.268 -10001.787 -2.7535244e-09 -0.030500732 3.0206997e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074852289 0.044154792 0.10618673) to (5.9199926 3.5814295 6.9401584) with tilt (7.3471338e-16 -7.1104605e-08 1.3409864e-15) triclinic box = (0.074852289 0.044165795 0.10618673) to (5.9199926 3.5823219 6.9401584) with tilt (7.3471338e-16 -7.1104605e-08 1.3409864e-15) triclinic box = (0.074852289 0.044165795 0.10621319) to (5.9199926 3.5823219 6.9418878) with tilt (7.3471338e-16 -7.1104605e-08 1.3409864e-15) triclinic box = (0.074852289 0.044165795 0.10621319) to (5.9199926 3.5823219 6.9418878) with tilt (7.3489646e-16 -7.1104605e-08 1.3409864e-15) triclinic box = (0.074852289 0.044165795 0.10621319) to (5.9199926 3.5823219 6.9418878) with tilt (7.3489646e-16 -7.1122324e-08 1.3409864e-15) triclinic box = (0.074852289 0.044165795 0.10621319) to (5.9199926 3.5823219 6.9418878) with tilt (7.3489646e-16 -7.1122324e-08 1.3413206e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910589 estimated absolute RMS force accuracy = 2.5184306e-05 estimated relative force accuracy = 1.7489532e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.017798299 -4.6772954 -10918.121 -12688.287 -10847.135 2.1051904e-09 0.035226413 -5.9418744e-09 -4.6772954 -10918.121 -12688.287 -10847.135 2.1051904e-09 0.035226413 -5.9418744e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90764 ave 90764 max 90764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90764 Ave neighs/atom = 3781.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074870937 0.044165795 0.10621319) to (5.9214674 3.5823219 6.9418878) with tilt (7.3489646e-16 -7.1122324e-08 1.3413206e-15) triclinic box = (0.074870937 0.044176798 0.10621319) to (5.9214674 3.5832144 6.9418878) with tilt (7.3489646e-16 -7.1122324e-08 1.3413206e-15) triclinic box = (0.074870937 0.044176798 0.10623965) to (5.9214674 3.5832144 6.9436172) with tilt (7.3489646e-16 -7.1122324e-08 1.3413206e-15) triclinic box = (0.074870937 0.044176798 0.10623965) to (5.9214674 3.5832144 6.9436172) with tilt (7.3507954e-16 -7.1122324e-08 1.3413206e-15) triclinic box = (0.074870937 0.044176798 0.10623965) to (5.9214674 3.5832144 6.9436172) with tilt (7.3507954e-16 -7.1140042e-08 1.3413206e-15) triclinic box = (0.074870937 0.044176798 0.10623965) to (5.9214674 3.5832144 6.9436172) with tilt (7.3507954e-16 -7.1140042e-08 1.3416547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910342 estimated absolute RMS force accuracy = 2.5177974e-05 estimated relative force accuracy = 1.7485135e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.01911056 -4.6772702 -11672.322 -13477.972 -11687.496 -3.1238436e-10 0.11366191 -9.4785824e-10 -4.6772702 -11672.322 -13477.972 -11687.496 -3.1238436e-10 0.11366191 -9.4785824e-10 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90660 ave 90660 max 90660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90660 Ave neighs/atom = 3777.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074889585 0.044176798 0.10623965) to (5.9229423 3.5832144 6.9436172) with tilt (7.3507954e-16 -7.1140042e-08 1.3416547e-15) triclinic box = (0.074889585 0.044187801 0.10623965) to (5.9229423 3.5841069 6.9436172) with tilt (7.3507954e-16 -7.1140042e-08 1.3416547e-15) triclinic box = (0.074889585 0.044187801 0.10626611) to (5.9229423 3.5841069 6.9453466) with tilt (7.3507954e-16 -7.1140042e-08 1.3416547e-15) triclinic box = (0.074889585 0.044187801 0.10626611) to (5.9229423 3.5841069 6.9453466) with tilt (7.3526263e-16 -7.1140042e-08 1.3416547e-15) triclinic box = (0.074889585 0.044187801 0.10626611) to (5.9229423 3.5841069 6.9453466) with tilt (7.3526263e-16 -7.1157761e-08 1.3416547e-15) triclinic box = (0.074889585 0.044187801 0.10626611) to (5.9229423 3.5841069 6.9453466) with tilt (7.3526263e-16 -7.1157761e-08 1.3419889e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910095 estimated absolute RMS force accuracy = 2.5171646e-05 estimated relative force accuracy = 1.7480741e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.020415309 -4.6772226 -12419.615 -14261.116 -12520.302 -1.8286475e-09 0.017607721 7.1961914e-10 -4.6772226 -12419.615 -14261.116 -12520.302 -1.8286475e-09 0.017607721 7.1961914e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90556 ave 90556 max 90556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90556 Ave neighs/atom = 3773.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074908233 0.044187801 0.10626611) to (5.9244171 3.5841069 6.9453466) with tilt (7.3526263e-16 -7.1157761e-08 1.3419889e-15) triclinic box = (0.074908233 0.044198804 0.10626611) to (5.9244171 3.5849993 6.9453466) with tilt (7.3526263e-16 -7.1157761e-08 1.3419889e-15) triclinic box = (0.074908233 0.044198804 0.10629257) to (5.9244171 3.5849993 6.9470761) with tilt (7.3526263e-16 -7.1157761e-08 1.3419889e-15) triclinic box = (0.074908233 0.044198804 0.10629257) to (5.9244171 3.5849993 6.9470761) with tilt (7.3544571e-16 -7.1157761e-08 1.3419889e-15) triclinic box = (0.074908233 0.044198804 0.10629257) to (5.9244171 3.5849993 6.9470761) with tilt (7.3544571e-16 -7.1175479e-08 1.3419889e-15) triclinic box = (0.074908233 0.044198804 0.10629257) to (5.9244171 3.5849993 6.9470761) with tilt (7.3544571e-16 -7.1175479e-08 1.342323e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909848 estimated absolute RMS force accuracy = 2.5165324e-05 estimated relative force accuracy = 1.747635e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.02172271 -4.677182 -13169.999 -15042.201 -13350.127 3.6511749e-09 0.11417295 -1.1912209e-10 -4.677182 -13169.999 -15042.201 -13350.127 3.6511749e-09 0.11417295 -1.1912209e-10 Loop time of 3.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07492688 0.044198804 0.10629257) to (5.9258919 3.5849993 6.9470761) with tilt (7.3544571e-16 -7.1175479e-08 1.342323e-15) triclinic box = (0.07492688 0.044209807 0.10629257) to (5.9258919 3.5858918 6.9470761) with tilt (7.3544571e-16 -7.1175479e-08 1.342323e-15) triclinic box = (0.07492688 0.044209807 0.10631903) to (5.9258919 3.5858918 6.9488055) with tilt (7.3544571e-16 -7.1175479e-08 1.342323e-15) triclinic box = (0.07492688 0.044209807 0.10631903) to (5.9258919 3.5858918 6.9488055) with tilt (7.3562879e-16 -7.1175479e-08 1.342323e-15) triclinic box = (0.07492688 0.044209807 0.10631903) to (5.9258919 3.5858918 6.9488055) with tilt (7.3562879e-16 -7.1193198e-08 1.342323e-15) triclinic box = (0.07492688 0.044209807 0.10631903) to (5.9258919 3.5858918 6.9488055) with tilt (7.3562879e-16 -7.1193198e-08 1.3426572e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909601 estimated absolute RMS force accuracy = 2.5159006e-05 estimated relative force accuracy = 1.7471962e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.023027683 -4.6771568 -13912.888 -15825.369 -14185.873 -5.2457084e-09 -0.23568109 -5.221944e-09 -4.6771568 -13912.888 -15825.369 -14185.873 -5.2457084e-09 -0.23568109 -5.221944e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074945528 0.044209807 0.10631903) to (5.9273668 3.5858918 6.9488055) with tilt (7.3562879e-16 -7.1193198e-08 1.3426572e-15) triclinic box = (0.074945528 0.04422081 0.10631903) to (5.9273668 3.5867842 6.9488055) with tilt (7.3562879e-16 -7.1193198e-08 1.3426572e-15) triclinic box = (0.074945528 0.04422081 0.10634549) to (5.9273668 3.5867842 6.9505349) with tilt (7.3562879e-16 -7.1193198e-08 1.3426572e-15) triclinic box = (0.074945528 0.04422081 0.10634549) to (5.9273668 3.5867842 6.9505349) with tilt (7.3581188e-16 -7.1193198e-08 1.3426572e-15) triclinic box = (0.074945528 0.04422081 0.10634549) to (5.9273668 3.5867842 6.9505349) with tilt (7.3581188e-16 -7.1210917e-08 1.3426572e-15) triclinic box = (0.074945528 0.04422081 0.10634549) to (5.9273668 3.5867842 6.9505349) with tilt (7.3581188e-16 -7.1210917e-08 1.3429914e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909354 estimated absolute RMS force accuracy = 2.5152692e-05 estimated relative force accuracy = 1.7467578e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.024334779 -4.6771089 -14655.58 -16598.445 -15009.809 -4.0068455e-09 0.015484153 -1.8425867e-09 -4.6771089 -14655.58 -16598.445 -15009.809 -4.0068455e-09 0.015484153 -1.8425867e-09 Loop time of 4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074964176 0.04422081 0.10634549) to (5.9288416 3.5867842 6.9505349) with tilt (7.3581188e-16 -7.1210917e-08 1.3429914e-15) triclinic box = (0.074964176 0.044231813 0.10634549) to (5.9288416 3.5876767 6.9505349) with tilt (7.3581188e-16 -7.1210917e-08 1.3429914e-15) triclinic box = (0.074964176 0.044231813 0.10637195) to (5.9288416 3.5876767 6.9522643) with tilt (7.3581188e-16 -7.1210917e-08 1.3429914e-15) triclinic box = (0.074964176 0.044231813 0.10637195) to (5.9288416 3.5876767 6.9522643) with tilt (7.3599496e-16 -7.1210917e-08 1.3429914e-15) triclinic box = (0.074964176 0.044231813 0.10637195) to (5.9288416 3.5876767 6.9522643) with tilt (7.3599496e-16 -7.1228635e-08 1.3429914e-15) triclinic box = (0.074964176 0.044231813 0.10637195) to (5.9288416 3.5876767 6.9522643) with tilt (7.3599496e-16 -7.1228635e-08 1.3433255e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909108 estimated absolute RMS force accuracy = 2.5146384e-05 estimated relative force accuracy = 1.7463197e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 793 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 793 0.025639115 -4.6770565 -15393.473 -17370.053 -15828.441 3.1361068e-10 0.040537089 4.6534994e-09 -4.6770565 -15393.473 -17370.053 -15828.441 3.1361068e-10 0.040537089 4.6534994e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 82.485947544078698002 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07459122 0.044231813 0.10637195) to (5.8993449 3.5876767 6.9522643) with tilt (7.3599496e-16 -7.1228635e-08 1.3433255e-15) triclinic box = (0.07459122 0.044011754 0.10637195) to (5.8993449 3.5698275 6.9522643) with tilt (7.3599496e-16 -7.1228635e-08 1.3433255e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3599496e-16 -7.1228635e-08 1.3433255e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.1228635e-08 1.3433255e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3433255e-15) triclinic box = (0.07459122 0.044011754 0.10584274) to (5.8993449 3.5698275 6.9176759) with tilt (7.3233329e-16 -7.0874264e-08 1.3366423e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914053 estimated absolute RMS force accuracy = 2.5273452e-05 estimated relative force accuracy = 1.7551441e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 793 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 793 0 -4.6775236 -92.149569 -1363.7581 1208.4499 9.2433491e-10 0.068642848 -8.641553e-09 -4.6775236 -92.149569 -1363.7581 1208.4499 9.2433491e-10 0.068642848 -8.641553e-09 795 0 -4.6775238 -92.274786 -1358.7031 1204.7367 -1.0617661e-08 0.038971957 -1.1906776e-09 -4.6775238 -92.274786 -1358.7031 1204.7367 -1.0617661e-08 0.038971957 -1.1906776e-09 Loop time of 0.0467156 on 1 procs for 2 steps with 24 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 = -4.67752360635121 -4.6775237508219 -4.6775237508219 Force two-norm initial, final = 0.15930285 0.15875873 Force max component initial, final = 0.11907708 0.118636 Final line search alpha, max atom move = 6.5852693e-06 7.8125e-07 Iterations, force evaluations = 2 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041963 | 0.041963 | 0.041963 | 0.0 | 89.83 Bond | 6.671e-06 | 6.671e-06 | 6.671e-06 | 0.0 | 0.01 Kspace | 6.7498e-05 | 6.7498e-05 | 6.7498e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020591 | 0.0020591 | 0.0020591 | 0.0 | 4.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.006e-06 | 3.006e-06 | 3.006e-06 | 0.0 | 0.01 Other | | 0.002616 | | | 5.60 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 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) = 0.18914053 estimated absolute RMS force accuracy = 2.5273457e-05 estimated relative force accuracy = 1.7551445e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 795 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) = 20.64 | 20.64 | 20.64 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 795 0.0032958847 -4.6775238 -92.278601 -1358.7031 1204.7159 2.6268073e-09 0.038974852 -2.4346792e-10 -4.6775238 -92.278601 -1358.7031 1204.7159 2.6268073e-09 0.038974852 -2.4346792e-10 808 0.0033135769 -4.6775225 -92.847247 -1362.9409 1205.6288 -4.278989e-09 0.066427562 -2.0172298e-09 -4.6775225 -92.847247 -1362.9409 1205.6288 -4.278989e-09 0.066427562 -2.0172298e-09 Loop time of 0.0434556 on 1 procs for 13 steps with 24 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 = -4.67752375081759 -4.6775221583469 -4.67752246960036 Force two-norm initial, final = 0.0099997845 0.0099232918 Force max component initial, final = 0.0032958847 0.0033135769 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041123 | 0.041123 | 0.041123 | 0.0 | 94.63 Bond | 4.589e-06 | 4.589e-06 | 4.589e-06 | 0.0 | 0.01 Kspace | 6.5863e-05 | 6.5863e-05 | 6.5863e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020867 | 0.0020867 | 0.0020867 | 0.0 | 4.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001757 | | | 0.40 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (0.074218876 0.044017263 0.10583331) to (5.8698475 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074218876 0.043797177 0.10583331) to (5.8698475 3.5519729 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074218876 0.043797177 0.10530414) to (5.8698475 3.5519729 6.8830969) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074218876 0.043797177 0.10530414) to (5.8698475 3.5519729 6.8830969) with tilt (7.4895181e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074218876 0.043797177 0.10530414) to (5.8698475 3.5519729 6.8830969) with tilt (7.4895181e-16 -6.9740353e-08 1.3005062e-15) triclinic box = (0.074218876 0.043797177 0.10530414) to (5.8698475 3.5519729 6.8830969) with tilt (7.4895181e-16 -6.9740353e-08 1.2940037e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919021 estimated absolute RMS force accuracy = 2.5402438e-05 estimated relative force accuracy = 1.7641017e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.02706103 -4.6770785 16349.238 15823.151 19494.08 -9.1964786e-09 0.1104449 4.0677918e-09 -4.6770785 16349.238 15823.151 19494.08 -9.1964786e-09 0.1104449 4.0677918e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074237524 0.043797177 0.10530414) to (5.8713224 3.5519729 6.8830969) with tilt (7.4895181e-16 -6.9740353e-08 1.2940037e-15) triclinic box = (0.074237524 0.043808181 0.10530414) to (5.8713224 3.5528654 6.8830969) with tilt (7.4895181e-16 -6.9740353e-08 1.2940037e-15) triclinic box = (0.074237524 0.043808181 0.1053306) to (5.8713224 3.5528654 6.8848264) with tilt (7.4895181e-16 -6.9740353e-08 1.2940037e-15) triclinic box = (0.074237524 0.043808181 0.1053306) to (5.8713224 3.5528654 6.8848264) with tilt (7.4913999e-16 -6.9740353e-08 1.2940037e-15) triclinic box = (0.074237524 0.043808181 0.1053306) to (5.8713224 3.5528654 6.8848264) with tilt (7.4913999e-16 -6.9757876e-08 1.2940037e-15) triclinic box = (0.074237524 0.043808181 0.1053306) to (5.8713224 3.5528654 6.8848264) with tilt (7.4913999e-16 -6.9757876e-08 1.2943288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918772 estimated absolute RMS force accuracy = 2.5395943e-05 estimated relative force accuracy = 1.7636506e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.025727054 -4.6771029 15501.294 14939.53 18549.336 -1.3326436e-10 0.03392731 3.4037308e-09 -4.6771029 15501.294 14939.53 18549.336 -1.3326436e-10 0.03392731 3.4037308e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074256172 0.043808181 0.1053306) to (5.8727972 3.5528654 6.8848264) with tilt (7.4913999e-16 -6.9757876e-08 1.2943288e-15) triclinic box = (0.074256172 0.043819186 0.1053306) to (5.8727972 3.5537578 6.8848264) with tilt (7.4913999e-16 -6.9757876e-08 1.2943288e-15) triclinic box = (0.074256172 0.043819186 0.10535706) to (5.8727972 3.5537578 6.8865558) with tilt (7.4913999e-16 -6.9757876e-08 1.2943288e-15) triclinic box = (0.074256172 0.043819186 0.10535706) to (5.8727972 3.5537578 6.8865558) with tilt (7.4932817e-16 -6.9757876e-08 1.2943288e-15) triclinic box = (0.074256172 0.043819186 0.10535706) to (5.8727972 3.5537578 6.8865558) with tilt (7.4932817e-16 -6.9775399e-08 1.2943288e-15) triclinic box = (0.074256172 0.043819186 0.10535706) to (5.8727972 3.5537578 6.8865558) with tilt (7.4932817e-16 -6.9775399e-08 1.2946539e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918523 estimated absolute RMS force accuracy = 2.5389453e-05 estimated relative force accuracy = 1.7631999e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.02439279 -4.6771691 14650.082 14049.982 17605.966 3.4306304e-10 -0.062810056 -1.4704828e-09 -4.6771691 14650.082 14049.982 17605.966 3.4306304e-10 -0.062810056 -1.4704828e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07427482 0.043819186 0.10535706) to (5.8742721 3.5537578 6.8865558) with tilt (7.4932817e-16 -6.9775399e-08 1.2946539e-15) triclinic box = (0.07427482 0.04383019 0.10535706) to (5.8742721 3.5546503 6.8865558) with tilt (7.4932817e-16 -6.9775399e-08 1.2946539e-15) triclinic box = (0.07427482 0.04383019 0.10538351) to (5.8742721 3.5546503 6.8882852) with tilt (7.4932817e-16 -6.9775399e-08 1.2946539e-15) triclinic box = (0.07427482 0.04383019 0.10538351) to (5.8742721 3.5546503 6.8882852) with tilt (7.4951635e-16 -6.9775399e-08 1.2946539e-15) triclinic box = (0.07427482 0.04383019 0.10538351) to (5.8742721 3.5546503 6.8882852) with tilt (7.4951635e-16 -6.9792922e-08 1.2946539e-15) triclinic box = (0.07427482 0.04383019 0.10538351) to (5.8742721 3.5546503 6.8882852) with tilt (7.4951635e-16 -6.9792922e-08 1.2949791e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918274 estimated absolute RMS force accuracy = 2.5382968e-05 estimated relative force accuracy = 1.7627495e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.02307416 -4.6772123 13806.365 13167.547 16668.297 9.1948099e-10 0.011883425 -2.0934685e-09 -4.6772123 13806.365 13167.547 16668.297 9.1948099e-10 0.011883425 -2.0934685e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074293468 0.04383019 0.10538351) to (5.8757469 3.5546503 6.8882852) with tilt (7.4951635e-16 -6.9792922e-08 1.2949791e-15) triclinic box = (0.074293468 0.043841194 0.10538351) to (5.8757469 3.5555428 6.8882852) with tilt (7.4951635e-16 -6.9792922e-08 1.2949791e-15) triclinic box = (0.074293468 0.043841194 0.10540997) to (5.8757469 3.5555428 6.8900146) with tilt (7.4951635e-16 -6.9792922e-08 1.2949791e-15) triclinic box = (0.074293468 0.043841194 0.10540997) to (5.8757469 3.5555428 6.8900146) with tilt (7.4970453e-16 -6.9792922e-08 1.2949791e-15) triclinic box = (0.074293468 0.043841194 0.10540997) to (5.8757469 3.5555428 6.8900146) with tilt (7.4970453e-16 -6.9810444e-08 1.2949791e-15) triclinic box = (0.074293468 0.043841194 0.10540997) to (5.8757469 3.5555428 6.8900146) with tilt (7.4970453e-16 -6.9810444e-08 1.2953042e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918026 estimated absolute RMS force accuracy = 2.5376487e-05 estimated relative force accuracy = 1.7622995e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.021739274 -4.6772276 12967.439 12291.109 15735.358 -6.3637639e-09 -0.049657954 -2.0939065e-09 -4.6772276 12967.439 12291.109 15735.358 -6.3637639e-09 -0.049657954 -2.0939065e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074312116 0.043841194 0.10540997) to (5.8772217 3.5555428 6.8900146) with tilt (7.4970453e-16 -6.9810444e-08 1.2953042e-15) triclinic box = (0.074312116 0.043852199 0.10540997) to (5.8772217 3.5564352 6.8900146) with tilt (7.4970453e-16 -6.9810444e-08 1.2953042e-15) triclinic box = (0.074312116 0.043852199 0.10543643) to (5.8772217 3.5564352 6.891744) with tilt (7.4970453e-16 -6.9810444e-08 1.2953042e-15) triclinic box = (0.074312116 0.043852199 0.10543643) to (5.8772217 3.5564352 6.891744) with tilt (7.4989271e-16 -6.9810444e-08 1.2953042e-15) triclinic box = (0.074312116 0.043852199 0.10543643) to (5.8772217 3.5564352 6.891744) with tilt (7.4989271e-16 -6.9827967e-08 1.2953042e-15) triclinic box = (0.074312116 0.043852199 0.10543643) to (5.8772217 3.5564352 6.891744) with tilt (7.4989271e-16 -6.9827967e-08 1.2956293e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917777 estimated absolute RMS force accuracy = 2.5370012e-05 estimated relative force accuracy = 1.7618498e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.020409221 -4.6772756 12128.018 11414.915 14802.913 1.951638e-09 0.030956344 -3.609287e-09 -4.6772756 12128.018 11414.915 14802.913 1.951638e-09 0.030956344 -3.609287e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074330764 0.043852199 0.10543643) to (5.8786966 3.5564352 6.891744) with tilt (7.4989271e-16 -6.9827967e-08 1.2956293e-15) triclinic box = (0.074330764 0.043863203 0.10543643) to (5.8786966 3.5573277 6.891744) with tilt (7.4989271e-16 -6.9827967e-08 1.2956293e-15) triclinic box = (0.074330764 0.043863203 0.10546289) to (5.8786966 3.5573277 6.8934735) with tilt (7.4989271e-16 -6.9827967e-08 1.2956293e-15) triclinic box = (0.074330764 0.043863203 0.10546289) to (5.8786966 3.5573277 6.8934735) with tilt (7.5008089e-16 -6.9827967e-08 1.2956293e-15) triclinic box = (0.074330764 0.043863203 0.10546289) to (5.8786966 3.5573277 6.8934735) with tilt (7.5008089e-16 -6.984549e-08 1.2956293e-15) triclinic box = (0.074330764 0.043863203 0.10546289) to (5.8786966 3.5573277 6.8934735) with tilt (7.5008089e-16 -6.984549e-08 1.2959544e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917528 estimated absolute RMS force accuracy = 2.5363541e-05 estimated relative force accuracy = 1.7614004e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.019083883 -4.6773204 11292.104 10539.121 13870.349 1.0466159e-08 0.085510708 -3.2963106e-09 -4.6773204 11292.104 10539.121 13870.349 1.0466159e-08 0.085510708 -3.2963106e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074349412 0.043863203 0.10546289) to (5.8801714 3.5573277 6.8934735) with tilt (7.5008089e-16 -6.984549e-08 1.2959544e-15) triclinic box = (0.074349412 0.043874207 0.10546289) to (5.8801714 3.5582201 6.8934735) with tilt (7.5008089e-16 -6.984549e-08 1.2959544e-15) triclinic box = (0.074349412 0.043874207 0.10548935) to (5.8801714 3.5582201 6.8952029) with tilt (7.5008089e-16 -6.984549e-08 1.2959544e-15) triclinic box = (0.074349412 0.043874207 0.10548935) to (5.8801714 3.5582201 6.8952029) with tilt (7.5026907e-16 -6.984549e-08 1.2959544e-15) triclinic box = (0.074349412 0.043874207 0.10548935) to (5.8801714 3.5582201 6.8952029) with tilt (7.5026907e-16 -6.9863012e-08 1.2959544e-15) triclinic box = (0.074349412 0.043874207 0.10548935) to (5.8801714 3.5582201 6.8952029) with tilt (7.5026907e-16 -6.9863012e-08 1.2962796e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891728 estimated absolute RMS force accuracy = 2.5357075e-05 estimated relative force accuracy = 1.7609514e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.017759175 -4.6773306 10461.494 9672.7994 12949.747 7.3903992e-09 0.014642855 1.9957969e-10 -4.6773306 10461.494 9672.7994 12949.747 7.3903992e-09 0.014642855 1.9957969e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92636 ave 92636 max 92636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92636 Ave neighs/atom = 3859.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074368059 0.043874207 0.10548935) to (5.8816462 3.5582201 6.8952029) with tilt (7.5026907e-16 -6.9863012e-08 1.2962796e-15) triclinic box = (0.074368059 0.043885212 0.10548935) to (5.8816462 3.5591126 6.8952029) with tilt (7.5026907e-16 -6.9863012e-08 1.2962796e-15) triclinic box = (0.074368059 0.043885212 0.10551581) to (5.8816462 3.5591126 6.8969323) with tilt (7.5026907e-16 -6.9863012e-08 1.2962796e-15) triclinic box = (0.074368059 0.043885212 0.10551581) to (5.8816462 3.5591126 6.8969323) with tilt (7.5045724e-16 -6.9863012e-08 1.2962796e-15) triclinic box = (0.074368059 0.043885212 0.10551581) to (5.8816462 3.5591126 6.8969323) with tilt (7.5045724e-16 -6.9880535e-08 1.2962796e-15) triclinic box = (0.074368059 0.043885212 0.10551581) to (5.8816462 3.5591126 6.8969323) with tilt (7.5045724e-16 -6.9880535e-08 1.2966047e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917031 estimated absolute RMS force accuracy = 2.5350614e-05 estimated relative force accuracy = 1.7605027e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.016515054 -4.6773714 9630.0928 8805.3506 12024.704 -5.6060206e-09 0.18778627 1.8833689e-09 -4.6773714 9630.0928 8805.3506 12024.704 -5.6060206e-09 0.18778627 1.8833689e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074386707 0.043885212 0.10551581) to (5.8831211 3.5591126 6.8969323) with tilt (7.5045724e-16 -6.9880535e-08 1.2966047e-15) triclinic box = (0.074386707 0.043896216 0.10551581) to (5.8831211 3.560005 6.8969323) with tilt (7.5045724e-16 -6.9880535e-08 1.2966047e-15) triclinic box = (0.074386707 0.043896216 0.10554226) to (5.8831211 3.560005 6.8986617) with tilt (7.5045724e-16 -6.9880535e-08 1.2966047e-15) triclinic box = (0.074386707 0.043896216 0.10554226) to (5.8831211 3.560005 6.8986617) with tilt (7.5064542e-16 -6.9880535e-08 1.2966047e-15) triclinic box = (0.074386707 0.043896216 0.10554226) to (5.8831211 3.560005 6.8986617) with tilt (7.5064542e-16 -6.9898058e-08 1.2966047e-15) triclinic box = (0.074386707 0.043896216 0.10554226) to (5.8831211 3.560005 6.8986617) with tilt (7.5064542e-16 -6.9898058e-08 1.2969298e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916783 estimated absolute RMS force accuracy = 2.5344158e-05 estimated relative force accuracy = 1.7600544e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.015429184 -4.6773902 8804.3828 7942.0314 11104.346 1.3341507e-08 0.14462944 -4.5120438e-09 -4.6773902 8804.3828 7942.0314 11104.346 1.3341507e-08 0.14462944 -4.5120438e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074405355 0.043896216 0.10554226) to (5.8845959 3.560005 6.8986617) with tilt (7.5064542e-16 -6.9898058e-08 1.2969298e-15) triclinic box = (0.074405355 0.04390722 0.10554226) to (5.8845959 3.5608975 6.8986617) with tilt (7.5064542e-16 -6.9898058e-08 1.2969298e-15) triclinic box = (0.074405355 0.04390722 0.10556872) to (5.8845959 3.5608975 6.9003911) with tilt (7.5064542e-16 -6.9898058e-08 1.2969298e-15) triclinic box = (0.074405355 0.04390722 0.10556872) to (5.8845959 3.5608975 6.9003911) with tilt (7.508336e-16 -6.9898058e-08 1.2969298e-15) triclinic box = (0.074405355 0.04390722 0.10556872) to (5.8845959 3.5608975 6.9003911) with tilt (7.508336e-16 -6.991558e-08 1.2969298e-15) triclinic box = (0.074405355 0.04390722 0.10556872) to (5.8845959 3.5608975 6.9003911) with tilt (7.508336e-16 -6.991558e-08 1.2972549e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916534 estimated absolute RMS force accuracy = 2.5337706e-05 estimated relative force accuracy = 1.7596063e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.014322033 -4.677428 7979.9426 7078.3916 10189.412 -1.4924826e-09 -0.0088147445 9.3150869e-10 -4.677428 7979.9426 7078.3916 10189.412 -1.4924826e-09 -0.0088147445 9.3150869e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92392 ave 92392 max 92392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92392 Ave neighs/atom = 3849.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074424003 0.04390722 0.10556872) to (5.8860707 3.5608975 6.9003911) with tilt (7.508336e-16 -6.991558e-08 1.2972549e-15) triclinic box = (0.074424003 0.043918225 0.10556872) to (5.8860707 3.5617899 6.9003911) with tilt (7.508336e-16 -6.991558e-08 1.2972549e-15) triclinic box = (0.074424003 0.043918225 0.10559518) to (5.8860707 3.5617899 6.9021206) with tilt (7.508336e-16 -6.991558e-08 1.2972549e-15) triclinic box = (0.074424003 0.043918225 0.10559518) to (5.8860707 3.5617899 6.9021206) with tilt (7.5102178e-16 -6.991558e-08 1.2972549e-15) triclinic box = (0.074424003 0.043918225 0.10559518) to (5.8860707 3.5617899 6.9021206) with tilt (7.5102178e-16 -6.9933103e-08 1.2972549e-15) triclinic box = (0.074424003 0.043918225 0.10559518) to (5.8860707 3.5617899 6.9021206) with tilt (7.5102178e-16 -6.9933103e-08 1.2975801e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916286 estimated absolute RMS force accuracy = 2.533126e-05 estimated relative force accuracy = 1.7591586e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.013194872 -4.6774315 7162.4342 6222.7499 9278.6499 1.7730157e-09 -0.043291168 -3.9443797e-10 -4.6774315 7162.4342 6222.7499 9278.6499 1.7730157e-09 -0.043291168 -3.9443797e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074442651 0.043918225 0.10559518) to (5.8875456 3.5617899 6.9021206) with tilt (7.5102178e-16 -6.9933103e-08 1.2975801e-15) triclinic box = (0.074442651 0.043929229 0.10559518) to (5.8875456 3.5626824 6.9021206) with tilt (7.5102178e-16 -6.9933103e-08 1.2975801e-15) triclinic box = (0.074442651 0.043929229 0.10562164) to (5.8875456 3.5626824 6.90385) with tilt (7.5102178e-16 -6.9933103e-08 1.2975801e-15) triclinic box = (0.074442651 0.043929229 0.10562164) to (5.8875456 3.5626824 6.90385) with tilt (7.5120996e-16 -6.9933103e-08 1.2975801e-15) triclinic box = (0.074442651 0.043929229 0.10562164) to (5.8875456 3.5626824 6.90385) with tilt (7.5120996e-16 -6.9950626e-08 1.2975801e-15) triclinic box = (0.074442651 0.043929229 0.10562164) to (5.8875456 3.5626824 6.90385) with tilt (7.5120996e-16 -6.9950626e-08 1.2979052e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916037 estimated absolute RMS force accuracy = 2.5324818e-05 estimated relative force accuracy = 1.7587113e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.012118237 -4.677447 6343.8029 5369.3042 8368.8363 -2.4339686e-10 0.10057198 3.0768351e-09 -4.677447 6343.8029 5369.3042 8368.8363 -2.4339686e-10 0.10057198 3.0768351e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074461299 0.043929229 0.10562164) to (5.8890204 3.5626824 6.90385) with tilt (7.5120996e-16 -6.9950626e-08 1.2979052e-15) triclinic box = (0.074461299 0.043940233 0.10562164) to (5.8890204 3.5635748 6.90385) with tilt (7.5120996e-16 -6.9950626e-08 1.2979052e-15) triclinic box = (0.074461299 0.043940233 0.1056481) to (5.8890204 3.5635748 6.9055794) with tilt (7.5120996e-16 -6.9950626e-08 1.2979052e-15) triclinic box = (0.074461299 0.043940233 0.1056481) to (5.8890204 3.5635748 6.9055794) with tilt (7.5139814e-16 -6.9950626e-08 1.2979052e-15) triclinic box = (0.074461299 0.043940233 0.1056481) to (5.8890204 3.5635748 6.9055794) with tilt (7.5139814e-16 -6.9968149e-08 1.2979052e-15) triclinic box = (0.074461299 0.043940233 0.1056481) to (5.8890204 3.5635748 6.9055794) with tilt (7.5139814e-16 -6.9968149e-08 1.2982303e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915789 estimated absolute RMS force accuracy = 2.5318381e-05 estimated relative force accuracy = 1.7582643e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.01102736 -4.6774899 5527.5533 4514.6643 7460.8875 -6.2612638e-09 -0.016298174 -3.947816e-09 -4.6774899 5527.5533 4514.6643 7460.8875 -6.2612638e-09 -0.016298174 -3.947816e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074479947 0.043940233 0.1056481) to (5.8904953 3.5635748 6.9055794) with tilt (7.5139814e-16 -6.9968149e-08 1.2982303e-15) triclinic box = (0.074479947 0.043951237 0.1056481) to (5.8904953 3.5644673 6.9055794) with tilt (7.5139814e-16 -6.9968149e-08 1.2982303e-15) triclinic box = (0.074479947 0.043951237 0.10567456) to (5.8904953 3.5644673 6.9073088) with tilt (7.5139814e-16 -6.9968149e-08 1.2982303e-15) triclinic box = (0.074479947 0.043951237 0.10567456) to (5.8904953 3.5644673 6.9073088) with tilt (7.5158632e-16 -6.9968149e-08 1.2982303e-15) triclinic box = (0.074479947 0.043951237 0.10567456) to (5.8904953 3.5644673 6.9073088) with tilt (7.5158632e-16 -6.9985671e-08 1.2982303e-15) triclinic box = (0.074479947 0.043951237 0.10567456) to (5.8904953 3.5644673 6.9073088) with tilt (7.5158632e-16 -6.9985671e-08 1.2985554e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915541 estimated absolute RMS force accuracy = 2.5311949e-05 estimated relative force accuracy = 1.7578176e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0098923842 -4.6774744 4719.2972 3669.953 6560.41 7.6091078e-09 -0.045794281 -4.6035666e-09 -4.6774744 4719.2972 3669.953 6560.41 7.6091078e-09 -0.045794281 -4.6035666e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92248 ave 92248 max 92248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92248 Ave neighs/atom = 3843.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074498595 0.043951237 0.10567456) to (5.8919701 3.5644673 6.9073088) with tilt (7.5158632e-16 -6.9985671e-08 1.2985554e-15) triclinic box = (0.074498595 0.043962242 0.10567456) to (5.8919701 3.5653598 6.9073088) with tilt (7.5158632e-16 -6.9985671e-08 1.2985554e-15) triclinic box = (0.074498595 0.043962242 0.10570101) to (5.8919701 3.5653598 6.9090383) with tilt (7.5158632e-16 -6.9985671e-08 1.2985554e-15) triclinic box = (0.074498595 0.043962242 0.10570101) to (5.8919701 3.5653598 6.9090383) with tilt (7.517745e-16 -6.9985671e-08 1.2985554e-15) triclinic box = (0.074498595 0.043962242 0.10570101) to (5.8919701 3.5653598 6.9090383) with tilt (7.517745e-16 -7.0003194e-08 1.2985554e-15) triclinic box = (0.074498595 0.043962242 0.10570101) to (5.8919701 3.5653598 6.9090383) with tilt (7.517745e-16 -7.0003194e-08 1.2988806e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915293 estimated absolute RMS force accuracy = 2.5305522e-05 estimated relative force accuracy = 1.7573712e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0088113671 -4.6774834 3910.5141 2824.5477 5660.7148 -3.5095468e-09 -0.18196755 -3.6503359e-09 -4.6774834 3910.5141 2824.5477 5660.7148 -3.5095468e-09 -0.18196755 -3.6503359e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074517243 0.043962242 0.10570101) to (5.8934449 3.5653598 6.9090383) with tilt (7.517745e-16 -7.0003194e-08 1.2988806e-15) triclinic box = (0.074517243 0.043973246 0.10570101) to (5.8934449 3.5662522 6.9090383) with tilt (7.517745e-16 -7.0003194e-08 1.2988806e-15) triclinic box = (0.074517243 0.043973246 0.10572747) to (5.8934449 3.5662522 6.9107677) with tilt (7.517745e-16 -7.0003194e-08 1.2988806e-15) triclinic box = (0.074517243 0.043973246 0.10572747) to (5.8934449 3.5662522 6.9107677) with tilt (7.5196268e-16 -7.0003194e-08 1.2988806e-15) triclinic box = (0.074517243 0.043973246 0.10572747) to (5.8934449 3.5662522 6.9107677) with tilt (7.5196268e-16 -7.0020717e-08 1.2988806e-15) triclinic box = (0.074517243 0.043973246 0.10572747) to (5.8934449 3.5662522 6.9107677) with tilt (7.5196268e-16 -7.0020717e-08 1.2992057e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915045 estimated absolute RMS force accuracy = 2.5299099e-05 estimated relative force accuracy = 1.7569252e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0077309704 -4.6775221 3102.5399 1977.5947 4759.1041 -6.6401069e-10 0.10957834 4.2160214e-09 -4.6775221 3102.5399 1977.5947 4759.1041 -6.6401069e-10 0.10957834 4.2160214e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074535891 0.043973246 0.10572747) to (5.8949198 3.5662522 6.9107677) with tilt (7.5196268e-16 -7.0020717e-08 1.2992057e-15) triclinic box = (0.074535891 0.04398425 0.10572747) to (5.8949198 3.5671447 6.9107677) with tilt (7.5196268e-16 -7.0020717e-08 1.2992057e-15) triclinic box = (0.074535891 0.04398425 0.10575393) to (5.8949198 3.5671447 6.9124971) with tilt (7.5196268e-16 -7.0020717e-08 1.2992057e-15) triclinic box = (0.074535891 0.04398425 0.10575393) to (5.8949198 3.5671447 6.9124971) with tilt (7.5215085e-16 -7.0020717e-08 1.2992057e-15) triclinic box = (0.074535891 0.04398425 0.10575393) to (5.8949198 3.5671447 6.9124971) with tilt (7.5215085e-16 -7.0038239e-08 1.2992057e-15) triclinic box = (0.074535891 0.04398425 0.10575393) to (5.8949198 3.5671447 6.9124971) with tilt (7.5215085e-16 -7.0038239e-08 1.2995308e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914797 estimated absolute RMS force accuracy = 2.5292682e-05 estimated relative force accuracy = 1.7564795e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.006604535 -4.6775146 2299.8308 1139.4894 3866.8283 -7.1006513e-09 -0.017236561 -6.0183874e-09 -4.6775146 2299.8308 1139.4894 3866.8283 -7.1006513e-09 -0.017236561 -6.0183874e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074554539 0.04398425 0.10575393) to (5.8963946 3.5671447 6.9124971) with tilt (7.5215085e-16 -7.0038239e-08 1.2995308e-15) triclinic box = (0.074554539 0.043995255 0.10575393) to (5.8963946 3.5680371 6.9124971) with tilt (7.5215085e-16 -7.0038239e-08 1.2995308e-15) triclinic box = (0.074554539 0.043995255 0.10578039) to (5.8963946 3.5680371 6.9142265) with tilt (7.5215085e-16 -7.0038239e-08 1.2995308e-15) triclinic box = (0.074554539 0.043995255 0.10578039) to (5.8963946 3.5680371 6.9142265) with tilt (7.5233903e-16 -7.0038239e-08 1.2995308e-15) triclinic box = (0.074554539 0.043995255 0.10578039) to (5.8963946 3.5680371 6.9142265) with tilt (7.5233903e-16 -7.0055762e-08 1.2995308e-15) triclinic box = (0.074554539 0.043995255 0.10578039) to (5.8963946 3.5680371 6.9142265) with tilt (7.5233903e-16 -7.0055762e-08 1.299856e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914549 estimated absolute RMS force accuracy = 2.5286269e-05 estimated relative force accuracy = 1.7560342e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0055171953 -4.6775128 1499.7558 304.56177 2980.8564 -9.7875067e-09 0.012106657 -5.0331574e-10 -4.6775128 1499.7558 304.56177 2980.8564 -9.7875067e-09 0.012106657 -5.0331574e-10 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074573187 0.043995255 0.10578039) to (5.8978694 3.5680371 6.9142265) with tilt (7.5233903e-16 -7.0055762e-08 1.299856e-15) triclinic box = (0.074573187 0.044006259 0.10578039) to (5.8978694 3.5689296 6.9142265) with tilt (7.5233903e-16 -7.0055762e-08 1.299856e-15) triclinic box = (0.074573187 0.044006259 0.10580685) to (5.8978694 3.5689296 6.9159559) with tilt (7.5233903e-16 -7.0055762e-08 1.299856e-15) triclinic box = (0.074573187 0.044006259 0.10580685) to (5.8978694 3.5689296 6.9159559) with tilt (7.5252721e-16 -7.0055762e-08 1.299856e-15) triclinic box = (0.074573187 0.044006259 0.10580685) to (5.8978694 3.5689296 6.9159559) with tilt (7.5252721e-16 -7.0073285e-08 1.299856e-15) triclinic box = (0.074573187 0.044006259 0.10580685) to (5.8978694 3.5689296 6.9159559) with tilt (7.5252721e-16 -7.0073285e-08 1.3001811e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914301 estimated absolute RMS force accuracy = 2.5279861e-05 estimated relative force accuracy = 1.7555892e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0044180496 -4.6775275 704.15923 -532.15404 2088.3247 1.3370814e-10 0.073069945 1.4579326e-09 -4.6775275 704.15923 -532.15404 2088.3247 1.3370814e-10 0.073069945 1.4579326e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074591835 0.044006259 0.10580685) to (5.8993443 3.5689296 6.9159559) with tilt (7.5252721e-16 -7.0073285e-08 1.3001811e-15) triclinic box = (0.074591835 0.044017263 0.10580685) to (5.8993443 3.569822 6.9159559) with tilt (7.5252721e-16 -7.0073285e-08 1.3001811e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5252721e-16 -7.0073285e-08 1.3001811e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0073285e-08 1.3001811e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3001811e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914053 estimated absolute RMS force accuracy = 2.5273457e-05 estimated relative force accuracy = 1.7551445e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0033135721 -4.6775225 -92.847247 -1362.9409 1205.6288 -8.0587382e-09 0.066427429 -4.2439806e-09 -4.6775225 -92.847247 -1362.9409 1205.6288 -8.0587382e-09 0.066427429 -4.2439806e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074610483 0.044017263 0.10583331) to (5.9008191 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074610483 0.044028268 0.10583331) to (5.9008191 3.5707145 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074610483 0.044028268 0.10585976) to (5.9008191 3.5707145 6.9194148) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074610483 0.044028268 0.10585976) to (5.9008191 3.5707145 6.9194148) with tilt (7.5290357e-16 -7.0090807e-08 1.3005062e-15) triclinic box = (0.074610483 0.044028268 0.10585976) to (5.9008191 3.5707145 6.9194148) with tilt (7.5290357e-16 -7.010833e-08 1.3005062e-15) triclinic box = (0.074610483 0.044028268 0.10585976) to (5.9008191 3.5707145 6.9194148) with tilt (7.5290357e-16 -7.010833e-08 1.3008313e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913805 estimated absolute RMS force accuracy = 2.5267059e-05 estimated relative force accuracy = 1.7547001e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0024231837 -4.6775232 -883.63733 -2190.4934 327.16689 1.1657866e-08 0.18570097 -3.1264342e-09 -4.6775232 -883.63733 -2190.4934 327.16689 1.1657866e-08 0.18570097 -3.1264342e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074629131 0.044028268 0.10585976) to (5.9022939 3.5707145 6.9194148) with tilt (7.5290357e-16 -7.010833e-08 1.3008313e-15) triclinic box = (0.074629131 0.044039272 0.10585976) to (5.9022939 3.5716069 6.9194148) with tilt (7.5290357e-16 -7.010833e-08 1.3008313e-15) triclinic box = (0.074629131 0.044039272 0.10588622) to (5.9022939 3.5716069 6.9211442) with tilt (7.5290357e-16 -7.010833e-08 1.3008313e-15) triclinic box = (0.074629131 0.044039272 0.10588622) to (5.9022939 3.5716069 6.9211442) with tilt (7.5309175e-16 -7.010833e-08 1.3008313e-15) triclinic box = (0.074629131 0.044039272 0.10588622) to (5.9022939 3.5716069 6.9211442) with tilt (7.5309175e-16 -7.0125853e-08 1.3008313e-15) triclinic box = (0.074629131 0.044039272 0.10588622) to (5.9022939 3.5716069 6.9211442) with tilt (7.5309175e-16 -7.0125853e-08 1.3011565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913557 estimated absolute RMS force accuracy = 2.5260665e-05 estimated relative force accuracy = 1.7542561e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0023499427 -4.6775177 -1671.9499 -3014.474 -555.02407 -1.4794376e-08 0.018339563 -7.3220945e-09 -4.6775177 -1671.9499 -3014.474 -555.02407 -1.4794376e-08 0.018339563 -7.3220945e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074647779 0.044039272 0.10588622) to (5.9037688 3.5716069 6.9211442) with tilt (7.5309175e-16 -7.0125853e-08 1.3011565e-15) triclinic box = (0.074647779 0.044050276 0.10588622) to (5.9037688 3.5724994 6.9211442) with tilt (7.5309175e-16 -7.0125853e-08 1.3011565e-15) triclinic box = (0.074647779 0.044050276 0.10591268) to (5.9037688 3.5724994 6.9228736) with tilt (7.5309175e-16 -7.0125853e-08 1.3011565e-15) triclinic box = (0.074647779 0.044050276 0.10591268) to (5.9037688 3.5724994 6.9228736) with tilt (7.5327993e-16 -7.0125853e-08 1.3011565e-15) triclinic box = (0.074647779 0.044050276 0.10591268) to (5.9037688 3.5724994 6.9228736) with tilt (7.5327993e-16 -7.0143376e-08 1.3011565e-15) triclinic box = (0.074647779 0.044050276 0.10591268) to (5.9037688 3.5724994 6.9228736) with tilt (7.5327993e-16 -7.0143376e-08 1.3014816e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891331 estimated absolute RMS force accuracy = 2.5254276e-05 estimated relative force accuracy = 1.7538124e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.003385153 -4.6775078 -2457.5958 -3840.1297 -1426.891 -5.7827266e-09 -0.10280667 3.8526066e-09 -4.6775078 -2457.5958 -3840.1297 -1426.891 -5.7827266e-09 -0.10280667 3.8526066e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 3820.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074666427 0.044050276 0.10591268) to (5.9052436 3.5724994 6.9228736) with tilt (7.5327993e-16 -7.0143376e-08 1.3014816e-15) triclinic box = (0.074666427 0.044061281 0.10591268) to (5.9052436 3.5733919 6.9228736) with tilt (7.5327993e-16 -7.0143376e-08 1.3014816e-15) triclinic box = (0.074666427 0.044061281 0.10593914) to (5.9052436 3.5733919 6.924603) with tilt (7.5327993e-16 -7.0143376e-08 1.3014816e-15) triclinic box = (0.074666427 0.044061281 0.10593914) to (5.9052436 3.5733919 6.924603) with tilt (7.5346811e-16 -7.0143376e-08 1.3014816e-15) triclinic box = (0.074666427 0.044061281 0.10593914) to (5.9052436 3.5733919 6.924603) with tilt (7.5346811e-16 -7.0160898e-08 1.3014816e-15) triclinic box = (0.074666427 0.044061281 0.10593914) to (5.9052436 3.5733919 6.924603) with tilt (7.5346811e-16 -7.0160898e-08 1.3018067e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913062 estimated absolute RMS force accuracy = 2.5247892e-05 estimated relative force accuracy = 1.753369e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0046987934 -4.6775043 -3241.5633 -4656.9687 -2298.3147 1.4212731e-08 -0.025731682 -1.6491892e-09 -4.6775043 -3241.5633 -4656.9687 -2298.3147 1.4212731e-08 -0.025731682 -1.6491892e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074685075 0.044061281 0.10593914) to (5.9067185 3.5733919 6.924603) with tilt (7.5346811e-16 -7.0160898e-08 1.3018067e-15) triclinic box = (0.074685075 0.044072285 0.10593914) to (5.9067185 3.5742843 6.924603) with tilt (7.5346811e-16 -7.0160898e-08 1.3018067e-15) triclinic box = (0.074685075 0.044072285 0.1059656) to (5.9067185 3.5742843 6.9263325) with tilt (7.5346811e-16 -7.0160898e-08 1.3018067e-15) triclinic box = (0.074685075 0.044072285 0.1059656) to (5.9067185 3.5742843 6.9263325) with tilt (7.5365629e-16 -7.0160898e-08 1.3018067e-15) triclinic box = (0.074685075 0.044072285 0.1059656) to (5.9067185 3.5742843 6.9263325) with tilt (7.5365629e-16 -7.0178421e-08 1.3018067e-15) triclinic box = (0.074685075 0.044072285 0.1059656) to (5.9067185 3.5742843 6.9263325) with tilt (7.5365629e-16 -7.0178421e-08 1.3021318e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912814 estimated absolute RMS force accuracy = 2.5241512e-05 estimated relative force accuracy = 1.752926e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0060146341 -4.6774973 -4022.63 -5472.5251 -3169.7696 3.7782102e-09 0.045331881 1.2497073e-09 -4.6774973 -4022.63 -5472.5251 -3169.7696 3.7782102e-09 0.045331881 1.2497073e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074703723 0.044072285 0.1059656) to (5.9081933 3.5742843 6.9263325) with tilt (7.5365629e-16 -7.0178421e-08 1.3021318e-15) triclinic box = (0.074703723 0.044083289 0.1059656) to (5.9081933 3.5751768 6.9263325) with tilt (7.5365629e-16 -7.0178421e-08 1.3021318e-15) triclinic box = (0.074703723 0.044083289 0.10599206) to (5.9081933 3.5751768 6.9280619) with tilt (7.5365629e-16 -7.0178421e-08 1.3021318e-15) triclinic box = (0.074703723 0.044083289 0.10599206) to (5.9081933 3.5751768 6.9280619) with tilt (7.5384446e-16 -7.0178421e-08 1.3021318e-15) triclinic box = (0.074703723 0.044083289 0.10599206) to (5.9081933 3.5751768 6.9280619) with tilt (7.5384446e-16 -7.0195944e-08 1.3021318e-15) triclinic box = (0.074703723 0.044083289 0.10599206) to (5.9081933 3.5751768 6.9280619) with tilt (7.5384446e-16 -7.0195944e-08 1.302457e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912567 estimated absolute RMS force accuracy = 2.5235138e-05 estimated relative force accuracy = 1.7524833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0073273192 -4.6774682 -4797.6155 -6287.0061 -4031.1279 5.9227269e-09 -0.097054474 4.2733284e-09 -4.6774682 -4797.6155 -6287.0061 -4031.1279 5.9227269e-09 -0.097054474 4.2733284e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074722371 0.044083289 0.10599206) to (5.9096681 3.5751768 6.9280619) with tilt (7.5384446e-16 -7.0195944e-08 1.302457e-15) triclinic box = (0.074722371 0.044094294 0.10599206) to (5.9096681 3.5760692 6.9280619) with tilt (7.5384446e-16 -7.0195944e-08 1.302457e-15) triclinic box = (0.074722371 0.044094294 0.10601851) to (5.9096681 3.5760692 6.9297913) with tilt (7.5384446e-16 -7.0195944e-08 1.302457e-15) triclinic box = (0.074722371 0.044094294 0.10601851) to (5.9096681 3.5760692 6.9297913) with tilt (7.5403264e-16 -7.0195944e-08 1.302457e-15) triclinic box = (0.074722371 0.044094294 0.10601851) to (5.9096681 3.5760692 6.9297913) with tilt (7.5403264e-16 -7.0213466e-08 1.302457e-15) triclinic box = (0.074722371 0.044094294 0.10601851) to (5.9096681 3.5760692 6.9297913) with tilt (7.5403264e-16 -7.0213466e-08 1.3027821e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912319 estimated absolute RMS force accuracy = 2.5228768e-05 estimated relative force accuracy = 1.7520409e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.008640468 -4.6774693 -5575.0516 -7098.9952 -4893.5816 9.0149568e-09 -0.064943539 5.281438e-09 -4.6774693 -5575.0516 -7098.9952 -4893.5816 9.0149568e-09 -0.064943539 5.281438e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 3807.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074741019 0.044094294 0.10601851) to (5.911143 3.5760692 6.9297913) with tilt (7.5403264e-16 -7.0213466e-08 1.3027821e-15) triclinic box = (0.074741019 0.044105298 0.10601851) to (5.911143 3.5769617 6.9297913) with tilt (7.5403264e-16 -7.0213466e-08 1.3027821e-15) triclinic box = (0.074741019 0.044105298 0.10604497) to (5.911143 3.5769617 6.9315207) with tilt (7.5403264e-16 -7.0213466e-08 1.3027821e-15) triclinic box = (0.074741019 0.044105298 0.10604497) to (5.911143 3.5769617 6.9315207) with tilt (7.5422082e-16 -7.0213466e-08 1.3027821e-15) triclinic box = (0.074741019 0.044105298 0.10604497) to (5.911143 3.5769617 6.9315207) with tilt (7.5422082e-16 -7.0230989e-08 1.3027821e-15) triclinic box = (0.074741019 0.044105298 0.10604497) to (5.911143 3.5769617 6.9315207) with tilt (7.5422082e-16 -7.0230989e-08 1.3031072e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912072 estimated absolute RMS force accuracy = 2.5222402e-05 estimated relative force accuracy = 1.7515989e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.0099558412 -4.6774511 -6347.0488 -7904.6529 -5757.0251 5.9367991e-09 0.12955904 -2.0821478e-09 -4.6774511 -6347.0488 -7904.6529 -5757.0251 5.9367991e-09 0.12955904 -2.0821478e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074759667 0.044105298 0.10604497) to (5.9126178 3.5769617 6.9315207) with tilt (7.5422082e-16 -7.0230989e-08 1.3031072e-15) triclinic box = (0.074759667 0.044116302 0.10604497) to (5.9126178 3.5778541 6.9315207) with tilt (7.5422082e-16 -7.0230989e-08 1.3031072e-15) triclinic box = (0.074759667 0.044116302 0.10607143) to (5.9126178 3.5778541 6.9332502) with tilt (7.5422082e-16 -7.0230989e-08 1.3031072e-15) triclinic box = (0.074759667 0.044116302 0.10607143) to (5.9126178 3.5778541 6.9332502) with tilt (7.54409e-16 -7.0230989e-08 1.3031072e-15) triclinic box = (0.074759667 0.044116302 0.10607143) to (5.9126178 3.5778541 6.9332502) with tilt (7.54409e-16 -7.0248512e-08 1.3031072e-15) triclinic box = (0.074759667 0.044116302 0.10607143) to (5.9126178 3.5778541 6.9332502) with tilt (7.54409e-16 -7.0248512e-08 1.3034323e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911825 estimated absolute RMS force accuracy = 2.5216042e-05 estimated relative force accuracy = 1.7511572e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.011264414 -4.6774211 -7113.9336 -8709.2623 -6610.6607 1.1990362e-08 -0.066262767 -3.7957348e-09 -4.6774211 -7113.9336 -8709.2623 -6610.6607 1.1990362e-08 -0.066262767 -3.7957348e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074778315 0.044116302 0.10607143) to (5.9140926 3.5778541 6.9332502) with tilt (7.54409e-16 -7.0248512e-08 1.3034323e-15) triclinic box = (0.074778315 0.044127307 0.10607143) to (5.9140926 3.5787466 6.9332502) with tilt (7.54409e-16 -7.0248512e-08 1.3034323e-15) triclinic box = (0.074778315 0.044127307 0.10609789) to (5.9140926 3.5787466 6.9349796) with tilt (7.54409e-16 -7.0248512e-08 1.3034323e-15) triclinic box = (0.074778315 0.044127307 0.10609789) to (5.9140926 3.5787466 6.9349796) with tilt (7.5459718e-16 -7.0248512e-08 1.3034323e-15) triclinic box = (0.074778315 0.044127307 0.10609789) to (5.9140926 3.5787466 6.9349796) with tilt (7.5459718e-16 -7.0266035e-08 1.3034323e-15) triclinic box = (0.074778315 0.044127307 0.10609789) to (5.9140926 3.5787466 6.9349796) with tilt (7.5459718e-16 -7.0266035e-08 1.3037575e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911577 estimated absolute RMS force accuracy = 2.5209686e-05 estimated relative force accuracy = 1.7507158e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.012577968 -4.6773999 -7882.1653 -9511.5697 -7462.9633 -1.1606021e-09 0.045063556 -4.2572404e-09 -4.6773999 -7882.1653 -9511.5697 -7462.9633 -1.1606021e-09 0.045063556 -4.2572404e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074796963 0.044127307 0.10609789) to (5.9155675 3.5787466 6.9349796) with tilt (7.5459718e-16 -7.0266035e-08 1.3037575e-15) triclinic box = (0.074796963 0.044138311 0.10609789) to (5.9155675 3.579639 6.9349796) with tilt (7.5459718e-16 -7.0266035e-08 1.3037575e-15) triclinic box = (0.074796963 0.044138311 0.10612435) to (5.9155675 3.579639 6.936709) with tilt (7.5459718e-16 -7.0266035e-08 1.3037575e-15) triclinic box = (0.074796963 0.044138311 0.10612435) to (5.9155675 3.579639 6.936709) with tilt (7.5478536e-16 -7.0266035e-08 1.3037575e-15) triclinic box = (0.074796963 0.044138311 0.10612435) to (5.9155675 3.579639 6.936709) with tilt (7.5478536e-16 -7.0283557e-08 1.3037575e-15) triclinic box = (0.074796963 0.044138311 0.10612435) to (5.9155675 3.579639 6.936709) with tilt (7.5478536e-16 -7.0283557e-08 1.3040826e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891133 estimated absolute RMS force accuracy = 2.5203335e-05 estimated relative force accuracy = 1.7502748e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.013885969 -4.6773812 -8644.031 -10308.853 -8314.2135 -5.4527327e-09 0.084679023 -4.5041548e-09 -4.6773812 -8644.031 -10308.853 -8314.2135 -5.4527327e-09 0.084679023 -4.5041548e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07481561 0.044138311 0.10612435) to (5.9170423 3.579639 6.936709) with tilt (7.5478536e-16 -7.0283557e-08 1.3040826e-15) triclinic box = (0.07481561 0.044149315 0.10612435) to (5.9170423 3.5805315 6.936709) with tilt (7.5478536e-16 -7.0283557e-08 1.3040826e-15) triclinic box = (0.07481561 0.044149315 0.10615081) to (5.9170423 3.5805315 6.9384384) with tilt (7.5478536e-16 -7.0283557e-08 1.3040826e-15) triclinic box = (0.07481561 0.044149315 0.10615081) to (5.9170423 3.5805315 6.9384384) with tilt (7.5497354e-16 -7.0283557e-08 1.3040826e-15) triclinic box = (0.07481561 0.044149315 0.10615081) to (5.9170423 3.5805315 6.9384384) with tilt (7.5497354e-16 -7.030108e-08 1.3040826e-15) triclinic box = (0.07481561 0.044149315 0.10615081) to (5.9170423 3.5805315 6.9384384) with tilt (7.5497354e-16 -7.030108e-08 1.3044077e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911083 estimated absolute RMS force accuracy = 2.5196989e-05 estimated relative force accuracy = 1.749834e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.015202283 -4.677363 -9406.5882 -11106.449 -9165.951 -1.0660126e-09 -0.059625049 3.2409561e-09 -4.677363 -9406.5882 -11106.449 -9165.951 -1.0660126e-09 -0.059625049 3.2409561e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90932 ave 90932 max 90932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90932 Ave neighs/atom = 3788.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074834258 0.044149315 0.10615081) to (5.9185171 3.5805315 6.9384384) with tilt (7.5497354e-16 -7.030108e-08 1.3044077e-15) triclinic box = (0.074834258 0.044160319 0.10615081) to (5.9185171 3.581424 6.9384384) with tilt (7.5497354e-16 -7.030108e-08 1.3044077e-15) triclinic box = (0.074834258 0.044160319 0.10617726) to (5.9185171 3.581424 6.9401678) with tilt (7.5497354e-16 -7.030108e-08 1.3044077e-15) triclinic box = (0.074834258 0.044160319 0.10617726) to (5.9185171 3.581424 6.9401678) with tilt (7.5516172e-16 -7.030108e-08 1.3044077e-15) triclinic box = (0.074834258 0.044160319 0.10617726) to (5.9185171 3.581424 6.9401678) with tilt (7.5516172e-16 -7.0318603e-08 1.3044077e-15) triclinic box = (0.074834258 0.044160319 0.10617726) to (5.9185171 3.581424 6.9401678) with tilt (7.5516172e-16 -7.0318603e-08 1.3047329e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910836 estimated absolute RMS force accuracy = 2.5190647e-05 estimated relative force accuracy = 1.7493936e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.016507769 -4.677312 -10162.078 -11897.935 -10004.201 6.8590193e-10 -0.04589095 -6.4940527e-10 -4.677312 -10162.078 -11897.935 -10004.201 6.8590193e-10 -0.04589095 -6.4940527e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074852906 0.044160319 0.10617726) to (5.919992 3.581424 6.9401678) with tilt (7.5516172e-16 -7.0318603e-08 1.3047329e-15) triclinic box = (0.074852906 0.044171324 0.10617726) to (5.919992 3.5823164 6.9401678) with tilt (7.5516172e-16 -7.0318603e-08 1.3047329e-15) triclinic box = (0.074852906 0.044171324 0.10620372) to (5.919992 3.5823164 6.9418973) with tilt (7.5516172e-16 -7.0318603e-08 1.3047329e-15) triclinic box = (0.074852906 0.044171324 0.10620372) to (5.919992 3.5823164 6.9418973) with tilt (7.5534989e-16 -7.0318603e-08 1.3047329e-15) triclinic box = (0.074852906 0.044171324 0.10620372) to (5.919992 3.5823164 6.9418973) with tilt (7.5534989e-16 -7.0336125e-08 1.3047329e-15) triclinic box = (0.074852906 0.044171324 0.10620372) to (5.919992 3.5823164 6.9418973) with tilt (7.5534989e-16 -7.0336125e-08 1.305058e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910589 estimated absolute RMS force accuracy = 2.5184311e-05 estimated relative force accuracy = 1.7489536e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.017816227 -4.6772944 -10918.237 -12687.801 -10849.631 -3.2926252e-09 -0.059070622 -7.3082401e-09 -4.6772944 -10918.237 -12687.801 -10849.631 -3.2926252e-09 -0.059070622 -7.3082401e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90764 ave 90764 max 90764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90764 Ave neighs/atom = 3781.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074871554 0.044171324 0.10620372) to (5.9214668 3.5823164 6.9418973) with tilt (7.5534989e-16 -7.0336125e-08 1.305058e-15) triclinic box = (0.074871554 0.044182328 0.10620372) to (5.9214668 3.5832089 6.9418973) with tilt (7.5534989e-16 -7.0336125e-08 1.305058e-15) triclinic box = (0.074871554 0.044182328 0.10623018) to (5.9214668 3.5832089 6.9436267) with tilt (7.5534989e-16 -7.0336125e-08 1.305058e-15) triclinic box = (0.074871554 0.044182328 0.10623018) to (5.9214668 3.5832089 6.9436267) with tilt (7.5553807e-16 -7.0336125e-08 1.305058e-15) triclinic box = (0.074871554 0.044182328 0.10623018) to (5.9214668 3.5832089 6.9436267) with tilt (7.5553807e-16 -7.0353648e-08 1.305058e-15) triclinic box = (0.074871554 0.044182328 0.10623018) to (5.9214668 3.5832089 6.9436267) with tilt (7.5553807e-16 -7.0353648e-08 1.3053831e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910342 estimated absolute RMS force accuracy = 2.5177979e-05 estimated relative force accuracy = 1.7485138e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.019128325 -4.6772701 -11672.69 -13477.906 -11690.107 -3.94141e-09 0.074321478 9.547285e-10 -4.6772701 -11672.69 -13477.906 -11690.107 -3.94141e-09 0.074321478 9.547285e-10 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90660 ave 90660 max 90660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90660 Ave neighs/atom = 3777.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074890202 0.044182328 0.10623018) to (5.9229416 3.5832089 6.9436267) with tilt (7.5553807e-16 -7.0353648e-08 1.3053831e-15) triclinic box = (0.074890202 0.044193332 0.10623018) to (5.9229416 3.5841013 6.9436267) with tilt (7.5553807e-16 -7.0353648e-08 1.3053831e-15) triclinic box = (0.074890202 0.044193332 0.10625664) to (5.9229416 3.5841013 6.9453561) with tilt (7.5553807e-16 -7.0353648e-08 1.3053831e-15) triclinic box = (0.074890202 0.044193332 0.10625664) to (5.9229416 3.5841013 6.9453561) with tilt (7.5572625e-16 -7.0353648e-08 1.3053831e-15) triclinic box = (0.074890202 0.044193332 0.10625664) to (5.9229416 3.5841013 6.9453561) with tilt (7.5572625e-16 -7.0371171e-08 1.3053831e-15) triclinic box = (0.074890202 0.044193332 0.10625664) to (5.9229416 3.5841013 6.9453561) with tilt (7.5572625e-16 -7.0371171e-08 1.3057082e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910095 estimated absolute RMS force accuracy = 2.5171651e-05 estimated relative force accuracy = 1.7480744e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.020432053 -4.6772252 -12420.962 -14262.008 -12523.133 8.5754497e-09 -0.038090407 -3.9447469e-09 -4.6772252 -12420.962 -14262.008 -12523.133 8.5754497e-09 -0.038090407 -3.9447469e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90556 ave 90556 max 90556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90556 Ave neighs/atom = 3773.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07490885 0.044193332 0.10625664) to (5.9244165 3.5841013 6.9453561) with tilt (7.5572625e-16 -7.0371171e-08 1.3057082e-15) triclinic box = (0.07490885 0.044204337 0.10625664) to (5.9244165 3.5849938 6.9453561) with tilt (7.5572625e-16 -7.0371171e-08 1.3057082e-15) triclinic box = (0.07490885 0.044204337 0.1062831) to (5.9244165 3.5849938 6.9470855) with tilt (7.5572625e-16 -7.0371171e-08 1.3057082e-15) triclinic box = (0.07490885 0.044204337 0.1062831) to (5.9244165 3.5849938 6.9470855) with tilt (7.5591443e-16 -7.0371171e-08 1.3057082e-15) triclinic box = (0.07490885 0.044204337 0.1062831) to (5.9244165 3.5849938 6.9470855) with tilt (7.5591443e-16 -7.0388693e-08 1.3057082e-15) triclinic box = (0.07490885 0.044204337 0.1062831) to (5.9244165 3.5849938 6.9470855) with tilt (7.5591443e-16 -7.0388693e-08 1.3060334e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909848 estimated absolute RMS force accuracy = 2.5165328e-05 estimated relative force accuracy = 1.7476353e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.021739849 -4.6771809 -13170.308 -15041.86 -13352.716 6.9710699e-10 -0.049257891 -2.7178336e-09 -4.6771809 -13170.308 -15041.86 -13352.716 6.9710699e-10 -0.049257891 -2.7178336e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074927498 0.044204337 0.1062831) to (5.9258913 3.5849938 6.9470855) with tilt (7.5591443e-16 -7.0388693e-08 1.3060334e-15) triclinic box = (0.074927498 0.044215341 0.1062831) to (5.9258913 3.5858862 6.9470855) with tilt (7.5591443e-16 -7.0388693e-08 1.3060334e-15) triclinic box = (0.074927498 0.044215341 0.10630955) to (5.9258913 3.5858862 6.9488149) with tilt (7.5591443e-16 -7.0388693e-08 1.3060334e-15) triclinic box = (0.074927498 0.044215341 0.10630955) to (5.9258913 3.5858862 6.9488149) with tilt (7.5610261e-16 -7.0388693e-08 1.3060334e-15) triclinic box = (0.074927498 0.044215341 0.10630955) to (5.9258913 3.5858862 6.9488149) with tilt (7.5610261e-16 -7.0406216e-08 1.3060334e-15) triclinic box = (0.074927498 0.044215341 0.10630955) to (5.9258913 3.5858862 6.9488149) with tilt (7.5610261e-16 -7.0406216e-08 1.3063585e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909601 estimated absolute RMS force accuracy = 2.5159011e-05 estimated relative force accuracy = 1.7471966e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.023043913 -4.6771599 -13913.316 -15826.09 -14189.202 2.759918e-09 0.032524606 -7.5807046e-09 -4.6771599 -13913.316 -15826.09 -14189.202 2.759918e-09 0.032524606 -7.5807046e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074946146 0.044215341 0.10630955) to (5.9273662 3.5858862 6.9488149) with tilt (7.5610261e-16 -7.0406216e-08 1.3063585e-15) triclinic box = (0.074946146 0.044226345 0.10630955) to (5.9273662 3.5867787 6.9488149) with tilt (7.5610261e-16 -7.0406216e-08 1.3063585e-15) triclinic box = (0.074946146 0.044226345 0.10633601) to (5.9273662 3.5867787 6.9505444) with tilt (7.5610261e-16 -7.0406216e-08 1.3063585e-15) triclinic box = (0.074946146 0.044226345 0.10633601) to (5.9273662 3.5867787 6.9505444) with tilt (7.5629079e-16 -7.0406216e-08 1.3063585e-15) triclinic box = (0.074946146 0.044226345 0.10633601) to (5.9273662 3.5867787 6.9505444) with tilt (7.5629079e-16 -7.0423739e-08 1.3063585e-15) triclinic box = (0.074946146 0.044226345 0.10633601) to (5.9273662 3.5867787 6.9505444) with tilt (7.5629079e-16 -7.0423739e-08 1.3066836e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909355 estimated absolute RMS force accuracy = 2.5152697e-05 estimated relative force accuracy = 1.7467582e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.024352502 -4.6771064 -14655.713 -16597.965 -15011.941 1.4315107e-08 -0.10707577 3.5377472e-09 -4.6771064 -14655.713 -16597.965 -15011.941 1.4315107e-08 -0.10707577 3.5377472e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074964794 0.044226345 0.10633601) to (5.928841 3.5867787 6.9505444) with tilt (7.5629079e-16 -7.0423739e-08 1.3066836e-15) triclinic box = (0.074964794 0.04423735 0.10633601) to (5.928841 3.5876711 6.9505444) with tilt (7.5629079e-16 -7.0423739e-08 1.3066836e-15) triclinic box = (0.074964794 0.04423735 0.10636247) to (5.928841 3.5876711 6.9522738) with tilt (7.5629079e-16 -7.0423739e-08 1.3066836e-15) triclinic box = (0.074964794 0.04423735 0.10636247) to (5.928841 3.5876711 6.9522738) with tilt (7.5647897e-16 -7.0423739e-08 1.3066836e-15) triclinic box = (0.074964794 0.04423735 0.10636247) to (5.928841 3.5876711 6.9522738) with tilt (7.5647897e-16 -7.0441262e-08 1.3066836e-15) triclinic box = (0.074964794 0.04423735 0.10636247) to (5.928841 3.5876711 6.9522738) with tilt (7.5647897e-16 -7.0441262e-08 1.3070087e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909108 estimated absolute RMS force accuracy = 2.5146389e-05 estimated relative force accuracy = 1.74632e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 808 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 808 0.025657166 -4.6770576 -15394.565 -17370.576 -15831.115 -4.0566172e-09 0.0061927388 1.5097646e-09 -4.6770576 -15394.565 -17370.576 -15831.115 -4.0566172e-09 0.0061927388 1.5097646e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 83.386418888311595765 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074591835 0.04423735 0.10636247) to (5.8993443 3.5876711 6.9522738) with tilt (7.5647897e-16 -7.0441262e-08 1.3070087e-15) triclinic box = (0.074591835 0.044017263 0.10636247) to (5.8993443 3.569822 6.9522738) with tilt (7.5647897e-16 -7.0441262e-08 1.3070087e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5647897e-16 -7.0441262e-08 1.3070087e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0441262e-08 1.3070087e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3070087e-15) triclinic box = (0.074591835 0.044017263 0.10583331) to (5.8993443 3.569822 6.9176854) with tilt (7.5271539e-16 -7.0090807e-08 1.3005062e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914053 estimated absolute RMS force accuracy = 2.5273457e-05 estimated relative force accuracy = 1.7551445e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 808 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 808 0 -4.6775225 -92.847247 -1362.9409 1205.6288 -8.4577949e-09 0.066427275 -1.1948061e-09 -4.6775225 -92.847247 -1362.9409 1205.6288 -8.4577949e-09 0.066427275 -1.1948061e-09 813 0 -4.6775243 -89.794963 -1314.8998 1168.1969 -1.1726896e-08 0.045800965 4.0175067e-09 -4.6775243 -89.794963 -1314.8998 1168.1969 -1.1726896e-08 0.045800965 4.0175067e-09 Loop time of 0.0875337 on 1 procs for 5 steps with 24 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 = -4.67752246960028 -4.67752425116003 -4.67752425116003 Force two-norm initial, final = 0.15908966 0.15377587 Force max component initial, final = 0.11900565 0.11481416 Final line search alpha, max atom move = 6.8044745e-06 7.8125e-07 Iterations, force evaluations = 5 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078224 | 0.078224 | 0.078224 | 0.0 | 89.36 Bond | 1.2772e-05 | 1.2772e-05 | 1.2772e-05 | 0.0 | 0.01 Kspace | 0.00012507 | 0.00012507 | 0.00012507 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040767 | 0.0040767 | 0.0040767 | 0.0 | 4.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.411e-06 | 5.411e-06 | 5.411e-06 | 0.0 | 0.01 Other | | 0.00509 | | | 5.82 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91844 ave 91844 max 91844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91844 Ave neighs/atom = 3826.8333 Ave special neighs/atom = 1 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) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 813 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) = 20.64 | 20.64 | 20.64 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 813 0.003512048 -4.6775243 -89.798059 -1314.8998 1168.1803 1.0474909e-08 0.045801154 -2.1429412e-09 -4.6775243 -89.798059 -1314.8998 1168.1803 1.0474909e-08 0.045801154 -2.1429412e-09 829 0.0034578088 -4.6775233 -91.153056 -1325.6549 1173.9416 1.7031553e-09 0.059002654 -2.0933599e-09 -4.6775233 -91.153056 -1325.6549 1173.9416 1.7031553e-09 0.059002654 -2.0933599e-09 Loop time of 0.0521514 on 1 procs for 16 steps with 24 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 = -4.67752425115947 -4.6775223006061 -4.67752329035624 Force two-norm initial, final = 0.010691039 0.0099964364 Force max component initial, final = 0.003512048 0.0034578088 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049337 | 0.049337 | 0.049337 | 0.0 | 94.60 Bond | 5.589e-06 | 5.589e-06 | 5.589e-06 | 0.0 | 0.01 Kspace | 7.7905e-05 | 7.7905e-05 | 7.7905e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025227 | 0.0025227 | 0.0025227 | 0.0 | 4.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002079 | | | 0.40 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (0.074225667 0.044077863 0.10572959) to (5.8698408 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10572959) to (5.8698408 3.5519126 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919023 estimated absolute RMS force accuracy = 2.5402492e-05 estimated relative force accuracy = 1.7641054e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.026963592 -4.6770796 16351.426 15862.726 19460.345 1.1281955e-08 -0.024216137 -6.614197e-10 -4.6770796 16351.426 15862.726 19460.345 1.1281955e-08 -0.024216137 -6.614197e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074244317 0.043857474 0.10520094) to (5.8713156 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10520094) to (5.8713156 3.5528051 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918774 estimated absolute RMS force accuracy = 2.5395997e-05 estimated relative force accuracy = 1.7636544e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.025629096 -4.6771075 15503.176 14977.256 18515.513 -7.6442773e-09 0.013711127 -8.4106975e-09 -4.6771075 15503.176 14977.256 18515.513 -7.6442773e-09 0.013711127 -8.4106975e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074262967 0.043868493 0.10522737) to (5.8727904 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.10522737) to (5.8727904 3.5536975 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918525 estimated absolute RMS force accuracy = 2.5389507e-05 estimated relative force accuracy = 1.7632037e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.024295264 -4.677169 14652.159 14090.036 17572.341 -4.1832605e-09 -0.013858309 1.6840766e-09 -4.677169 14652.159 14090.036 17572.341 -4.1832605e-09 -0.013858309 1.6840766e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074281616 0.043879513 0.1052538) to (5.8742653 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.1052538) to (5.8742653 3.55459 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918277 estimated absolute RMS force accuracy = 2.5383022e-05 estimated relative force accuracy = 1.7627533e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.022977285 -4.6772105 13808.659 13207.269 16635.379 -1.8654676e-08 -0.09104118 1.2743982e-09 -4.6772105 13808.659 13207.269 16635.379 -1.8654676e-08 -0.09104118 1.2743982e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074300266 0.043890532 0.10528024) to (5.8757401 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10528024) to (5.8757401 3.5554824 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918028 estimated absolute RMS force accuracy = 2.5376541e-05 estimated relative force accuracy = 1.7623032e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.021643004 -4.6772315 12969.314 12328.979 15701.482 1.7965553e-08 -0.082669394 5.3596466e-09 -4.6772315 12969.314 12328.979 15701.482 1.7965553e-08 -0.082669394 5.3596466e-09 Loop time of 3.6e-07 on 1 procs for 0 steps with 24 atoms 277.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.6e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074318916 0.043901552 0.10530667) to (5.8772149 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.10530667) to (5.8772149 3.5563748 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917779 estimated absolute RMS force accuracy = 2.5370066e-05 estimated relative force accuracy = 1.7618535e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.020313422 -4.6772773 12129.46 11453.998 14769.075 4.3636888e-09 0.17128383 -2.4037295e-09 -4.6772773 12129.46 11453.998 14769.075 4.3636888e-09 0.17128383 -2.4037295e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074337565 0.043912571 0.1053331) to (5.8786898 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.1053331) to (5.8786898 3.5572673 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891753 estimated absolute RMS force accuracy = 2.5363595e-05 estimated relative force accuracy = 1.7614042e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.01898708 -4.67732 11293.646 10578.342 13836.856 -1.2565366e-08 0.1233355 -3.0078286e-09 -4.67732 11293.646 10578.342 13836.856 -1.2565366e-08 0.1233355 -3.0078286e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074356215 0.043923591 0.10535953) to (5.8801646 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10535953) to (5.8801646 3.5581597 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917282 estimated absolute RMS force accuracy = 2.5357129e-05 estimated relative force accuracy = 1.7609551e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.017766921 -4.6773306 10463.724 9711.0909 12916.834 -7.6115734e-09 0.16376708 6.2832937e-11 -4.6773306 10463.724 9711.0909 12916.834 -7.6115734e-09 0.16376708 6.2832937e-11 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92628 ave 92628 max 92628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92628 Ave neighs/atom = 3859.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074374865 0.04393461 0.10538597) to (5.8816394 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.10538597) to (5.8816394 3.5590522 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917033 estimated absolute RMS force accuracy = 2.5350668e-05 estimated relative force accuracy = 1.7605064e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.016663861 -4.6773753 9631.6906 8843.3298 11990.034 -6.2260692e-09 -0.17750252 6.0188681e-09 -4.6773753 9631.6906 8843.3298 11990.034 -6.2260692e-09 -0.17750252 6.0188681e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074393514 0.04394563 0.1054124) to (5.8831143 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.1054124) to (5.8831143 3.5599446 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916785 estimated absolute RMS force accuracy = 2.5344212e-05 estimated relative force accuracy = 1.7600581e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.015573853 -4.6773882 8806.6375 7980.8836 11073.115 9.8976947e-09 -0.0065191029 -1.3364082e-09 -4.6773882 8806.6375 7980.8836 11073.115 9.8976947e-09 -0.0065191029 -1.3364082e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074412164 0.043956649 0.10543883) to (5.8845891 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10543883) to (5.8845891 3.560837 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916536 estimated absolute RMS force accuracy = 2.533776e-05 estimated relative force accuracy = 1.7596101e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.014465127 -4.6774269 7981.8241 7117.7347 10155.775 -2.286601e-09 -0.050802487 -1.8705245e-09 -4.6774269 7981.8241 7117.7347 10155.775 -2.286601e-09 -0.050802487 -1.8705245e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92392 ave 92392 max 92392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92392 Ave neighs/atom = 3849.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074430813 0.043967668 0.10546526) to (5.8860639 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.10546526) to (5.8860639 3.5617295 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916288 estimated absolute RMS force accuracy = 2.5331314e-05 estimated relative force accuracy = 1.7591624e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.013338457 -4.6774326 7164.0205 6260.8394 9245.9416 8.3304842e-09 -0.048639309 -2.8772642e-09 -4.6774326 7164.0205 6260.8394 9245.9416 8.3304842e-09 -0.048639309 -2.8772642e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074449463 0.043978688 0.1054917) to (5.8875388 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.1054917) to (5.8875388 3.5626219 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916039 estimated absolute RMS force accuracy = 2.5324872e-05 estimated relative force accuracy = 1.758715e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.012264957 -4.6774481 6345.5013 5407.1782 8335.5679 -7.164264e-10 -0.10499337 -5.2531846e-09 -4.6774481 6345.5013 5407.1782 8335.5679 -7.164264e-10 -0.10499337 -5.2531846e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074468113 0.043989707 0.10551813) to (5.8890136 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10551813) to (5.8890136 3.5635144 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915791 estimated absolute RMS force accuracy = 2.5318435e-05 estimated relative force accuracy = 1.758268e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.01117474 -4.67749 5528.8277 4553.2483 7427.5943 -5.9493953e-09 -0.036572493 4.8983623e-09 -4.67749 5528.8277 4553.2483 7427.5943 -5.9493953e-09 -0.036572493 4.8983623e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074486762 0.044000727 0.10554456) to (5.8904884 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10554456) to (5.8904884 3.5644068 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915543 estimated absolute RMS force accuracy = 2.5312003e-05 estimated relative force accuracy = 1.7578213e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.010038159 -4.6774727 4721.4336 3708.8018 6528.3713 -1.1170822e-08 0.15767085 -2.7439152e-09 -4.6774727 4721.4336 3708.8018 6528.3713 -1.1170822e-08 0.15767085 -2.7439152e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92240 ave 92240 max 92240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92240 Ave neighs/atom = 3843.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074505412 0.044011746 0.10557099) to (5.8919633 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10557099) to (5.8919633 3.5652992 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915295 estimated absolute RMS force accuracy = 2.5305576e-05 estimated relative force accuracy = 1.757375e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0089577616 -4.6774844 3912.6457 2862.8994 5627.9228 -5.673501e-09 -0.087157938 2.1285235e-09 -4.6774844 3912.6457 2862.8994 5627.9228 -5.673501e-09 -0.087157938 2.1285235e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074524062 0.044022766 0.10559743) to (5.8934381 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10559743) to (5.8934381 3.5661917 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915047 estimated absolute RMS force accuracy = 2.5299153e-05 estimated relative force accuracy = 1.7569289e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0078773426 -4.6775206 3104.8925 2016.9971 4726.0338 -2.0198995e-09 0.13431326 8.4533524e-09 -4.6775206 3104.8925 2016.9971 4726.0338 -2.0198995e-09 0.13431326 8.4533524e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074542711 0.044033785 0.10562386) to (5.8949129 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10562386) to (5.8949129 3.5670841 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914799 estimated absolute RMS force accuracy = 2.5292735e-05 estimated relative force accuracy = 1.7564833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0067469729 -4.6775148 2300.9045 1177.7712 3834.0197 -7.2836743e-09 0.28096755 -7.7954148e-09 -4.6775148 2300.9045 1177.7712 3834.0197 -7.2836743e-09 0.28096755 -7.7954148e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074561361 0.044044805 0.10565029) to (5.8963878 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10565029) to (5.8963878 3.5679766 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914551 estimated absolute RMS force accuracy = 2.5286322e-05 estimated relative force accuracy = 1.7560379e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.005661296 -4.6775127 1501.6986 342.31746 2948.4526 -1.7176365e-10 -0.021292005 3.4641118e-09 -4.6775127 1501.6986 342.31746 2948.4526 -1.7176365e-10 -0.021292005 3.4641118e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074580011 0.044055824 0.10567672) to (5.8978626 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10567672) to (5.8978626 3.568869 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914303 estimated absolute RMS force accuracy = 2.5279914e-05 estimated relative force accuracy = 1.7555929e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0045625029 -4.6775301 705.17978 -494.09515 2055.1211 -3.5954907e-09 -0.038214625 2.8233572e-09 -4.6775301 705.17978 -494.09515 2055.1211 -3.5954907e-09 -0.038214625 2.8233572e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459866 0.044066844 0.10570315) to (5.8993374 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10570315) to (5.8993374 3.5697614 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0034577991 -4.6775233 -91.153056 -1325.6549 1173.9416 3.2762404e-10 0.059002748 -4.099333e-09 -4.6775233 -91.153056 -1325.6549 1173.9416 3.2762404e-10 0.059002748 -4.099333e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07461731 0.044077863 0.10572959) to (5.9008123 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10572959) to (5.9008123 3.5706539 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913807 estimated absolute RMS force accuracy = 2.5267112e-05 estimated relative force accuracy = 1.7547038e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0024468271 -4.6775257 -883.04325 -2151.729 293.31758 6.4060942e-10 -0.069649044 -1.2213448e-08 -4.6775257 -883.04325 -2151.729 293.31758 6.4060942e-10 -0.069649044 -1.2213448e-08 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07463596 0.044088883 0.10575602) to (5.9022871 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10575602) to (5.9022871 3.5715463 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913559 estimated absolute RMS force accuracy = 2.5260718e-05 estimated relative force accuracy = 1.7542598e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0023772888 -4.6775146 -1669.3381 -2975.1707 -586.97187 3.7728279e-09 -0.030812793 -3.7583048e-09 -4.6775146 -1669.3381 -2975.1707 -586.97187 3.7728279e-09 -0.030812793 -3.7583048e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074654609 0.044099902 0.10578245) to (5.9037619 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10578245) to (5.9037619 3.5724388 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913312 estimated absolute RMS force accuracy = 2.5254329e-05 estimated relative force accuracy = 1.7538161e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0034773879 -4.6775066 -2455.3792 -3802.3368 -1459.1012 -4.0706399e-09 -0.1783711 8.0397905e-10 -4.6775066 -2455.3792 -3802.3368 -1459.1012 -4.0706399e-09 -0.1783711 8.0397905e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 3820.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074673259 0.044110922 0.10580888) to (5.9052368 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10580888) to (5.9052368 3.5733312 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913064 estimated absolute RMS force accuracy = 2.5247945e-05 estimated relative force accuracy = 1.7533727e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0047920532 -4.6775071 -3240.2783 -4620.4156 -2330.6273 -1.1453129e-08 0.041971379 6.1821314e-09 -4.6775071 -3240.2783 -4620.4156 -2330.6273 -1.1453129e-08 0.041971379 6.1821314e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074691909 0.044121941 0.10583532) to (5.9067116 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10583532) to (5.9067116 3.5742236 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912816 estimated absolute RMS force accuracy = 2.5241566e-05 estimated relative force accuracy = 1.7529297e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0061043571 -4.6774978 -4021.3867 -5434.895 -3202.2438 -6.5975423e-09 0.058402836 3.4160586e-09 -4.6774978 -4021.3867 -5434.895 -3202.2438 -6.5975423e-09 0.058402836 3.4160586e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074710558 0.04413296 0.10586175) to (5.9081865 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10586175) to (5.9081865 3.5751161 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912569 estimated absolute RMS force accuracy = 2.5235191e-05 estimated relative force accuracy = 1.752487e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0074182562 -4.6774667 -4795.82 -6248.5403 -4063.2271 -4.6323308e-09 0.01440317 4.173371e-09 -4.6774667 -4795.82 -6248.5403 -4063.2271 -4.6323308e-09 0.01440317 4.173371e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074729208 0.04414398 0.10588818) to (5.9096613 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10588818) to (5.9096613 3.5760085 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912321 estimated absolute RMS force accuracy = 2.5228821e-05 estimated relative force accuracy = 1.7520446e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.0087315531 -4.6774723 -5573.3732 -7061.9801 -4927.0498 4.6054284e-09 0.0096322848 6.8966826e-09 -4.6774723 -5573.3732 -7061.9801 -4927.0498 4.6054284e-09 0.0096322848 6.8966826e-09 Loop time of 6.81e-07 on 1 procs for 0 steps with 24 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91372 ave 91372 max 91372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91372 Ave neighs/atom = 3807.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074747858 0.044154999 0.10591461) to (5.9111361 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10591461) to (5.9111361 3.576901 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912074 estimated absolute RMS force accuracy = 2.5222456e-05 estimated relative force accuracy = 1.7516026e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.010045545 -4.6774518 -6345.2117 -7866.8064 -5789.104 -3.5915269e-09 0.0089137993 7.9472128e-09 -4.6774518 -6345.2117 -7866.8064 -5789.104 -3.5915269e-09 0.0089137993 7.9472128e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074766507 0.044166019 0.10594105) to (5.912611 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10594105) to (5.912611 3.5777934 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911827 estimated absolute RMS force accuracy = 2.5216095e-05 estimated relative force accuracy = 1.7511609e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.011354869 -4.6774191 -7111.9856 -8670.977 -6642.4861 6.2033661e-09 0.11070513 -4.9983271e-09 -4.6774191 -7111.9856 -8670.977 -6642.4861 6.2033661e-09 0.11070513 -4.9983271e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074785157 0.044177038 0.10596748) to (5.9140858 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10596748) to (5.9140858 3.5786858 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911579 estimated absolute RMS force accuracy = 2.5209739e-05 estimated relative force accuracy = 1.7507195e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.012667425 -4.6774008 -7880.4985 -9473.6344 -7495.5046 1.2697848e-09 -0.23344189 -6.6406997e-09 -4.6774008 -7880.4985 -9473.6344 -7495.5046 1.2697848e-09 -0.23344189 -6.6406997e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074803807 0.044188058 0.10599391) to (5.9155606 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10599391) to (5.9155606 3.5795783 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911332 estimated absolute RMS force accuracy = 2.5203388e-05 estimated relative force accuracy = 1.7502785e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.013976532 -4.6773829 -8642.1642 -10272.075 -8347.1999 -4.7313708e-09 0.029403466 1.2961685e-09 -4.6773829 -8642.1642 -10272.075 -8347.1999 -4.7313708e-09 0.029403466 1.2961685e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074822456 0.044199077 0.10602034) to (5.9170355 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10602034) to (5.9170355 3.5804707 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911085 estimated absolute RMS force accuracy = 2.5197042e-05 estimated relative force accuracy = 1.7498377e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.015290797 -4.6773634 -9405.29 -11069.748 -9197.9816 5.7928037e-09 0.10823237 -3.9022584e-09 -4.6773634 -9405.29 -11069.748 -9197.9816 5.7928037e-09 0.10823237 -3.9022584e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90948 ave 90948 max 90948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90948 Ave neighs/atom = 3789.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074841106 0.044210097 0.10604678) to (5.9185103 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10604678) to (5.9185103 3.5813632 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910838 estimated absolute RMS force accuracy = 2.5190701e-05 estimated relative force accuracy = 1.7493973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.016595067 -4.6773127 -10160.993 -11860.813 -10036.444 -1.1189296e-08 0.031715685 1.0013124e-09 -4.6773127 -10160.993 -11860.813 -10036.444 -1.1189296e-08 0.031715685 1.0013124e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074859756 0.044221116 0.10607321) to (5.9199851 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10607321) to (5.9199851 3.5822556 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910591 estimated absolute RMS force accuracy = 2.5184364e-05 estimated relative force accuracy = 1.7489573e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.017905632 -4.6772981 -10917.397 -12652.233 -10883.535 2.5365404e-09 -0.13233406 9.1632473e-10 -4.6772981 -10917.397 -12652.233 -10883.535 2.5365404e-09 -0.13233406 9.1632473e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90756 ave 90756 max 90756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90756 Ave neighs/atom = 3781.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074878405 0.044232136 0.10609964) to (5.92146 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10609964) to (5.92146 3.583148 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910344 estimated absolute RMS force accuracy = 2.5178032e-05 estimated relative force accuracy = 1.7485175e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.019217713 -4.6772707 -11671.266 -13440.945 -11722.394 5.4318579e-09 -0.13935702 -7.8967846e-09 -4.6772707 -11671.266 -13440.945 -11722.394 5.4318579e-09 -0.13935702 -7.8967846e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90668 ave 90668 max 90668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90668 Ave neighs/atom = 3777.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074897055 0.044243155 0.10612607) to (5.9229348 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10612607) to (5.9229348 3.5840405 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910097 estimated absolute RMS force accuracy = 2.5171704e-05 estimated relative force accuracy = 1.7480781e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.020518599 -4.6772244 -12419.127 -14224.25 -12554.406 3.1229349e-09 -0.048155902 -9.040331e-10 -4.6772244 -12419.127 -14224.25 -12554.406 3.1229349e-09 -0.048155902 -9.040331e-10 Loop time of 4.9e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074915705 0.044254175 0.10615251) to (5.9244096 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10615251) to (5.9244096 3.5849329 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890985 estimated absolute RMS force accuracy = 2.5165382e-05 estimated relative force accuracy = 1.747639e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.021827956 -4.67718 -13168.396 -15004.459 -13384.41 3.2343809e-09 0.026463989 2.8431691e-09 -4.67718 -13168.396 -15004.459 -13384.41 3.2343809e-09 0.026463989 2.8431691e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074934354 0.044265194 0.10617894) to (5.9258845 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10617894) to (5.9258845 3.5858254 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909603 estimated absolute RMS force accuracy = 2.5159064e-05 estimated relative force accuracy = 1.7472003e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.023132548 -4.6771587 -13911.617 -15788.609 -14221.319 6.9648566e-10 -0.086741996 2.1047119e-09 -4.6771587 -13911.617 -15788.609 -14221.319 6.9648566e-10 -0.086741996 2.1047119e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074953004 0.044276214 0.10620537) to (5.9273593 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.10620537) to (5.9273593 3.5867178 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909357 estimated absolute RMS force accuracy = 2.515275e-05 estimated relative force accuracy = 1.7467618e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.024440129 -4.6771086 -14654.059 -16561.638 -15043.436 -6.6914058e-11 -0.1163887 3.4981424e-09 -4.6771086 -14654.059 -16561.638 -15043.436 -6.6914058e-11 -0.1163887 3.4981424e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074971654 0.044287233 0.1062318) to (5.9288341 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.1062318) to (5.9288341 3.5876102 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890911 estimated absolute RMS force accuracy = 2.5146442e-05 estimated relative force accuracy = 1.7463237e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 829 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 829 0.025743801 -4.6770575 -15392.832 -17332.849 -15862.904 3.3900694e-09 -0.11401746 -6.1662146e-09 -4.6770575 -15392.832 -17332.849 -15862.904 3.3900694e-09 -0.11401746 -6.1662146e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 80.955452749431316306 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07459866 0.044298252 0.10625824) to (5.8993374 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10625824) to (5.8993374 3.5697614 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 829 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 829 0 -4.6775233 -91.153056 -1325.6549 1173.9416 4.2498865e-09 0.059002765 -3.4032136e-09 -4.6775233 -91.153056 -1325.6549 1173.9416 4.2498865e-09 0.059002765 -3.4032136e-09 830 0 -4.6775233 -91.153056 -1325.6549 1173.9416 8.7475509e-09 0.059002763 -5.0269341e-09 -4.6775233 -91.153056 -1325.6549 1173.9416 8.7475509e-09 0.059002763 -5.0269341e-09 Loop time of 0.0305113 on 1 procs for 1 steps with 24 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 = -4.67752329035568 -4.67752329035568 -4.67752329035568 Force two-norm initial, final = 0.15481437 0.15481437 Force max component initial, final = 0.11574929 0.11574929 Final line search alpha, max atom move = 6.7495014e-06 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027508 | 0.027508 | 0.027508 | 0.0 | 90.16 Bond | 4.319e-06 | 4.319e-06 | 4.319e-06 | 0.0 | 0.01 Kspace | 4.5957e-05 | 4.5957e-05 | 4.5957e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013493 | 0.0013493 | 0.0013493 | 0.0 | 4.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.102e-06 | 2.102e-06 | 2.102e-06 | 0.0 | 0.01 Other | | 0.001602 | | | 5.25 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 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) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 830 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) = 20.64 | 20.64 | 20.64 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 830 0.0034578039 -4.6775233 -91.157739 -1325.6549 1173.9127 2.7419865e-09 0.059008013 -1.9797647e-09 -4.6775233 -91.157739 -1325.6549 1173.9127 2.7419865e-09 0.059008013 -1.9797647e-09 843 0.0033516418 -4.6775225 -91.329149 -1330.1612 1174.6106 1.820042e-08 0.027047636 4.9563792e-10 -4.6775225 -91.329149 -1330.1612 1174.6106 1.820042e-08 0.027047636 4.9563792e-10 Loop time of 0.0450637 on 1 procs for 13 steps with 24 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 = -4.67752329035625 -4.67752264742077 -4.67752250797289 Force two-norm initial, final = 0.0099964308 0.0099583402 Force max component initial, final = 0.0034578039 0.0033516418 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042686 | 0.042686 | 0.042686 | 0.0 | 94.72 Bond | 4.777e-06 | 4.777e-06 | 4.777e-06 | 0.0 | 0.01 Kspace | 6.7891e-05 | 6.7891e-05 | 6.7891e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021167 | 0.0021167 | 0.0021167 | 0.0 | 4.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001888 | | | 0.42 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (0.074225667 0.044077863 0.10572959) to (5.8698408 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10572959) to (5.8698408 3.5519126 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919023 estimated absolute RMS force accuracy = 2.5402492e-05 estimated relative force accuracy = 1.7641054e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.027027172 -4.6770795 16350.729 15858.055 19460.986 1.7143863e-09 -0.17851003 -1.7064119e-09 -4.6770795 16350.729 15858.055 19460.986 1.7143863e-09 -0.17851003 -1.7064119e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074244317 0.043857474 0.10520094) to (5.8713156 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10520094) to (5.8713156 3.5528051 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918774 estimated absolute RMS force accuracy = 2.5395997e-05 estimated relative force accuracy = 1.7636544e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.025692729 -4.6771082 15502.582 14972.57 18516.029 4.6759673e-09 -0.048471786 -1.6225976e-09 -4.6771082 15502.582 14972.57 18516.029 4.6759673e-09 -0.048471786 -1.6225976e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074262967 0.043868493 0.10522737) to (5.8727904 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.10522737) to (5.8727904 3.5536975 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918525 estimated absolute RMS force accuracy = 2.5389507e-05 estimated relative force accuracy = 1.7632037e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.024359737 -4.6771688 14651.744 14085.265 17573.091 3.5609289e-09 0.057729494 2.8597087e-09 -4.6771688 14651.744 14085.265 17573.091 3.5609289e-09 0.057729494 2.8597087e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074281616 0.043879513 0.1052538) to (5.8742653 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.1052538) to (5.8742653 3.55459 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918277 estimated absolute RMS force accuracy = 2.5383022e-05 estimated relative force accuracy = 1.7627533e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.023041528 -4.6772127 13807.893 13201.843 16635.367 -1.0529202e-08 -0.19713409 5.2691084e-09 -4.6772127 13807.893 13201.843 16635.367 -1.0529202e-08 -0.19713409 5.2691084e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074300266 0.043890532 0.10528024) to (5.8757401 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10528024) to (5.8757401 3.5554824 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918028 estimated absolute RMS force accuracy = 2.5376541e-05 estimated relative force accuracy = 1.7623032e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.02170663 -4.6772301 12969.134 12324.235 15702.244 -1.3566187e-08 -0.044510834 2.3555082e-09 -4.6772301 12969.134 12324.235 15702.244 -1.3566187e-08 -0.044510834 2.3555082e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074318916 0.043901552 0.10530667) to (5.8772149 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.10530667) to (5.8772149 3.5563748 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917779 estimated absolute RMS force accuracy = 2.5370066e-05 estimated relative force accuracy = 1.7618535e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.020377932 -4.6772762 12129.324 11449.698 14769.583 -7.6966725e-10 -0.16540267 -4.4103585e-09 -4.6772762 12129.324 11449.698 14769.583 -7.6966725e-10 -0.16540267 -4.4103585e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074337565 0.043912571 0.1053331) to (5.8786898 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.1053331) to (5.8786898 3.5572673 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891753 estimated absolute RMS force accuracy = 2.5363595e-05 estimated relative force accuracy = 1.7614042e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.019051383 -4.6773216 11293.009 10573.779 13837.156 9.9053821e-09 -0.040221822 -2.6355806e-09 -4.6773216 11293.009 10573.779 13837.156 9.9053821e-09 -0.040221822 -2.6355806e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074356215 0.043923591 0.10535953) to (5.8801646 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10535953) to (5.8801646 3.5581597 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917282 estimated absolute RMS force accuracy = 2.5357129e-05 estimated relative force accuracy = 1.7609551e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.017729034 -4.6773319 10462.846 9706.2404 12917.174 1.9044681e-09 -0.1798235 4.3680418e-09 -4.6773319 10462.846 9706.2404 12917.174 1.9044681e-09 -0.1798235 4.3680418e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92628 ave 92628 max 92628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92628 Ave neighs/atom = 3859.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074374865 0.04393461 0.10538597) to (5.8816394 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.10538597) to (5.8816394 3.5590522 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917033 estimated absolute RMS force accuracy = 2.5350668e-05 estimated relative force accuracy = 1.7605064e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.016553868 -4.6773738 9631.3214 8838.805 11990.848 -6.3770813e-09 -0.24628206 -5.2927521e-09 -4.6773738 9631.3214 8838.805 11990.848 -6.3770813e-09 -0.24628206 -5.2927521e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074393514 0.04394563 0.1054124) to (5.8831143 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.1054124) to (5.8831143 3.5599446 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916785 estimated absolute RMS force accuracy = 2.5344212e-05 estimated relative force accuracy = 1.7600581e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.01546872 -4.6773894 8805.7848 7975.7556 11073.533 6.8015722e-09 -0.029861119 5.5629841e-09 -4.6773894 8805.7848 7975.7556 11073.533 6.8015722e-09 -0.029861119 5.5629841e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074412164 0.043956649 0.10543883) to (5.8845891 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10543883) to (5.8845891 3.560837 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916536 estimated absolute RMS force accuracy = 2.533776e-05 estimated relative force accuracy = 1.7596101e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.014360072 -4.677427 7981.2873 7112.9087 10156.5 -3.1973663e-09 -0.0047356991 9.0641679e-10 -4.677427 7981.2873 7112.9087 10156.5 -3.1973663e-09 -0.0047356991 9.0641679e-10 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92392 ave 92392 max 92392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92392 Ave neighs/atom = 3849.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074430813 0.043967668 0.10546526) to (5.8860639 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.10546526) to (5.8860639 3.5617295 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916288 estimated absolute RMS force accuracy = 2.5331314e-05 estimated relative force accuracy = 1.7591624e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.013232693 -4.6774321 7163.4425 6256.0202 9246.6677 9.0998679e-09 -0.085721997 -9.2317404e-09 -4.6774321 7163.4425 6256.0202 9246.6677 9.0998679e-09 -0.085721997 -9.2317404e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074449463 0.043978688 0.1054917) to (5.8875388 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.1054917) to (5.8875388 3.5626219 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916039 estimated absolute RMS force accuracy = 2.5324872e-05 estimated relative force accuracy = 1.758715e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.012155536 -4.6774452 6345.7138 5403.3689 8336.7213 1.0290006e-10 -0.043588929 -9.6457975e-09 -4.6774452 6345.7138 5403.3689 8336.7213 1.0290006e-10 -0.043588929 -9.6457975e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074468113 0.043989707 0.10551813) to (5.8890136 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10551813) to (5.8890136 3.5635144 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915791 estimated absolute RMS force accuracy = 2.5318435e-05 estimated relative force accuracy = 1.758268e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.011064795 -4.6774901 5528.6897 4548.8373 7428.164 2.0558016e-09 -0.16372101 -2.7957637e-09 -4.6774901 5528.6897 4548.8373 7428.164 2.0558016e-09 -0.16372101 -2.7957637e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074486762 0.044000727 0.10554456) to (5.8904884 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10554456) to (5.8904884 3.5644068 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915543 estimated absolute RMS force accuracy = 2.5312003e-05 estimated relative force accuracy = 1.7578213e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0099291993 -4.6774746 4720.6932 3704.0058 6528.5006 1.9794786e-09 0.11628797 -6.7991455e-09 -4.6774746 4720.6932 3704.0058 6528.5006 1.9794786e-09 0.11628797 -6.7991455e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92240 ave 92240 max 92240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92240 Ave neighs/atom = 3843.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074505412 0.044011746 0.10557099) to (5.8919633 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10557099) to (5.8919633 3.5652992 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915295 estimated absolute RMS force accuracy = 2.5305576e-05 estimated relative force accuracy = 1.757375e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.008851232 -4.6774842 3912.5969 2858.2811 5628.5388 -3.8652655e-09 0.16417403 4.3845237e-09 -4.6774842 3912.5969 2858.2811 5628.5388 -3.8652655e-09 0.16417403 4.3845237e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074524062 0.044022766 0.10559743) to (5.8934381 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10559743) to (5.8934381 3.5661917 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915047 estimated absolute RMS force accuracy = 2.5299153e-05 estimated relative force accuracy = 1.7569289e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0077703545 -4.6775218 3104.2729 2012.2501 4726.3647 -4.2210131e-10 0.069500033 4.0995726e-09 -4.6775218 3104.2729 2012.2501 4726.3647 -4.2210131e-10 0.069500033 4.0995726e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074542711 0.044033785 0.10562386) to (5.8949129 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10562386) to (5.8949129 3.5670841 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914799 estimated absolute RMS force accuracy = 2.5292735e-05 estimated relative force accuracy = 1.7564833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.006640216 -4.6775152 2300.4307 1172.8075 3834.3252 4.0822104e-10 0.14865353 3.7962285e-09 -4.6775152 2300.4307 1172.8075 3834.3252 4.0822104e-10 0.14865353 3.7962285e-09 Loop time of 4.8e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074561361 0.044044805 0.10565029) to (5.8963878 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10565029) to (5.8963878 3.5679766 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914551 estimated absolute RMS force accuracy = 2.5286322e-05 estimated relative force accuracy = 1.7560379e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0055553807 -4.6775127 1501.6286 337.47504 2948.8151 2.0385746e-08 -0.048750515 1.7508768e-10 -4.6775127 1501.6286 337.47504 2948.8151 2.0385746e-08 -0.048750515 1.7508768e-10 Loop time of 5.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074580011 0.044055824 0.10567672) to (5.8978626 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10567672) to (5.8978626 3.568869 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914303 estimated absolute RMS force accuracy = 2.5279914e-05 estimated relative force accuracy = 1.7555929e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0044565332 -4.6775312 704.74542 -499.03829 2055.3002 3.0962271e-10 -0.19499148 -1.0406393e-08 -4.6775312 704.74542 -499.03829 2055.3002 3.0962271e-10 -0.19499148 -1.0406393e-08 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459866 0.044066844 0.10570315) to (5.8993374 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10570315) to (5.8993374 3.5697614 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0033516514 -4.6775225 -91.329149 -1330.1612 1174.6106 1.6912771e-08 0.027047662 2.259524e-09 -4.6775225 -91.329149 -1330.1612 1174.6106 1.6912771e-08 0.027047662 2.259524e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07461731 0.044077863 0.10572959) to (5.9008123 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10572959) to (5.9008123 3.5706539 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913807 estimated absolute RMS force accuracy = 2.5267112e-05 estimated relative force accuracy = 1.7547038e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0024566883 -4.6775272 -883.77002 -2156.9431 293.65624 -1.0713555e-09 -0.16280236 2.2536286e-09 -4.6775272 -883.77002 -2156.9431 293.65624 -1.0713555e-09 -0.16280236 2.2536286e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07463596 0.044088883 0.10575602) to (5.9022871 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10575602) to (5.9022871 3.5715463 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913559 estimated absolute RMS force accuracy = 2.5260718e-05 estimated relative force accuracy = 1.7542598e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0023881357 -4.6775161 -1669.7665 -2980.76 -586.96505 -5.2272012e-11 -0.00015208009 1.1539365e-10 -4.6775161 -1669.7665 -2980.76 -586.96505 -5.2272012e-11 -0.00015208009 1.1539365e-10 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074654609 0.044099902 0.10578245) to (5.9037619 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10578245) to (5.9037619 3.5724388 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913312 estimated absolute RMS force accuracy = 2.5254329e-05 estimated relative force accuracy = 1.7538161e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0034133462 -4.6775077 -2455.7359 -3807.1411 -1459.181 5.4598095e-10 0.12202418 1.76402e-09 -4.6775077 -2455.7359 -3807.1411 -1459.181 5.4598095e-10 0.12202418 1.76402e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 3820.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074673259 0.044110922 0.10580888) to (5.9052368 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10580888) to (5.9052368 3.5733312 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913064 estimated absolute RMS force accuracy = 2.5247945e-05 estimated relative force accuracy = 1.7533727e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0047265892 -4.6775096 -3240.9921 -4625.5843 -2331.0567 7.0883971e-09 -0.25334163 -1.7331544e-09 -4.6775096 -3240.9921 -4625.5843 -2331.0567 7.0883971e-09 -0.25334163 -1.7331544e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074691909 0.044121941 0.10583532) to (5.9067116 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10583532) to (5.9067116 3.5742236 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912816 estimated absolute RMS force accuracy = 2.5241566e-05 estimated relative force accuracy = 1.7529297e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0060390816 -4.6774978 -4021.238 -5439.5012 -3201.5656 8.0694337e-09 -0.018725691 7.7240003e-09 -4.6774978 -4021.238 -5439.5012 -3201.5656 8.0694337e-09 -0.018725691 7.7240003e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074710558 0.04413296 0.10586175) to (5.9081865 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10586175) to (5.9081865 3.5751161 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912569 estimated absolute RMS force accuracy = 2.5235191e-05 estimated relative force accuracy = 1.752487e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0073531992 -4.6774667 -4796.0476 -6252.8743 -4062.5678 -4.5991843e-09 0.13319707 -4.5304018e-09 -4.6774667 -4796.0476 -6252.8743 -4062.5678 -4.5991843e-09 0.13319707 -4.5304018e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074729208 0.04414398 0.10588818) to (5.9096613 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10588818) to (5.9096613 3.5760085 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912321 estimated absolute RMS force accuracy = 2.5228821e-05 estimated relative force accuracy = 1.7520446e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.008665887 -4.6774727 -5573.8465 -7066.6449 -4926.5221 -2.5875044e-09 -0.18374557 1.4961796e-09 -4.6774727 -5573.8465 -7066.6449 -4926.5221 -2.5875044e-09 -0.18374557 1.4961796e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91372 ave 91372 max 91372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91372 Ave neighs/atom = 3807.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074747858 0.044154999 0.10591461) to (5.9111361 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10591461) to (5.9111361 3.576901 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912074 estimated absolute RMS force accuracy = 2.5222456e-05 estimated relative force accuracy = 1.7516026e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.0099790767 -4.6774504 -6345.5401 -7870.6888 -5788.5137 1.0089653e-09 0.022310115 4.4912795e-09 -4.6774504 -6345.5401 -7870.6888 -5788.5137 1.0089653e-09 0.022310115 4.4912795e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074766507 0.044166019 0.10594105) to (5.912611 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10594105) to (5.912611 3.5777934 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911827 estimated absolute RMS force accuracy = 2.5216095e-05 estimated relative force accuracy = 1.7511609e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.011289141 -4.6774198 -7112.2189 -8675.6119 -6642.0292 -1.0532978e-08 -0.039795462 -5.8840753e-09 -4.6774198 -7112.2189 -8675.6119 -6642.0292 -1.0532978e-08 -0.039795462 -5.8840753e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074785157 0.044177038 0.10596748) to (5.9140858 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10596748) to (5.9140858 3.5786858 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911579 estimated absolute RMS force accuracy = 2.5209739e-05 estimated relative force accuracy = 1.7507195e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.012600528 -4.6774009 -7880.6125 -9478.3142 -7494.8439 6.0025516e-09 -0.028266793 3.1289953e-09 -4.6774009 -7880.6125 -9478.3142 -7494.8439 6.0025516e-09 -0.028266793 3.1289953e-09 Loop time of 4.9e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074803807 0.044188058 0.10599391) to (5.9155606 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10599391) to (5.9155606 3.5795783 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911332 estimated absolute RMS force accuracy = 2.5203388e-05 estimated relative force accuracy = 1.7502785e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.013910864 -4.677383 -8642.3962 -10276.489 -8346.8721 1.5590477e-10 -0.048191739 1.9255135e-09 -4.677383 -8642.3962 -10276.489 -8346.8721 1.5590477e-10 -0.048191739 1.9255135e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074822456 0.044199077 0.10602034) to (5.9170355 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10602034) to (5.9170355 3.5804707 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911085 estimated absolute RMS force accuracy = 2.5197042e-05 estimated relative force accuracy = 1.7498377e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.015223682 -4.6773645 -9405.7155 -11074.652 -9197.7866 3.2326857e-10 0.1551225 -3.7243704e-09 -4.6773645 -9405.7155 -11074.652 -9197.7866 3.2326857e-10 0.1551225 -3.7243704e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90948 ave 90948 max 90948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90948 Ave neighs/atom = 3789.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074841106 0.044210097 0.10604678) to (5.9185103 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10604678) to (5.9185103 3.5813632 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910838 estimated absolute RMS force accuracy = 2.5190701e-05 estimated relative force accuracy = 1.7493973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.016528963 -4.6773126 -10161.1 -11865.31 -10036.047 -1.0727568e-08 -0.12054328 3.7612847e-10 -4.6773126 -10161.1 -11865.31 -10036.047 -1.0727568e-08 -0.12054328 3.7612847e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074859756 0.044221116 0.10607321) to (5.9199851 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10607321) to (5.9199851 3.5822556 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910591 estimated absolute RMS force accuracy = 2.5184364e-05 estimated relative force accuracy = 1.7489573e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.017838769 -4.6772979 -10917.655 -12657.013 -10883.173 1.1981857e-09 0.0057431819 1.388793e-08 -4.6772979 -10917.655 -12657.013 -10883.173 1.1981857e-09 0.0057431819 1.388793e-08 Loop time of 3.71e-07 on 1 procs for 0 steps with 24 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90756 ave 90756 max 90756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90756 Ave neighs/atom = 3781.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074878405 0.044232136 0.10609964) to (5.92146 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10609964) to (5.92146 3.583148 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910344 estimated absolute RMS force accuracy = 2.5178032e-05 estimated relative force accuracy = 1.7485175e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.019150987 -4.6772703 -11671.483 -13445.335 -11721.805 1.0883387e-09 -0.051031064 2.9740609e-09 -4.6772703 -11671.483 -13445.335 -11721.805 1.0883387e-09 -0.051031064 2.9740609e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90668 ave 90668 max 90668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90668 Ave neighs/atom = 3777.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074897055 0.044243155 0.10612607) to (5.9229348 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10612607) to (5.9229348 3.5840405 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910097 estimated absolute RMS force accuracy = 2.5171704e-05 estimated relative force accuracy = 1.7480781e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.020451765 -4.6772239 -12418.862 -14228.796 -12554.126 -6.4220822e-09 -0.074946077 -4.0266117e-09 -4.6772239 -12418.862 -14228.796 -12554.126 -6.4220822e-09 -0.074946077 -4.0266117e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074915705 0.044254175 0.10615251) to (5.9244096 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10615251) to (5.9244096 3.5849329 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890985 estimated absolute RMS force accuracy = 2.5165382e-05 estimated relative force accuracy = 1.747639e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.021760731 -4.67718 -13168.821 -15009.351 -13383.813 5.7135548e-09 -0.036424325 3.2147435e-09 -4.67718 -13168.821 -15009.351 -13383.813 5.7135548e-09 -0.036424325 3.2147435e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074934354 0.044265194 0.10617894) to (5.9258845 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10617894) to (5.9258845 3.5858254 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909603 estimated absolute RMS force accuracy = 2.5159064e-05 estimated relative force accuracy = 1.7472003e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.023065105 -4.6771576 -13911.908 -15792.775 -14220.667 4.3574085e-09 -0.019043586 -1.3144313e-09 -4.6771576 -13911.908 -15792.775 -14220.667 4.3574085e-09 -0.019043586 -1.3144313e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074953004 0.044276214 0.10620537) to (5.9273593 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.10620537) to (5.9273593 3.5867178 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909357 estimated absolute RMS force accuracy = 2.515275e-05 estimated relative force accuracy = 1.7467618e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.024372336 -4.6771077 -14654.16 -16566.237 -15043.02 -5.8880229e-10 0.034876502 -3.4062706e-09 -4.6771077 -14654.16 -16566.237 -15043.02 -5.8880229e-10 0.034876502 -3.4062706e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074971654 0.044287233 0.1062318) to (5.9288341 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.1062318) to (5.9288341 3.5876102 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890911 estimated absolute RMS force accuracy = 2.5146442e-05 estimated relative force accuracy = 1.7463237e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 843 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 843 0.02567602 -4.6770578 -15393.023 -17337.561 -15861.445 -5.4989806e-09 -0.22648186 -5.0127871e-09 -4.6770578 -15393.023 -17337.561 -15861.445 -5.4989806e-09 -0.22648186 -5.0127871e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 82.293244563056816787 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07459866 0.044298252 0.10625824) to (5.8993374 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10625824) to (5.8993374 3.5697614 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 843 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 843 0 -4.6775225 -91.329149 -1330.1612 1174.6106 1.0418674e-08 0.027047485 3.6394881e-09 -4.6775225 -91.329149 -1330.1612 1174.6106 1.0418674e-08 0.027047485 3.6394881e-09 844 0 -4.6775225 -91.329149 -1330.1612 1174.6106 1.0072841e-08 0.027047486 4.2460233e-09 -4.6775225 -91.329149 -1330.1612 1174.6106 1.0072841e-08 0.027047486 4.2460233e-09 Loop time of 0.0299295 on 1 procs for 1 steps with 24 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 = -4.67752250797228 -4.67752250797228 -4.67752250797228 Force two-norm initial, final = 0.15514882 0.15514882 Force max component initial, final = 0.11614275 0.11614275 Final line search alpha, max atom move = 6.7266357e-06 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026878 | 0.026878 | 0.026878 | 0.0 | 89.80 Bond | 4.309e-06 | 4.309e-06 | 4.309e-06 | 0.0 | 0.01 Kspace | 4.2708e-05 | 4.2708e-05 | 4.2708e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014309 | 0.0014309 | 0.0014309 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.983e-06 | 1.983e-06 | 1.983e-06 | 0.0 | 0.01 Other | | 0.001572 | | | 5.25 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 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) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 844 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) = 20.64 | 20.64 | 20.64 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 844 0.0033516466 -4.6775225 -91.332324 -1330.1612 1174.593 1.0797702e-08 0.027049647 4.1497695e-09 -4.6775225 -91.332324 -1330.1612 1174.593 1.0797702e-08 0.027049647 4.1497695e-09 856 0.0034049928 -4.6775209 -91.535643 -1333.5973 1175.4394 -4.4516015e-09 0.071523541 2.3332074e-09 -4.6775209 -91.535643 -1333.5973 1175.4394 -4.4516015e-09 0.071523541 2.3332074e-09 Loop time of 0.0434906 on 1 procs for 12 steps with 24 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 = -4.67752250797349 -4.67752275856164 -4.67752086657258 Force two-norm initial, final = 0.0099583479 0.0099413125 Force max component initial, final = 0.0033516466 0.0034049928 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 | 0.041105 | 0.041105 | 0.041105 | 0.0 | 94.51 Bond | 4.529e-06 | 4.529e-06 | 4.529e-06 | 0.0 | 0.01 Kspace | 6.5119e-05 | 6.5119e-05 | 6.5119e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021347 | 0.0021347 | 0.0021347 | 0.0 | 4.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001813 | | | 0.42 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (0.074225667 0.044077863 0.10572959) to (5.8698408 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10572959) to (5.8698408 3.5519126 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3069021e-15) triclinic box = (0.074225667 0.043857474 0.10520094) to (5.8698408 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919023 estimated absolute RMS force accuracy = 2.5402492e-05 estimated relative force accuracy = 1.7641054e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.027037653 -4.6770795 16350.61 15853.934 19461.742 -3.7558479e-09 0.11149537 6.4942397e-09 -4.6770795 16350.61 15853.934 19461.742 -3.7558479e-09 0.11149537 6.4942397e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074244317 0.043857474 0.10520094) to (5.8713156 3.5519126 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10520094) to (5.8713156 3.5528051 6.8832001) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5025747e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3811432e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3003676e-15) triclinic box = (0.074244317 0.043868493 0.10522737) to (5.8713156 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918774 estimated absolute RMS force accuracy = 2.5395997e-05 estimated relative force accuracy = 1.7636544e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.025704586 -4.677109 15501.603 14968.546 18516.673 5.0493881e-10 -0.024770348 9.8797356e-10 -4.677109 15501.603 14968.546 18516.673 5.0493881e-10 -0.024770348 9.8797356e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074262967 0.043868493 0.10522737) to (5.8727904 3.5528051 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.10522737) to (5.8727904 3.5536975 6.8849296) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5032035e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3829978e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3006943e-15) triclinic box = (0.074262967 0.043879513 0.1052538) to (5.8727904 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918525 estimated absolute RMS force accuracy = 2.5389507e-05 estimated relative force accuracy = 1.7632037e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.024371663 -4.6771676 14651.332 14081.552 17573.686 -1.1673331e-09 -0.045442708 7.290549e-09 -4.6771676 14651.332 14081.552 17573.686 -1.1673331e-09 -0.045442708 7.290549e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92980 ave 92980 max 92980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92980 Ave neighs/atom = 3874.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074281616 0.043879513 0.1052538) to (5.8742653 3.5536975 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.1052538) to (5.8742653 3.55459 6.886659) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5038323e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3848523e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3010211e-15) triclinic box = (0.074281616 0.043890532 0.10528024) to (5.8742653 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918277 estimated absolute RMS force accuracy = 2.5383022e-05 estimated relative force accuracy = 1.7627533e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.02305376 -4.6772134 13807.215 13198.089 16635.897 9.2340168e-09 -0.10708735 2.4524382e-09 -4.6772134 13807.215 13198.089 16635.897 9.2340168e-09 -0.10708735 2.4524382e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074300266 0.043890532 0.10528024) to (5.8757401 3.55459 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10528024) to (5.8757401 3.5554824 6.8883885) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5044611e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3867069e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3013478e-15) triclinic box = (0.074300266 0.043901552 0.10530667) to (5.8757401 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918028 estimated absolute RMS force accuracy = 2.5376541e-05 estimated relative force accuracy = 1.7623032e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.02171777 -4.6772292 12968.62 12320.625 15702.827 -3.373733e-09 -0.00014178179 5.1480401e-09 -4.6772292 12968.62 12320.625 15702.827 -3.373733e-09 -0.00014178179 5.1480401e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074318916 0.043901552 0.10530667) to (5.8772149 3.5554824 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.10530667) to (5.8772149 3.5563748 6.8901179) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5050899e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.3885615e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3016745e-15) triclinic box = (0.074318916 0.043912571 0.1053331) to (5.8772149 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917779 estimated absolute RMS force accuracy = 2.5370066e-05 estimated relative force accuracy = 1.7618535e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.020390452 -4.6772771 12128.871 11445.591 14770.284 1.8824361e-09 0.095442489 -5.9694182e-09 -4.6772771 12128.871 11445.591 14770.284 1.8824361e-09 0.095442489 -5.9694182e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074337565 0.043912571 0.1053331) to (5.8786898 3.5563748 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.1053331) to (5.8786898 3.5572673 6.8918474) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5057187e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.390416e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.3020012e-15) triclinic box = (0.074337565 0.043923591 0.10535953) to (5.8786898 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891753 estimated absolute RMS force accuracy = 2.5363595e-05 estimated relative force accuracy = 1.7614042e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.019063715 -4.6773212 11292.393 10569.908 13837.943 1.0814805e-08 -0.038144264 7.8453093e-09 -4.6773212 11292.393 10569.908 13837.943 1.0814805e-08 -0.038144264 7.8453093e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92672 ave 92672 max 92672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92672 Ave neighs/atom = 3861.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074356215 0.043923591 0.10535953) to (5.8801646 3.5572673 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10535953) to (5.8801646 3.5581597 6.8935768) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5063474e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3922706e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.302328e-15) triclinic box = (0.074356215 0.04393461 0.10538597) to (5.8801646 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917282 estimated absolute RMS force accuracy = 2.5357129e-05 estimated relative force accuracy = 1.7609551e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.017740869 -4.6773343 10462.302 9701.9825 12917.575 3.782616e-09 -0.012066783 2.3169548e-10 -4.6773343 10462.302 9701.9825 12917.575 3.782616e-09 -0.012066783 2.3169548e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92628 ave 92628 max 92628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92628 Ave neighs/atom = 3859.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074374865 0.04393461 0.10538597) to (5.8816394 3.5581597 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.10538597) to (5.8816394 3.5590522 6.8953063) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.5069762e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3941251e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3026547e-15) triclinic box = (0.074374865 0.04394563 0.1054124) to (5.8816394 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917033 estimated absolute RMS force accuracy = 2.5350668e-05 estimated relative force accuracy = 1.7605064e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.016605734 -4.6773746 9630.6722 8834.8923 11991.568 6.5386145e-10 -0.099306295 3.5053957e-09 -4.6773746 9630.6722 8834.8923 11991.568 6.5386145e-10 -0.099306295 3.5053957e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92568 ave 92568 max 92568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92568 Ave neighs/atom = 3857 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074393514 0.04394563 0.1054124) to (5.8831143 3.5590522 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.1054124) to (5.8831143 3.5599446 6.8970357) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.507605e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3959797e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3029814e-15) triclinic box = (0.074393514 0.043956649 0.10543883) to (5.8831143 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916785 estimated absolute RMS force accuracy = 2.5344212e-05 estimated relative force accuracy = 1.7600581e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.015522435 -4.6773896 8805.0121 7972.0725 11073.933 -8.0710211e-09 0.045391124 3.7171389e-09 -4.6773896 8805.0121 7972.0725 11073.933 -8.0710211e-09 0.045391124 3.7171389e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074412164 0.043956649 0.10543883) to (5.8845891 3.5599446 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10543883) to (5.8845891 3.560837 6.8987652) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5082338e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3978342e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3033081e-15) triclinic box = (0.074412164 0.043967668 0.10546526) to (5.8845891 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916536 estimated absolute RMS force accuracy = 2.533776e-05 estimated relative force accuracy = 1.7596101e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.014411663 -4.6774271 7981.0957 7108.8667 10157.011 1.7617206e-08 -0.059980281 4.4820932e-09 -4.6774271 7981.0957 7108.8667 10157.011 1.7617206e-08 -0.059980281 4.4820932e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92392 ave 92392 max 92392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92392 Ave neighs/atom = 3849.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074430813 0.043967668 0.10546526) to (5.8860639 3.560837 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.10546526) to (5.8860639 3.5617295 6.9004946) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5088626e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.3996888e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3036349e-15) triclinic box = (0.074430813 0.043978688 0.1054917) to (5.8860639 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916288 estimated absolute RMS force accuracy = 2.5331314e-05 estimated relative force accuracy = 1.7591624e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.013284131 -4.6774316 7163.2845 6252.2293 9247.2465 -1.0688091e-08 0.099611631 8.7145509e-10 -4.6774316 7163.2845 6252.2293 9247.2465 -1.0688091e-08 0.099611631 8.7145509e-10 Loop time of 3.71e-07 on 1 procs for 0 steps with 24 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.71e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074449463 0.043978688 0.1054917) to (5.8875388 3.5617295 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.1054917) to (5.8875388 3.5626219 6.9022241) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5094914e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4015434e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3039616e-15) triclinic box = (0.074449463 0.043989707 0.10551813) to (5.8875388 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916039 estimated absolute RMS force accuracy = 2.5324872e-05 estimated relative force accuracy = 1.758715e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.012209421 -4.6774458 6345.0956 5399.0563 8337.1481 1.4778601e-09 0.046545408 3.5494035e-09 -4.6774458 6345.0956 5399.0563 8337.1481 1.4778601e-09 0.046545408 3.5494035e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92300 ave 92300 max 92300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92300 Ave neighs/atom = 3845.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074468113 0.043989707 0.10551813) to (5.8890136 3.5626219 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10551813) to (5.8890136 3.5635144 6.9039535) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.5101202e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4033979e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.3042883e-15) triclinic box = (0.074468113 0.044000727 0.10554456) to (5.8890136 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915791 estimated absolute RMS force accuracy = 2.5318435e-05 estimated relative force accuracy = 1.758268e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.01111953 -4.6774897 5528.2199 4544.829 7428.8427 -1.0697321e-08 0.064222607 2.4309382e-09 -4.6774897 5528.2199 4544.829 7428.8427 -1.0697321e-08 0.064222607 2.4309382e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074486762 0.044000727 0.10554456) to (5.8904884 3.5635144 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10554456) to (5.8904884 3.5644068 6.9056829) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.510749e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.4052525e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.304615e-15) triclinic box = (0.074486762 0.044011746 0.10557099) to (5.8904884 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915543 estimated absolute RMS force accuracy = 2.5312003e-05 estimated relative force accuracy = 1.7578213e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.009981936 -4.6774725 4720.7037 3700.4092 6529.1978 -3.4601406e-09 -0.047968734 -3.8543422e-09 -4.6774725 4720.7037 3700.4092 6529.1978 -3.4601406e-09 -0.047968734 -3.8543422e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92240 ave 92240 max 92240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92240 Ave neighs/atom = 3843.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074505412 0.044011746 0.10557099) to (5.8919633 3.5644068 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10557099) to (5.8919633 3.5652992 6.9074124) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5113777e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.407107e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3049418e-15) triclinic box = (0.074505412 0.044022766 0.10559743) to (5.8919633 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915295 estimated absolute RMS force accuracy = 2.5305576e-05 estimated relative force accuracy = 1.757375e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0089040374 -4.6774835 3911.9188 2854.8425 5629.3159 -9.607115e-09 -0.069645947 1.4964577e-09 -4.6774835 3911.9188 2854.8425 5629.3159 -9.607115e-09 -0.069645947 1.4964577e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074524062 0.044022766 0.10559743) to (5.8934381 3.5652992 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10559743) to (5.8934381 3.5661917 6.9091418) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5120065e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4089616e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3052685e-15) triclinic box = (0.074524062 0.044033785 0.10562386) to (5.8934381 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915047 estimated absolute RMS force accuracy = 2.5299153e-05 estimated relative force accuracy = 1.7569289e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0078236231 -4.6775211 3103.6616 2008.5864 4726.9788 -1.3741992e-08 -0.021662731 -8.0563818e-10 -4.6775211 3103.6616 2008.5864 4726.9788 -1.3741992e-08 -0.021662731 -8.0563818e-10 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92116 ave 92116 max 92116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92116 Ave neighs/atom = 3838.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074542711 0.044033785 0.10562386) to (5.8949129 3.5661917 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10562386) to (5.8949129 3.5670841 6.9108713) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5126353e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4108162e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3055952e-15) triclinic box = (0.074542711 0.044044805 0.10565029) to (5.8949129 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914799 estimated absolute RMS force accuracy = 2.5292735e-05 estimated relative force accuracy = 1.7564833e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0066944489 -4.677516 2300.2393 1168.5798 3834.8436 1.1744765e-08 0.006375172 2.0343536e-09 -4.677516 2300.2393 1168.5798 3834.8436 1.1744765e-08 0.006375172 2.0343536e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92020 ave 92020 max 92020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92020 Ave neighs/atom = 3834.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074561361 0.044044805 0.10565029) to (5.8963878 3.5670841 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10565029) to (5.8963878 3.5679766 6.9126007) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5132641e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4126707e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3059219e-15) triclinic box = (0.074561361 0.044055824 0.10567672) to (5.8963878 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914551 estimated absolute RMS force accuracy = 2.5286322e-05 estimated relative force accuracy = 1.7560379e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0056076734 -4.6775117 1501.0106 334.29166 2949.3644 1.6238692e-09 -0.18449771 -1.7655735e-09 -4.6775117 1501.0106 334.29166 2949.3644 1.6238692e-09 -0.18449771 -1.7655735e-09 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91996 ave 91996 max 91996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91996 Ave neighs/atom = 3833.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074580011 0.044055824 0.10567672) to (5.8978626 3.5679766 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10567672) to (5.8978626 3.568869 6.9143302) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5138929e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4145253e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3062487e-15) triclinic box = (0.074580011 0.044066844 0.10570315) to (5.8978626 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914303 estimated absolute RMS force accuracy = 2.5279914e-05 estimated relative force accuracy = 1.7555929e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0045109909 -4.6775285 704.72439 -501.93216 2056.2283 -4.8254527e-09 0.10956562 -2.7195362e-09 -4.6775285 704.72439 -501.93216 2056.2283 -4.8254527e-09 0.10956562 -2.7195362e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91904 ave 91904 max 91904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91904 Ave neighs/atom = 3829.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07459866 0.044066844 0.10570315) to (5.8993374 3.568869 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10570315) to (5.8993374 3.5697614 6.9160596) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5145217e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4163798e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3065754e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.003404988 -4.6775209 -91.535643 -1333.5973 1175.4394 3.9889321e-09 0.071523387 2.9770367e-09 -4.6775209 -91.535643 -1333.5973 1175.4394 3.9889321e-09 0.071523387 2.9770367e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07461731 0.044077863 0.10572959) to (5.9008123 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10572959) to (5.9008123 3.5706539 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.4182344e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3069021e-15) triclinic box = (0.07461731 0.044088883 0.10575602) to (5.9008123 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913807 estimated absolute RMS force accuracy = 2.5267112e-05 estimated relative force accuracy = 1.7547038e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0023297476 -4.6775265 -884.07493 -2160.7369 294.63587 -9.5299958e-09 -0.070291485 6.8226058e-09 -4.6775265 -884.07493 -2160.7369 294.63587 -9.5299958e-09 -0.070291485 6.8226058e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07463596 0.044088883 0.10575602) to (5.9022871 3.5706539 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10575602) to (5.9022871 3.5715463 6.9195185) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.5157793e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.420089e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3072288e-15) triclinic box = (0.07463596 0.044099902 0.10578245) to (5.9022871 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913559 estimated absolute RMS force accuracy = 2.5260718e-05 estimated relative force accuracy = 1.7542598e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0022584383 -4.6775161 -1670.3303 -2983.9375 -586.38136 -4.1431396e-09 0.11692515 -4.4387972e-09 -4.6775161 -1670.3303 -2983.9375 -586.38136 -4.1431396e-09 0.11692515 -4.4387972e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074654609 0.044099902 0.10578245) to (5.9037619 3.5715463 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10578245) to (5.9037619 3.5724388 6.921248) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.516408e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4219435e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3075556e-15) triclinic box = (0.074654609 0.044110922 0.10580888) to (5.9037619 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913312 estimated absolute RMS force accuracy = 2.5254329e-05 estimated relative force accuracy = 1.7538161e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0033992294 -4.6775075 -2456.0525 -3810.9029 -1458.5331 -1.2978364e-08 -0.019271977 2.7136987e-09 -4.6775075 -2456.0525 -3810.9029 -1458.5331 -1.2978364e-08 -0.019271977 2.7136987e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91692 ave 91692 max 91692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91692 Ave neighs/atom = 3820.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074673259 0.044110922 0.10580888) to (5.9052368 3.5724388 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10580888) to (5.9052368 3.5733312 6.9229774) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5170368e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4237981e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.3078823e-15) triclinic box = (0.074673259 0.044121941 0.10583532) to (5.9052368 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913064 estimated absolute RMS force accuracy = 2.5247945e-05 estimated relative force accuracy = 1.7533727e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0047144963 -4.6775089 -3241.1862 -4629.1388 -2330.3547 2.5212194e-09 -0.12372407 1.445035e-09 -4.6775089 -3241.1862 -4629.1388 -2330.3547 2.5212194e-09 -0.12372407 1.445035e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074691909 0.044121941 0.10583532) to (5.9067116 3.5733312 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10583532) to (5.9067116 3.5742236 6.9247069) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5176656e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4256526e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.308209e-15) triclinic box = (0.074691909 0.04413296 0.10586175) to (5.9067116 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912816 estimated absolute RMS force accuracy = 2.5241566e-05 estimated relative force accuracy = 1.7529297e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0060248165 -4.6774973 -4022.0415 -5442.8433 -3201.2701 2.0948856e-09 0.12401825 -1.1049118e-08 -4.6774973 -4022.0415 -5442.8433 -3201.2701 2.0948856e-09 0.12401825 -1.1049118e-08 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91588 ave 91588 max 91588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91588 Ave neighs/atom = 3816.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074710558 0.04413296 0.10586175) to (5.9081865 3.5742236 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10586175) to (5.9081865 3.5751161 6.9264363) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5182944e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4275072e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3085357e-15) triclinic box = (0.074710558 0.04414398 0.10588818) to (5.9081865 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912569 estimated absolute RMS force accuracy = 2.5235191e-05 estimated relative force accuracy = 1.752487e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.00733975 -4.677466 -4796.5271 -6256.6854 -4061.926 5.523383e-09 0.1072346 6.1719013e-09 -4.677466 -4796.5271 -6256.6854 -4061.926 5.523383e-09 0.1072346 6.1719013e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91532 ave 91532 max 91532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91532 Ave neighs/atom = 3813.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074729208 0.04414398 0.10588818) to (5.9096613 3.5751161 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10588818) to (5.9096613 3.5760085 6.9281658) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.5189232e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4293617e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3088625e-15) triclinic box = (0.074729208 0.044154999 0.10591461) to (5.9096613 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912321 estimated absolute RMS force accuracy = 2.5228821e-05 estimated relative force accuracy = 1.7520446e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0086527316 -4.6774721 -5574.4928 -7070.3979 -4925.8474 -5.3215446e-09 -0.05271054 2.9469719e-09 -4.6774721 -5574.4928 -7070.3979 -4925.8474 -5.3215446e-09 -0.05271054 2.9469719e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91372 ave 91372 max 91372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91372 Ave neighs/atom = 3807.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074747858 0.044154999 0.10591461) to (5.9111361 3.5760085 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10591461) to (5.9111361 3.576901 6.9298952) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.519552e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4312163e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3091892e-15) triclinic box = (0.074747858 0.044166019 0.10594105) to (5.9111361 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912074 estimated absolute RMS force accuracy = 2.5222456e-05 estimated relative force accuracy = 1.7516026e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.0099666003 -4.6774517 -6346.1589 -7875.0701 -5788.0599 5.210977e-09 0.24546515 2.380408e-09 -4.6774517 -6346.1589 -7875.0701 -5788.0599 5.210977e-09 0.24546515 2.380408e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074766507 0.044166019 0.10594105) to (5.912611 3.576901 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10594105) to (5.912611 3.5777934 6.9316247) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5201808e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4330709e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3095159e-15) triclinic box = (0.074766507 0.044177038 0.10596748) to (5.912611 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911827 estimated absolute RMS force accuracy = 2.5216095e-05 estimated relative force accuracy = 1.7511609e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.011274072 -4.6774221 -7113.1746 -8680.0129 -6641.7874 -6.5466396e-09 0.05943551 -3.8634031e-09 -4.6774221 -7113.1746 -8680.0129 -6641.7874 -6.5466396e-09 0.05943551 -3.8634031e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074785157 0.044177038 0.10596748) to (5.9140858 3.5777934 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10596748) to (5.9140858 3.5786858 6.9333541) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5208096e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.4349254e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3098427e-15) triclinic box = (0.074785157 0.044188058 0.10599391) to (5.9140858 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911579 estimated absolute RMS force accuracy = 2.5209739e-05 estimated relative force accuracy = 1.7507195e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.012588211 -4.677401 -7881.2706 -9482.2763 -7494.4794 1.0950483e-09 -0.23010459 -3.7634283e-09 -4.677401 -7881.2706 -9482.2763 -7494.4794 1.0950483e-09 -0.23010459 -3.7634283e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074803807 0.044188058 0.10599391) to (5.9155606 3.5786858 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10599391) to (5.9155606 3.5795783 6.9350836) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5214383e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.43678e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3101694e-15) triclinic box = (0.074803807 0.044199077 0.10602034) to (5.9155606 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911332 estimated absolute RMS force accuracy = 2.5203388e-05 estimated relative force accuracy = 1.7502785e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.013895237 -4.6773817 -8642.9375 -10279.931 -8345.5286 -8.2452044e-09 -0.065347691 7.2136348e-09 -4.6773817 -8642.9375 -10279.931 -8345.5286 -8.2452044e-09 -0.065347691 7.2136348e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074822456 0.044199077 0.10602034) to (5.9170355 3.5795783 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10602034) to (5.9170355 3.5804707 6.936813) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5220671e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4386345e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3104961e-15) triclinic box = (0.074822456 0.044210097 0.10604678) to (5.9170355 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911085 estimated absolute RMS force accuracy = 2.5197042e-05 estimated relative force accuracy = 1.7498377e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.015211107 -4.6773649 -9406.5724 -11078.069 -9197.2608 -6.6608771e-09 0.019186826 -1.7345005e-09 -4.6773649 -9406.5724 -11078.069 -9197.2608 -6.6608771e-09 0.019186826 -1.7345005e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90948 ave 90948 max 90948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90948 Ave neighs/atom = 3789.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074841106 0.044210097 0.10604678) to (5.9185103 3.5804707 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10604678) to (5.9185103 3.5813632 6.9385424) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5226959e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4404891e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3108228e-15) triclinic box = (0.074841106 0.044221116 0.10607321) to (5.9185103 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910838 estimated absolute RMS force accuracy = 2.5190701e-05 estimated relative force accuracy = 1.7493973e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.016513844 -4.6773132 -10161.458 -11869.227 -10035.666 4.8176036e-09 -0.069857871 -1.2854031e-09 -4.6773132 -10161.458 -11869.227 -10035.666 4.8176036e-09 -0.069857871 -1.2854031e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074859756 0.044221116 0.10607321) to (5.9199851 3.5813632 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10607321) to (5.9199851 3.5822556 6.9402719) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5233247e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4423437e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3111496e-15) triclinic box = (0.074859756 0.044232136 0.10609964) to (5.9199851 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910591 estimated absolute RMS force accuracy = 2.5184364e-05 estimated relative force accuracy = 1.7489573e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.017825241 -4.6772968 -10918.142 -12660.335 -10882.372 1.508191e-09 -0.088276926 3.9702626e-09 -4.6772968 -10918.142 -12660.335 -10882.372 1.508191e-09 -0.088276926 3.9702626e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90756 ave 90756 max 90756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90756 Ave neighs/atom = 3781.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074878405 0.044232136 0.10609964) to (5.92146 3.5822556 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10609964) to (5.92146 3.583148 6.9420013) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5239535e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4441982e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.3114763e-15) triclinic box = (0.074878405 0.044243155 0.10612607) to (5.92146 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910344 estimated absolute RMS force accuracy = 2.5178032e-05 estimated relative force accuracy = 1.7485175e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.01913668 -4.6772694 -11671.773 -13448.639 -11720.926 -6.0901319e-09 -0.020591484 -6.5532994e-09 -4.6772694 -11671.773 -13448.639 -11720.926 -6.0901319e-09 -0.020591484 -6.5532994e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 24 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90668 ave 90668 max 90668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90668 Ave neighs/atom = 3777.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074897055 0.044243155 0.10612607) to (5.9229348 3.583148 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10612607) to (5.9229348 3.5840405 6.9437308) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5245823e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4460528e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.311803e-15) triclinic box = (0.074897055 0.044254175 0.10615251) to (5.9229348 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910097 estimated absolute RMS force accuracy = 2.5171704e-05 estimated relative force accuracy = 1.7480781e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.020437344 -4.6772237 -12419.239 -14232.292 -12553.729 -1.3214011e-10 -0.024702247 1.6932956e-09 -4.6772237 -12419.239 -14232.292 -12553.729 -1.3214011e-10 -0.024702247 1.6932956e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90564 ave 90564 max 90564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90564 Ave neighs/atom = 3773.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074915705 0.044254175 0.10615251) to (5.9244096 3.5840405 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10615251) to (5.9244096 3.5849329 6.9454602) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5252111e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4479073e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3121297e-15) triclinic box = (0.074915705 0.044265194 0.10617894) to (5.9244096 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890985 estimated absolute RMS force accuracy = 2.5165382e-05 estimated relative force accuracy = 1.747639e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.021746578 -4.6771797 -13169.114 -15012.767 -13383.159 -1.2443505e-08 0.051913753 4.9877123e-09 -4.6771797 -13169.114 -15012.767 -13383.159 -1.2443505e-08 0.051913753 4.9877123e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074934354 0.044265194 0.10617894) to (5.9258845 3.5849329 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10617894) to (5.9258845 3.5858254 6.9471897) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5258399e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4497619e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3124565e-15) triclinic box = (0.074934354 0.044276214 0.10620537) to (5.9258845 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909603 estimated absolute RMS force accuracy = 2.5159064e-05 estimated relative force accuracy = 1.7472003e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.023050673 -4.6771595 -13912.583 -15796.995 -14220.584 -5.2329753e-09 0.037871999 -2.6802493e-09 -4.6771595 -13912.583 -15796.995 -14220.584 -5.2329753e-09 0.037871999 -2.6802493e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074953004 0.044276214 0.10620537) to (5.9273593 3.5858254 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.10620537) to (5.9273593 3.5867178 6.9489191) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5264687e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.4516164e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3127832e-15) triclinic box = (0.074953004 0.044287233 0.1062318) to (5.9273593 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909357 estimated absolute RMS force accuracy = 2.515275e-05 estimated relative force accuracy = 1.7467618e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.024358022 -4.6771097 -14654.92 -16570.191 -15042.714 -8.655748e-09 -0.038457933 -4.359e-09 -4.6771097 -14654.92 -16570.191 -15042.714 -8.655748e-09 -0.038457933 -4.359e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074971654 0.044287233 0.1062318) to (5.9288341 3.5867178 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.1062318) to (5.9288341 3.5876102 6.9506486) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5270974e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.453471e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3131099e-15) triclinic box = (0.074971654 0.044298252 0.10625824) to (5.9288341 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890911 estimated absolute RMS force accuracy = 2.5146442e-05 estimated relative force accuracy = 1.7463237e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 856 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 856 0.025662231 -4.6770565 -15393.128 -17340.738 -15860.812 1.9192336e-09 -0.060765658 -4.8508113e-09 -4.6770565 -15393.128 -17340.738 -15860.812 1.9192336e-09 -0.060765658 -4.8508113e-09 Loop time of 3.5e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90308 ave 90308 max 90308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90308 Ave neighs/atom = 3762.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 83.231194819485935454 found at scale 1 at step number 0 Changing box ... triclinic box = (0.07459866 0.044298252 0.10625824) to (5.8993374 3.5876102 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10625824) to (5.8993374 3.5697614 6.952378) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5277262e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4553256e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3134366e-15) triclinic box = (0.07459866 0.044077863 0.10572959) to (5.8993374 3.5697614 6.9177891) with tilt (2.5151505e-16 -7.4182344e-08 1.3069021e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914055 estimated absolute RMS force accuracy = 2.5273511e-05 estimated relative force accuracy = 1.7551482e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 856 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 856 0 -4.6775209 -91.535643 -1333.5973 1175.4394 -3.6275466e-09 0.071523471 4.811711e-09 -4.6775209 -91.535643 -1333.5973 1175.4394 -3.6275466e-09 0.071523471 4.811711e-09 859 0 -4.6775213 -85.963484 -1263.0587 1121.1219 2.9952324e-09 -0.20175795 -2.8416182e-09 -4.6775213 -85.963484 -1263.0587 1121.1219 2.9952324e-09 -0.20175795 -2.8416182e-09 Loop time of 0.0498477 on 1 procs for 3 steps with 24 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 = -4.6775208665708 -4.67752129115276 -4.67752129115276 Force two-norm initial, final = 0.15542246 0.14765205 Force max component initial, final = 0.11644278 0.11028821 Final line search alpha, max atom move = 7.0837128e-06 7.8125e-07 Iterations, force evaluations = 3 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044745 | 0.044745 | 0.044745 | 0.0 | 89.76 Bond | 7.164e-06 | 7.164e-06 | 7.164e-06 | 0.0 | 0.01 Kspace | 7.0754e-05 | 7.0754e-05 | 7.0754e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022456 | 0.0022456 | 0.0022456 | 0.0 | 4.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.248e-06 | 3.248e-06 | 3.248e-06 | 0.0 | 0.01 Other | | 0.002776 | | | 5.57 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 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) = 0.18914058 estimated absolute RMS force accuracy = 2.527359e-05 estimated relative force accuracy = 1.7551537e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 859 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) = 20.64 | 20.64 | 20.64 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 859 0.0036958666 -4.6775213 -85.965963 -1263.0587 1121.1081 9.9625845e-09 -0.20175625 -5.4822584e-09 -4.6775213 -85.965963 -1263.0587 1121.1081 9.9625845e-09 -0.20175625 -5.4822584e-09 878 0.0034277365 -4.6775194 -88.413815 -1278.4182 1129.8472 5.599889e-10 0.16228862 9.7516729e-09 -4.6775194 -88.413815 -1278.4182 1129.8472 5.599889e-10 0.16228862 9.7516729e-09 Loop time of 0.0610271 on 1 procs for 19 steps with 24 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 = -4.67752129115451 -4.67751989979038 -4.67751936012952 Force two-norm initial, final = 0.011320319 0.0099475166 Force max component initial, final = 0.0036958666 0.0034277365 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 | 0.057779 | 0.057779 | 0.057779 | 0.0 | 94.68 Bond | 6.387e-06 | 6.387e-06 | 6.387e-06 | 0.0 | 0.01 Kspace | 9.0839e-05 | 9.0839e-05 | 9.0839e-05 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029177 | 0.0029177 | 0.0029177 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002336 | | | 0.38 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (0.074235605 0.044166005 0.1055792) to (5.8698308 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.074235605 0.043945175 0.1055792) to (5.8698308 3.5518249 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.074235605 0.043945175 0.10505131) to (5.8698308 3.5518249 6.8833498) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.074235605 0.043945175 0.10505131) to (5.8698308 3.5518249 6.8833498) with tilt (-2.0158227e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.074235605 0.043945175 0.10505131) to (5.8698308 3.5518249 6.8833498) with tilt (-2.0158227e-15 -6.0845127e-08 1.4881168e-15) triclinic box = (0.074235605 0.043945175 0.10505131) to (5.8698308 3.5518249 6.8833498) with tilt (-2.0158227e-15 -6.0845127e-08 1.4806762e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18919026 estimated absolute RMS force accuracy = 2.5402572e-05 estimated relative force accuracy = 1.764111e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.026864333 -4.6770791 16353.4 15912.127 19412.84 -9.3404506e-09 -0.018423672 3.1538503e-09 -4.6770791 16353.4 15912.127 19412.84 -9.3404506e-09 -0.018423672 3.1538503e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 3877.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074254257 0.043945175 0.10505131) to (5.8713057 3.5518249 6.8833498) with tilt (-2.0158227e-15 -6.0845127e-08 1.4806762e-15) triclinic box = (0.074254257 0.043956217 0.10505131) to (5.8713057 3.5527173 6.8833498) with tilt (-2.0158227e-15 -6.0845127e-08 1.4806762e-15) triclinic box = (0.074254257 0.043956217 0.1050777) to (5.8713057 3.5527173 6.8850793) with tilt (-2.0158227e-15 -6.0845127e-08 1.4806762e-15) triclinic box = (0.074254257 0.043956217 0.1050777) to (5.8713057 3.5527173 6.8850793) with tilt (-2.0163292e-15 -6.0845127e-08 1.4806762e-15) triclinic box = (0.074254257 0.043956217 0.1050777) to (5.8713057 3.5527173 6.8850793) with tilt (-2.0163292e-15 -6.0860415e-08 1.4806762e-15) triclinic box = (0.074254257 0.043956217 0.1050777) to (5.8713057 3.5527173 6.8850793) with tilt (-2.0163292e-15 -6.0860415e-08 1.4810483e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918777 estimated absolute RMS force accuracy = 2.5396077e-05 estimated relative force accuracy = 1.7636599e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.025531732 -4.6771113 15504.53 15025.389 18468.228 -3.4723179e-09 -0.20005282 -1.1491634e-09 -4.6771113 15504.53 15025.389 18468.228 -3.4723179e-09 -0.20005282 -1.1491634e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93004 ave 93004 max 93004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93004 Ave neighs/atom = 3875.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074272909 0.043956217 0.1050777) to (5.8727805 3.5527173 6.8850793) with tilt (-2.0163292e-15 -6.0860415e-08 1.4810483e-15) triclinic box = (0.074272909 0.043967258 0.1050777) to (5.8727805 3.5536098 6.8850793) with tilt (-2.0163292e-15 -6.0860415e-08 1.4810483e-15) triclinic box = (0.074272909 0.043967258 0.10510409) to (5.8727805 3.5536098 6.8868087) with tilt (-2.0163292e-15 -6.0860415e-08 1.4810483e-15) triclinic box = (0.074272909 0.043967258 0.10510409) to (5.8727805 3.5536098 6.8868087) with tilt (-2.0168357e-15 -6.0860415e-08 1.4810483e-15) triclinic box = (0.074272909 0.043967258 0.10510409) to (5.8727805 3.5536098 6.8868087) with tilt (-2.0168357e-15 -6.0875703e-08 1.4810483e-15) triclinic box = (0.074272909 0.043967258 0.10510409) to (5.8727805 3.5536098 6.8868087) with tilt (-2.0168357e-15 -6.0875703e-08 1.4814203e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918528 estimated absolute RMS force accuracy = 2.5389587e-05 estimated relative force accuracy = 1.7632092e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.024198641 -4.677166 14654.389 14139.454 17525.135 2.1356155e-10 -0.020352308 4.065728e-09 -4.677166 14654.389 14139.454 17525.135 2.1356155e-10 -0.020352308 4.065728e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92996 ave 92996 max 92996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92996 Ave neighs/atom = 3874.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074291561 0.043967258 0.10510409) to (5.8742553 3.5536098 6.8868087) with tilt (-2.0168357e-15 -6.0875703e-08 1.4814203e-15) triclinic box = (0.074291561 0.0439783 0.10510409) to (5.8742553 3.5545022 6.8868087) with tilt (-2.0168357e-15 -6.0875703e-08 1.4814203e-15) triclinic box = (0.074291561 0.0439783 0.10513049) to (5.8742553 3.5545022 6.8885382) with tilt (-2.0168357e-15 -6.0875703e-08 1.4814203e-15) triclinic box = (0.074291561 0.0439783 0.10513049) to (5.8742553 3.5545022 6.8885382) with tilt (-2.0173422e-15 -6.0875703e-08 1.4814203e-15) triclinic box = (0.074291561 0.0439783 0.10513049) to (5.8742553 3.5545022 6.8885382) with tilt (-2.0173422e-15 -6.089099e-08 1.4814203e-15) triclinic box = (0.074291561 0.0439783 0.10513049) to (5.8742553 3.5545022 6.8885382) with tilt (-2.0173422e-15 -6.089099e-08 1.4817923e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891828 estimated absolute RMS force accuracy = 2.5383101e-05 estimated relative force accuracy = 1.7627588e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.022882099 -4.6772119 13810.3 13255.887 16588.148 5.9718525e-09 0.089043619 4.8187983e-09 -4.6772119 13810.3 13255.887 16588.148 5.9718525e-09 0.089043619 4.8187983e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92916 ave 92916 max 92916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92916 Ave neighs/atom = 3871.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074310213 0.0439783 0.10513049) to (5.8757301 3.5545022 6.8885382) with tilt (-2.0173422e-15 -6.089099e-08 1.4817923e-15) triclinic box = (0.074310213 0.043989341 0.10513049) to (5.8757301 3.5553946 6.8885382) with tilt (-2.0173422e-15 -6.089099e-08 1.4817923e-15) triclinic box = (0.074310213 0.043989341 0.10515688) to (5.8757301 3.5553946 6.8902677) with tilt (-2.0173422e-15 -6.089099e-08 1.4817923e-15) triclinic box = (0.074310213 0.043989341 0.10515688) to (5.8757301 3.5553946 6.8902677) with tilt (-2.0178487e-15 -6.089099e-08 1.4817923e-15) triclinic box = (0.074310213 0.043989341 0.10515688) to (5.8757301 3.5553946 6.8902677) with tilt (-2.0178487e-15 -6.0906278e-08 1.4817923e-15) triclinic box = (0.074310213 0.043989341 0.10515688) to (5.8757301 3.5553946 6.8902677) with tilt (-2.0178487e-15 -6.0906278e-08 1.4821643e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18918031 estimated absolute RMS force accuracy = 2.5376621e-05 estimated relative force accuracy = 1.7623088e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.021546037 -4.6772341 12971.301 12377.179 15654.225 -4.4326308e-09 -0.0017324395 -1.44994e-09 -4.6772341 12971.301 12377.179 15654.225 -4.4326308e-09 -0.0017324395 -1.44994e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92856 ave 92856 max 92856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92856 Ave neighs/atom = 3869 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074328866 0.043989341 0.10515688) to (5.877205 3.5553946 6.8902677) with tilt (-2.0178487e-15 -6.0906278e-08 1.4821643e-15) triclinic box = (0.074328866 0.044000383 0.10515688) to (5.877205 3.556287 6.8902677) with tilt (-2.0178487e-15 -6.0906278e-08 1.4821643e-15) triclinic box = (0.074328866 0.044000383 0.10518328) to (5.877205 3.556287 6.8919972) with tilt (-2.0178487e-15 -6.0906278e-08 1.4821643e-15) triclinic box = (0.074328866 0.044000383 0.10518328) to (5.877205 3.556287 6.8919972) with tilt (-2.0183551e-15 -6.0906278e-08 1.4821643e-15) triclinic box = (0.074328866 0.044000383 0.10518328) to (5.877205 3.556287 6.8919972) with tilt (-2.0183551e-15 -6.0921566e-08 1.4821643e-15) triclinic box = (0.074328866 0.044000383 0.10518328) to (5.877205 3.556287 6.8919972) with tilt (-2.0183551e-15 -6.0921566e-08 1.4825364e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917782 estimated absolute RMS force accuracy = 2.5370145e-05 estimated relative force accuracy = 1.7618591e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.020219884 -4.6772786 12131.986 11502.89 14721.208 4.08443e-09 -0.027686468 2.6184282e-09 -4.6772786 12131.986 11502.89 14721.208 4.08443e-09 -0.027686468 2.6184282e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92752 ave 92752 max 92752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92752 Ave neighs/atom = 3864.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074347518 0.044000383 0.10518328) to (5.8786798 3.556287 6.8919972) with tilt (-2.0183551e-15 -6.0921566e-08 1.4825364e-15) triclinic box = (0.074347518 0.044011424 0.10518328) to (5.8786798 3.5571794 6.8919972) with tilt (-2.0183551e-15 -6.0921566e-08 1.4825364e-15) triclinic box = (0.074347518 0.044011424 0.10520967) to (5.8786798 3.5571794 6.8937267) with tilt (-2.0183551e-15 -6.0921566e-08 1.4825364e-15) triclinic box = (0.074347518 0.044011424 0.10520967) to (5.8786798 3.5571794 6.8937267) with tilt (-2.0188616e-15 -6.0921566e-08 1.4825364e-15) triclinic box = (0.074347518 0.044011424 0.10520967) to (5.8786798 3.5571794 6.8937267) with tilt (-2.0188616e-15 -6.0936854e-08 1.4825364e-15) triclinic box = (0.074347518 0.044011424 0.10520967) to (5.8786798 3.5571794 6.8937267) with tilt (-2.0188616e-15 -6.0936854e-08 1.4829084e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917533 estimated absolute RMS force accuracy = 2.5363675e-05 estimated relative force accuracy = 1.7614097e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.018892826 -4.6773235 11294.691 10626.623 13789.734 -8.7274759e-09 0.073884097 -1.757089e-09 -4.6773235 11294.691 10626.623 13789.734 -8.7274759e-09 0.073884097 -1.757089e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92696 ave 92696 max 92696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92696 Ave neighs/atom = 3862.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07436617 0.044011424 0.10520967) to (5.8801546 3.5571794 6.8937267) with tilt (-2.0188616e-15 -6.0936854e-08 1.4829084e-15) triclinic box = (0.07436617 0.044022466 0.10520967) to (5.8801546 3.5580719 6.8937267) with tilt (-2.0188616e-15 -6.0936854e-08 1.4829084e-15) triclinic box = (0.07436617 0.044022466 0.10523607) to (5.8801546 3.5580719 6.8954562) with tilt (-2.0188616e-15 -6.0936854e-08 1.4829084e-15) triclinic box = (0.07436617 0.044022466 0.10523607) to (5.8801546 3.5580719 6.8954562) with tilt (-2.0193681e-15 -6.0936854e-08 1.4829084e-15) triclinic box = (0.07436617 0.044022466 0.10523607) to (5.8801546 3.5580719 6.8954562) with tilt (-2.0193681e-15 -6.0952141e-08 1.4829084e-15) triclinic box = (0.07436617 0.044022466 0.10523607) to (5.8801546 3.5580719 6.8954562) with tilt (-2.0193681e-15 -6.0952141e-08 1.4832804e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917285 estimated absolute RMS force accuracy = 2.5357209e-05 estimated relative force accuracy = 1.7609607e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.017734425 -4.6773334 10465.676 9758.9844 12870.318 -5.1282503e-09 -0.26073839 2.9726848e-09 -4.6773334 10465.676 9758.9844 12870.318 -5.1282503e-09 -0.26073839 2.9726848e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92612 ave 92612 max 92612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92612 Ave neighs/atom = 3858.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074384822 0.044022466 0.10523607) to (5.8816295 3.5580719 6.8954562) with tilt (-2.0193681e-15 -6.0952141e-08 1.4832804e-15) triclinic box = (0.074384822 0.044033507 0.10523607) to (5.8816295 3.5589643 6.8954562) with tilt (-2.0193681e-15 -6.0952141e-08 1.4832804e-15) triclinic box = (0.074384822 0.044033507 0.10526246) to (5.8816295 3.5589643 6.8971856) with tilt (-2.0193681e-15 -6.0952141e-08 1.4832804e-15) triclinic box = (0.074384822 0.044033507 0.10526246) to (5.8816295 3.5589643 6.8971856) with tilt (-2.0198746e-15 -6.0952141e-08 1.4832804e-15) triclinic box = (0.074384822 0.044033507 0.10526246) to (5.8816295 3.5589643 6.8971856) with tilt (-2.0198746e-15 -6.0967429e-08 1.4832804e-15) triclinic box = (0.074384822 0.044033507 0.10526246) to (5.8816295 3.5589643 6.8971856) with tilt (-2.0198746e-15 -6.0967429e-08 1.4836525e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18917036 estimated absolute RMS force accuracy = 2.5350748e-05 estimated relative force accuracy = 1.760512e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.01663048 -4.677372 9633.3729 8891.8622 11943.956 1.0589274e-08 -0.1209175 -2.9535807e-09 -4.677372 9633.3729 8891.8622 11943.956 1.0589274e-08 -0.1209175 -2.9535807e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92584 ave 92584 max 92584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92584 Ave neighs/atom = 3857.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074403474 0.044033507 0.10526246) to (5.8831043 3.5589643 6.8971856) with tilt (-2.0198746e-15 -6.0967429e-08 1.4836525e-15) triclinic box = (0.074403474 0.044044549 0.10526246) to (5.8831043 3.5598567 6.8971856) with tilt (-2.0198746e-15 -6.0967429e-08 1.4836525e-15) triclinic box = (0.074403474 0.044044549 0.10528886) to (5.8831043 3.5598567 6.8989151) with tilt (-2.0198746e-15 -6.0967429e-08 1.4836525e-15) triclinic box = (0.074403474 0.044044549 0.10528886) to (5.8831043 3.5598567 6.8989151) with tilt (-2.0203811e-15 -6.0967429e-08 1.4836525e-15) triclinic box = (0.074403474 0.044044549 0.10528886) to (5.8831043 3.5598567 6.8989151) with tilt (-2.0203811e-15 -6.0982717e-08 1.4836525e-15) triclinic box = (0.074403474 0.044044549 0.10528886) to (5.8831043 3.5598567 6.8989151) with tilt (-2.0203811e-15 -6.0982717e-08 1.4840245e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916788 estimated absolute RMS force accuracy = 2.5344291e-05 estimated relative force accuracy = 1.7600636e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.015544847 -4.6773895 8808.5822 8028.4266 11027.619 1.8137133e-09 0.068160465 3.6811115e-09 -4.6773895 8808.5822 8028.4266 11027.619 1.8137133e-09 0.068160465 3.6811115e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92444 ave 92444 max 92444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92444 Ave neighs/atom = 3851.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074422126 0.044044549 0.10528886) to (5.8845791 3.5598567 6.8989151) with tilt (-2.0203811e-15 -6.0982717e-08 1.4840245e-15) triclinic box = (0.074422126 0.04405559 0.10528886) to (5.8845791 3.5607491 6.8989151) with tilt (-2.0203811e-15 -6.0982717e-08 1.4840245e-15) triclinic box = (0.074422126 0.04405559 0.10531525) to (5.8845791 3.5607491 6.9006446) with tilt (-2.0203811e-15 -6.0982717e-08 1.4840245e-15) triclinic box = (0.074422126 0.04405559 0.10531525) to (5.8845791 3.5607491 6.9006446) with tilt (-2.0208876e-15 -6.0982717e-08 1.4840245e-15) triclinic box = (0.074422126 0.04405559 0.10531525) to (5.8845791 3.5607491 6.9006446) with tilt (-2.0208876e-15 -6.0998005e-08 1.4840245e-15) triclinic box = (0.074422126 0.04405559 0.10531525) to (5.8845791 3.5607491 6.9006446) with tilt (-2.0208876e-15 -6.0998005e-08 1.4843965e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916539 estimated absolute RMS force accuracy = 2.533784e-05 estimated relative force accuracy = 1.7596156e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.01443244 -4.6774257 7983.5482 7166.6071 10108.639 -2.5388953e-09 -0.057947292 -2.8423623e-09 -4.6774257 7983.5482 7166.6071 10108.639 -2.5388953e-09 -0.057947292 -2.8423623e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92388 ave 92388 max 92388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92388 Ave neighs/atom = 3849.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074440779 0.04405559 0.10531525) to (5.886054 3.5607491 6.9006446) with tilt (-2.0208876e-15 -6.0998005e-08 1.4843965e-15) triclinic box = (0.074440779 0.044066632 0.10531525) to (5.886054 3.5616415 6.9006446) with tilt (-2.0208876e-15 -6.0998005e-08 1.4843965e-15) triclinic box = (0.074440779 0.044066632 0.10534165) to (5.886054 3.5616415 6.9023741) with tilt (-2.0208876e-15 -6.0998005e-08 1.4843965e-15) triclinic box = (0.074440779 0.044066632 0.10534165) to (5.886054 3.5616415 6.9023741) with tilt (-2.0213941e-15 -6.0998005e-08 1.4843965e-15) triclinic box = (0.074440779 0.044066632 0.10534165) to (5.886054 3.5616415 6.9023741) with tilt (-2.0213941e-15 -6.1013292e-08 1.4843965e-15) triclinic box = (0.074440779 0.044066632 0.10534165) to (5.886054 3.5616415 6.9023741) with tilt (-2.0213941e-15 -6.1013292e-08 1.4847685e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916291 estimated absolute RMS force accuracy = 2.5331393e-05 estimated relative force accuracy = 1.7591679e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.013306304 -4.6774323 7164.9911 6308.5776 9200.5933 -3.023095e-10 0.11058609 -4.6827137e-09 -4.6774323 7164.9911 6308.5776 9200.5933 -3.023095e-10 0.11058609 -4.6827137e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92324 ave 92324 max 92324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92324 Ave neighs/atom = 3846.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074459431 0.044066632 0.10534165) to (5.8875288 3.5616415 6.9023741) with tilt (-2.0213941e-15 -6.1013292e-08 1.4847685e-15) triclinic box = (0.074459431 0.044077673 0.10534165) to (5.8875288 3.5625339 6.9023741) with tilt (-2.0213941e-15 -6.1013292e-08 1.4847685e-15) triclinic box = (0.074459431 0.044077673 0.10536804) to (5.8875288 3.5625339 6.9041036) with tilt (-2.0213941e-15 -6.1013292e-08 1.4847685e-15) triclinic box = (0.074459431 0.044077673 0.10536804) to (5.8875288 3.5625339 6.9041036) with tilt (-2.0219006e-15 -6.1013292e-08 1.4847685e-15) triclinic box = (0.074459431 0.044077673 0.10536804) to (5.8875288 3.5625339 6.9041036) with tilt (-2.0219006e-15 -6.102858e-08 1.4847685e-15) triclinic box = (0.074459431 0.044077673 0.10536804) to (5.8875288 3.5625339 6.9041036) with tilt (-2.0219006e-15 -6.102858e-08 1.4851406e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18916042 estimated absolute RMS force accuracy = 2.5324951e-05 estimated relative force accuracy = 1.7587205e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.012240614 -4.6774447 6348.2165 5456.849 8294.5735 2.3255392e-09 0.14376038 9.5308817e-09 -4.6774447 6348.2165 5456.849 8294.5735 2.3255392e-09 0.14376038 9.5308817e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92308 ave 92308 max 92308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92308 Ave neighs/atom = 3846.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074478083 0.044077673 0.10536804) to (5.8890036 3.5625339 6.9041036) with tilt (-2.0219006e-15 -6.102858e-08 1.4851406e-15) triclinic box = (0.074478083 0.044088715 0.10536804) to (5.8890036 3.5634264 6.9041036) with tilt (-2.0219006e-15 -6.102858e-08 1.4851406e-15) triclinic box = (0.074478083 0.044088715 0.10539444) to (5.8890036 3.5634264 6.9058331) with tilt (-2.0219006e-15 -6.102858e-08 1.4851406e-15) triclinic box = (0.074478083 0.044088715 0.10539444) to (5.8890036 3.5634264 6.9058331) with tilt (-2.022407e-15 -6.102858e-08 1.4851406e-15) triclinic box = (0.074478083 0.044088715 0.10539444) to (5.8890036 3.5634264 6.9058331) with tilt (-2.022407e-15 -6.1043868e-08 1.4851406e-15) triclinic box = (0.074478083 0.044088715 0.10539444) to (5.8890036 3.5634264 6.9058331) with tilt (-2.022407e-15 -6.1043868e-08 1.4855126e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915794 estimated absolute RMS force accuracy = 2.5318514e-05 estimated relative force accuracy = 1.7582735e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.011138143 -4.6774884 5530.6127 4601.9821 7379.5958 1.3715506e-09 0.17953242 -5.4215398e-09 -4.6774884 5530.6127 4601.9821 7379.5958 1.3715506e-09 0.17953242 -5.4215398e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21816 ave 21816 max 21816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92292 ave 92292 max 92292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92292 Ave neighs/atom = 3845.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074496735 0.044088715 0.10539444) to (5.8904785 3.5634264 6.9058331) with tilt (-2.022407e-15 -6.1043868e-08 1.4855126e-15) triclinic box = (0.074496735 0.044099756 0.10539444) to (5.8904785 3.5643188 6.9058331) with tilt (-2.022407e-15 -6.1043868e-08 1.4855126e-15) triclinic box = (0.074496735 0.044099756 0.10542083) to (5.8904785 3.5643188 6.9075626) with tilt (-2.022407e-15 -6.1043868e-08 1.4855126e-15) triclinic box = (0.074496735 0.044099756 0.10542083) to (5.8904785 3.5643188 6.9075626) with tilt (-2.0229135e-15 -6.1043868e-08 1.4855126e-15) triclinic box = (0.074496735 0.044099756 0.10542083) to (5.8904785 3.5643188 6.9075626) with tilt (-2.0229135e-15 -6.1059155e-08 1.4855126e-15) triclinic box = (0.074496735 0.044099756 0.10542083) to (5.8904785 3.5643188 6.9075626) with tilt (-2.0229135e-15 -6.1059155e-08 1.4858846e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915546 estimated absolute RMS force accuracy = 2.5312082e-05 estimated relative force accuracy = 1.7578268e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.01000184 -4.6774727 4722.7476 3755.9406 6482.3148 -6.130871e-09 0.24841071 6.5855592e-09 -4.6774727 4722.7476 3755.9406 6482.3148 -6.130871e-09 0.24841071 6.5855592e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92240 ave 92240 max 92240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92240 Ave neighs/atom = 3843.3333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074515387 0.044099756 0.10542083) to (5.8919533 3.5643188 6.9075626) with tilt (-2.0229135e-15 -6.1059155e-08 1.4858846e-15) triclinic box = (0.074515387 0.044110798 0.10542083) to (5.8919533 3.5652112 6.9075626) with tilt (-2.0229135e-15 -6.1059155e-08 1.4858846e-15) triclinic box = (0.074515387 0.044110798 0.10544723) to (5.8919533 3.5652112 6.909292) with tilt (-2.0229135e-15 -6.1059155e-08 1.4858846e-15) triclinic box = (0.074515387 0.044110798 0.10544723) to (5.8919533 3.5652112 6.909292) with tilt (-2.02342e-15 -6.1059155e-08 1.4858846e-15) triclinic box = (0.074515387 0.044110798 0.10544723) to (5.8919533 3.5652112 6.909292) with tilt (-2.02342e-15 -6.1074443e-08 1.4858846e-15) triclinic box = (0.074515387 0.044110798 0.10544723) to (5.8919533 3.5652112 6.909292) with tilt (-2.02342e-15 -6.1074443e-08 1.4862567e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18915298 estimated absolute RMS force accuracy = 2.5305655e-05 estimated relative force accuracy = 1.7573805e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0089282254 -4.6774876 3914.4112 2909.8922 5581.9317 -1.0708096e-08 -0.099227416 9.3996617e-09 -4.6774876 3914.4112 2909.8922 5581.9317 -1.0708096e-08 -0.099227416 9.3996617e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92212 ave 92212 max 92212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92212 Ave neighs/atom = 3842.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074534039 0.044110798 0.10544723) to (5.8934281 3.5652112 6.909292) with tilt (-2.02342e-15 -6.1074443e-08 1.4862567e-15) triclinic box = (0.074534039 0.044121839 0.10544723) to (5.8934281 3.5661036 6.909292) with tilt (-2.02342e-15 -6.1074443e-08 1.4862567e-15) triclinic box = (0.074534039 0.044121839 0.10547362) to (5.8934281 3.5661036 6.9110215) with tilt (-2.02342e-15 -6.1074443e-08 1.4862567e-15) triclinic box = (0.074534039 0.044121839 0.10547362) to (5.8934281 3.5661036 6.9110215) with tilt (-2.0239265e-15 -6.1074443e-08 1.4862567e-15) triclinic box = (0.074534039 0.044121839 0.10547362) to (5.8934281 3.5661036 6.9110215) with tilt (-2.0239265e-15 -6.1089731e-08 1.4862567e-15) triclinic box = (0.074534039 0.044121839 0.10547362) to (5.8934281 3.5661036 6.9110215) with tilt (-2.0239265e-15 -6.1089731e-08 1.4866287e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891505 estimated absolute RMS force accuracy = 2.5299232e-05 estimated relative force accuracy = 1.7569344e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.007843278 -4.6775199 3106.6505 2065.0839 4679.8131 -1.6624423e-09 -0.10727581 2.9354654e-09 -4.6775199 3106.6505 2065.0839 4679.8131 -1.6624423e-09 -0.10727581 2.9354654e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92108 ave 92108 max 92108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92108 Ave neighs/atom = 3837.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074552691 0.044121839 0.10547362) to (5.894903 3.5661036 6.9110215) with tilt (-2.0239265e-15 -6.1089731e-08 1.4866287e-15) triclinic box = (0.074552691 0.044132881 0.10547362) to (5.894903 3.566996 6.9110215) with tilt (-2.0239265e-15 -6.1089731e-08 1.4866287e-15) triclinic box = (0.074552691 0.044132881 0.10550002) to (5.894903 3.566996 6.912751) with tilt (-2.0239265e-15 -6.1089731e-08 1.4866287e-15) triclinic box = (0.074552691 0.044132881 0.10550002) to (5.894903 3.566996 6.912751) with tilt (-2.024433e-15 -6.1089731e-08 1.4866287e-15) triclinic box = (0.074552691 0.044132881 0.10550002) to (5.894903 3.566996 6.912751) with tilt (-2.024433e-15 -6.1105019e-08 1.4866287e-15) triclinic box = (0.074552691 0.044132881 0.10550002) to (5.894903 3.566996 6.912751) with tilt (-2.024433e-15 -6.1105019e-08 1.4870007e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914802 estimated absolute RMS force accuracy = 2.5292815e-05 estimated relative force accuracy = 1.7564888e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0067132151 -4.6775135 2302.8385 1224.9579 3788.2098 -4.5050097e-09 0.081978871 -6.1485636e-09 -4.6775135 2302.8385 1224.9579 3788.2098 -4.5050097e-09 0.081978871 -6.1485636e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92012 ave 92012 max 92012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92012 Ave neighs/atom = 3833.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074571344 0.044132881 0.10550002) to (5.8963778 3.566996 6.912751) with tilt (-2.024433e-15 -6.1105019e-08 1.4870007e-15) triclinic box = (0.074571344 0.044143922 0.10550002) to (5.8963778 3.5678885 6.912751) with tilt (-2.024433e-15 -6.1105019e-08 1.4870007e-15) triclinic box = (0.074571344 0.044143922 0.10552641) to (5.8963778 3.5678885 6.9144805) with tilt (-2.024433e-15 -6.1105019e-08 1.4870007e-15) triclinic box = (0.074571344 0.044143922 0.10552641) to (5.8963778 3.5678885 6.9144805) with tilt (-2.0249395e-15 -6.1105019e-08 1.4870007e-15) triclinic box = (0.074571344 0.044143922 0.10552641) to (5.8963778 3.5678885 6.9144805) with tilt (-2.0249395e-15 -6.1120306e-08 1.4870007e-15) triclinic box = (0.074571344 0.044143922 0.10552641) to (5.8963778 3.5678885 6.9144805) with tilt (-2.0249395e-15 -6.1120306e-08 1.4873727e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914554 estimated absolute RMS force accuracy = 2.5286402e-05 estimated relative force accuracy = 1.7560434e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0056294019 -4.6775117 1504.165 390.37482 2902.7922 -4.9911586e-09 -0.16078113 1.814545e-09 -4.6775117 1504.165 390.37482 2902.7922 -4.9911586e-09 -0.16078113 1.814545e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91988 ave 91988 max 91988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91988 Ave neighs/atom = 3832.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074589996 0.044143922 0.10552641) to (5.8978526 3.5678885 6.9144805) with tilt (-2.0249395e-15 -6.1120306e-08 1.4873727e-15) triclinic box = (0.074589996 0.044154964 0.10552641) to (5.8978526 3.5687809 6.9144805) with tilt (-2.0249395e-15 -6.1120306e-08 1.4873727e-15) triclinic box = (0.074589996 0.044154964 0.10555281) to (5.8978526 3.5687809 6.91621) with tilt (-2.0249395e-15 -6.1120306e-08 1.4873727e-15) triclinic box = (0.074589996 0.044154964 0.10555281) to (5.8978526 3.5687809 6.91621) with tilt (-2.025446e-15 -6.1120306e-08 1.4873727e-15) triclinic box = (0.074589996 0.044154964 0.10555281) to (5.8978526 3.5687809 6.91621) with tilt (-2.025446e-15 -6.1135594e-08 1.4873727e-15) triclinic box = (0.074589996 0.044154964 0.10555281) to (5.8978526 3.5687809 6.91621) with tilt (-2.025446e-15 -6.1135594e-08 1.4877448e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914306 estimated absolute RMS force accuracy = 2.5279993e-05 estimated relative force accuracy = 1.7555984e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0045293048 -4.6775313 706.84007 -446.25534 2008.0944 3.0045887e-10 0.050556863 1.8915796e-09 -4.6775313 706.84007 -446.25534 2008.0944 3.0045887e-10 0.050556863 1.8915796e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91920 ave 91920 max 91920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91920 Ave neighs/atom = 3830 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074608648 0.044154964 0.10555281) to (5.8993275 3.5687809 6.91621) with tilt (-2.025446e-15 -6.1135594e-08 1.4877448e-15) triclinic box = (0.074608648 0.044166005 0.10555281) to (5.8993275 3.5696733 6.91621) with tilt (-2.025446e-15 -6.1135594e-08 1.4877448e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.025446e-15 -6.1135594e-08 1.4877448e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1135594e-08 1.4877448e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4877448e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914058 estimated absolute RMS force accuracy = 2.527359e-05 estimated relative force accuracy = 1.7551537e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0034277365 -4.6775194 -88.413815 -1278.4182 1129.8472 1.0701229e-10 0.16228877 6.7313044e-09 -4.6775194 -88.413815 -1278.4182 1129.8472 1.0701229e-10 0.16228877 6.7313044e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0746273 0.044166005 0.1055792) to (5.9008023 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.0746273 0.044177047 0.1055792) to (5.9008023 3.5705657 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.0746273 0.044177047 0.1056056) to (5.9008023 3.5705657 6.919669) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.0746273 0.044177047 0.1056056) to (5.9008023 3.5705657 6.919669) with tilt (-2.026459e-15 -6.1150882e-08 1.4881168e-15) triclinic box = (0.0746273 0.044177047 0.1056056) to (5.9008023 3.5705657 6.919669) with tilt (-2.026459e-15 -6.1166169e-08 1.4881168e-15) triclinic box = (0.0746273 0.044177047 0.1056056) to (5.9008023 3.5705657 6.919669) with tilt (-2.026459e-15 -6.1166169e-08 1.4884888e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891381 estimated absolute RMS force accuracy = 2.5267191e-05 estimated relative force accuracy = 1.7547093e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0025419221 -4.6775292 -882.53443 -2105.2074 246.55498 6.9119291e-10 -0.041837445 -4.9729308e-10 -4.6775292 -882.53443 -2105.2074 246.55498 6.9119291e-10 -0.041837445 -4.9729308e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074645952 0.044177047 0.1056056) to (5.9022771 3.5705657 6.919669) with tilt (-2.026459e-15 -6.1166169e-08 1.4884888e-15) triclinic box = (0.074645952 0.044188088 0.1056056) to (5.9022771 3.5714581 6.919669) with tilt (-2.026459e-15 -6.1166169e-08 1.4884888e-15) triclinic box = (0.074645952 0.044188088 0.10563199) to (5.9022771 3.5714581 6.9213984) with tilt (-2.026459e-15 -6.1166169e-08 1.4884888e-15) triclinic box = (0.074645952 0.044188088 0.10563199) to (5.9022771 3.5714581 6.9213984) with tilt (-2.0269654e-15 -6.1166169e-08 1.4884888e-15) triclinic box = (0.074645952 0.044188088 0.10563199) to (5.9022771 3.5714581 6.9213984) with tilt (-2.0269654e-15 -6.1181457e-08 1.4884888e-15) triclinic box = (0.074645952 0.044188088 0.10563199) to (5.9022771 3.5714581 6.9213984) with tilt (-2.0269654e-15 -6.1181457e-08 1.4888609e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913562 estimated absolute RMS force accuracy = 2.5260798e-05 estimated relative force accuracy = 1.7542653e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0024763191 -4.6775167 -1667.7798 -2929.1471 -633.16807 -2.2969405e-10 -0.10664741 -2.1156604e-09 -4.6775167 -1667.7798 -2929.1471 -633.16807 -2.2969405e-10 -0.10664741 -2.1156604e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91788 ave 91788 max 91788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91788 Ave neighs/atom = 3824.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074664604 0.044188088 0.10563199) to (5.903752 3.5714581 6.9213984) with tilt (-2.0269654e-15 -6.1181457e-08 1.4888609e-15) triclinic box = (0.074664604 0.04419913 0.10563199) to (5.903752 3.5723506 6.9213984) with tilt (-2.0269654e-15 -6.1181457e-08 1.4888609e-15) triclinic box = (0.074664604 0.04419913 0.10565839) to (5.903752 3.5723506 6.9231279) with tilt (-2.0269654e-15 -6.1181457e-08 1.4888609e-15) triclinic box = (0.074664604 0.04419913 0.10565839) to (5.903752 3.5723506 6.9231279) with tilt (-2.0274719e-15 -6.1181457e-08 1.4888609e-15) triclinic box = (0.074664604 0.04419913 0.10565839) to (5.903752 3.5723506 6.9231279) with tilt (-2.0274719e-15 -6.1196745e-08 1.4888609e-15) triclinic box = (0.074664604 0.04419913 0.10565839) to (5.903752 3.5723506 6.9231279) with tilt (-2.0274719e-15 -6.1196745e-08 1.4892329e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913315 estimated absolute RMS force accuracy = 2.5254408e-05 estimated relative force accuracy = 1.7538216e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0035643397 -4.6775057 -2454.0362 -3754.1315 -1505.2798 -8.2264524e-09 -0.074465817 -1.3682494e-10 -4.6775057 -2454.0362 -3754.1315 -1505.2798 -8.2264524e-09 -0.074465817 -1.3682494e-10 Loop time of 3.61e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91708 ave 91708 max 91708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91708 Ave neighs/atom = 3821.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074683257 0.04419913 0.10565839) to (5.9052268 3.5723506 6.9231279) with tilt (-2.0274719e-15 -6.1196745e-08 1.4892329e-15) triclinic box = (0.074683257 0.044210171 0.10565839) to (5.9052268 3.573243 6.9231279) with tilt (-2.0274719e-15 -6.1196745e-08 1.4892329e-15) triclinic box = (0.074683257 0.044210171 0.10568478) to (5.9052268 3.573243 6.9248574) with tilt (-2.0274719e-15 -6.1196745e-08 1.4892329e-15) triclinic box = (0.074683257 0.044210171 0.10568478) to (5.9052268 3.573243 6.9248574) with tilt (-2.0279784e-15 -6.1196745e-08 1.4892329e-15) triclinic box = (0.074683257 0.044210171 0.10568478) to (5.9052268 3.573243 6.9248574) with tilt (-2.0279784e-15 -6.1212033e-08 1.4892329e-15) triclinic box = (0.074683257 0.044210171 0.10568478) to (5.9052268 3.573243 6.9248574) with tilt (-2.0279784e-15 -6.1212033e-08 1.4896049e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18913067 estimated absolute RMS force accuracy = 2.5248024e-05 estimated relative force accuracy = 1.7533782e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.00487842 -4.6775125 -3239.4984 -4574.1331 -2378.4643 5.9734408e-09 0.03156696 -3.5780031e-10 -4.6775125 -3239.4984 -4574.1331 -2378.4643 5.9734408e-09 0.03156696 -3.5780031e-10 Loop time of 3.21e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91644 ave 91644 max 91644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91644 Ave neighs/atom = 3818.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074701909 0.044210171 0.10568478) to (5.9067016 3.573243 6.9248574) with tilt (-2.0279784e-15 -6.1212033e-08 1.4896049e-15) triclinic box = (0.074701909 0.044221213 0.10568478) to (5.9067016 3.5741354 6.9248574) with tilt (-2.0279784e-15 -6.1212033e-08 1.4896049e-15) triclinic box = (0.074701909 0.044221213 0.10571118) to (5.9067016 3.5741354 6.9265869) with tilt (-2.0279784e-15 -6.1212033e-08 1.4896049e-15) triclinic box = (0.074701909 0.044221213 0.10571118) to (5.9067016 3.5741354 6.9265869) with tilt (-2.0284849e-15 -6.1212033e-08 1.4896049e-15) triclinic box = (0.074701909 0.044221213 0.10571118) to (5.9067016 3.5741354 6.9265869) with tilt (-2.0284849e-15 -6.122732e-08 1.4896049e-15) triclinic box = (0.074701909 0.044221213 0.10571118) to (5.9067016 3.5741354 6.9265869) with tilt (-2.0284849e-15 -6.122732e-08 1.489977e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891282 estimated absolute RMS force accuracy = 2.5241645e-05 estimated relative force accuracy = 1.7529352e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0061874006 -4.6774985 -4019.8661 -5388.3547 -3248.1488 -5.0794138e-09 0.16032424 2.2988153e-09 -4.6774985 -4019.8661 -5388.3547 -3248.1488 -5.0794138e-09 0.16032424 2.2988153e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91596 ave 91596 max 91596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91596 Ave neighs/atom = 3816.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074720561 0.044221213 0.10571118) to (5.9081764 3.5741354 6.9265869) with tilt (-2.0284849e-15 -6.122732e-08 1.489977e-15) triclinic box = (0.074720561 0.044232254 0.10571118) to (5.9081764 3.5750278 6.9265869) with tilt (-2.0284849e-15 -6.122732e-08 1.489977e-15) triclinic box = (0.074720561 0.044232254 0.10573757) to (5.9081764 3.5750278 6.9283164) with tilt (-2.0284849e-15 -6.122732e-08 1.489977e-15) triclinic box = (0.074720561 0.044232254 0.10573757) to (5.9081764 3.5750278 6.9283164) with tilt (-2.0289914e-15 -6.122732e-08 1.489977e-15) triclinic box = (0.074720561 0.044232254 0.10573757) to (5.9081764 3.5750278 6.9283164) with tilt (-2.0289914e-15 -6.1242608e-08 1.489977e-15) triclinic box = (0.074720561 0.044232254 0.10573757) to (5.9081764 3.5750278 6.9283164) with tilt (-2.0289914e-15 -6.1242608e-08 1.490349e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912572 estimated absolute RMS force accuracy = 2.523527e-05 estimated relative force accuracy = 1.7524925e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0075025142 -4.6774665 -4794.1743 -6201.173 -4108.3624 -7.266217e-10 -0.13865218 -2.0596703e-09 -4.6774665 -4794.1743 -6201.173 -4108.3624 -7.266217e-10 -0.13865218 -2.0596703e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91516 ave 91516 max 91516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91516 Ave neighs/atom = 3813.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074739213 0.044232254 0.10573757) to (5.9096513 3.5750278 6.9283164) with tilt (-2.0289914e-15 -6.1242608e-08 1.490349e-15) triclinic box = (0.074739213 0.044243296 0.10573757) to (5.9096513 3.5759202 6.9283164) with tilt (-2.0289914e-15 -6.1242608e-08 1.490349e-15) triclinic box = (0.074739213 0.044243296 0.10576396) to (5.9096513 3.5759202 6.9300459) with tilt (-2.0289914e-15 -6.1242608e-08 1.490349e-15) triclinic box = (0.074739213 0.044243296 0.10576396) to (5.9096513 3.5759202 6.9300459) with tilt (-2.0294979e-15 -6.1242608e-08 1.490349e-15) triclinic box = (0.074739213 0.044243296 0.10576396) to (5.9096513 3.5759202 6.9300459) with tilt (-2.0294979e-15 -6.1257896e-08 1.490349e-15) triclinic box = (0.074739213 0.044243296 0.10576396) to (5.9096513 3.5759202 6.9300459) with tilt (-2.0294979e-15 -6.1257896e-08 1.490721e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912325 estimated absolute RMS force accuracy = 2.52289e-05 estimated relative force accuracy = 1.7520501e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.0088148957 -4.6774745 -5572.5263 -7015.677 -4972.6388 5.8199846e-09 0.14780351 -4.7675358e-09 -4.6774745 -5572.5263 -7015.677 -4972.6388 5.8199846e-09 0.14780351 -4.7675358e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91380 ave 91380 max 91380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91380 Ave neighs/atom = 3807.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074757865 0.044243296 0.10576396) to (5.9111261 3.5759202 6.9300459) with tilt (-2.0294979e-15 -6.1257896e-08 1.490721e-15) triclinic box = (0.074757865 0.044254337 0.10576396) to (5.9111261 3.5768126 6.9300459) with tilt (-2.0294979e-15 -6.1257896e-08 1.490721e-15) triclinic box = (0.074757865 0.044254337 0.10579036) to (5.9111261 3.5768126 6.9317753) with tilt (-2.0294979e-15 -6.1257896e-08 1.490721e-15) triclinic box = (0.074757865 0.044254337 0.10579036) to (5.9111261 3.5768126 6.9317753) with tilt (-2.0300044e-15 -6.1257896e-08 1.490721e-15) triclinic box = (0.074757865 0.044254337 0.10579036) to (5.9111261 3.5768126 6.9317753) with tilt (-2.0300044e-15 -6.1273183e-08 1.490721e-15) triclinic box = (0.074757865 0.044254337 0.10579036) to (5.9111261 3.5768126 6.9317753) with tilt (-2.0300044e-15 -6.1273183e-08 1.491093e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18912077 estimated absolute RMS force accuracy = 2.5222535e-05 estimated relative force accuracy = 1.7516081e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.010129326 -4.6774532 -6344.1706 -7820.6199 -5834.3323 -8.6697985e-09 -0.059389002 4.451236e-09 -4.6774532 -6344.1706 -7820.6199 -5834.3323 -8.6697985e-09 -0.059389002 4.451236e-09 Loop time of 3.51e-07 on 1 procs for 0 steps with 24 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91284 ave 91284 max 91284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91284 Ave neighs/atom = 3803.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074776517 0.044254337 0.10579036) to (5.9126009 3.5768126 6.9317753) with tilt (-2.0300044e-15 -6.1273183e-08 1.491093e-15) triclinic box = (0.074776517 0.044265379 0.10579036) to (5.9126009 3.5777051 6.9317753) with tilt (-2.0300044e-15 -6.1273183e-08 1.491093e-15) triclinic box = (0.074776517 0.044265379 0.10581675) to (5.9126009 3.5777051 6.9335048) with tilt (-2.0300044e-15 -6.1273183e-08 1.491093e-15) triclinic box = (0.074776517 0.044265379 0.10581675) to (5.9126009 3.5777051 6.9335048) with tilt (-2.0305109e-15 -6.1273183e-08 1.491093e-15) triclinic box = (0.074776517 0.044265379 0.10581675) to (5.9126009 3.5777051 6.9335048) with tilt (-2.0305109e-15 -6.1288471e-08 1.491093e-15) triclinic box = (0.074776517 0.044265379 0.10581675) to (5.9126009 3.5777051 6.9335048) with tilt (-2.0305109e-15 -6.1288471e-08 1.4914651e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1891183 estimated absolute RMS force accuracy = 2.5216174e-05 estimated relative force accuracy = 1.7511664e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.011435685 -4.6774224 -7110.8201 -8624.8122 -6687.8223 2.9120569e-09 -0.16682058 2.7235069e-09 -4.6774224 -7110.8201 -8624.8122 -6687.8223 2.9120569e-09 -0.16682058 2.7235069e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 24 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91240 ave 91240 max 91240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91240 Ave neighs/atom = 3801.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07479517 0.044265379 0.10581675) to (5.9140758 3.5777051 6.9335048) with tilt (-2.0305109e-15 -6.1288471e-08 1.4914651e-15) triclinic box = (0.07479517 0.04427642 0.10581675) to (5.9140758 3.5785975 6.9335048) with tilt (-2.0305109e-15 -6.1288471e-08 1.4914651e-15) triclinic box = (0.07479517 0.04427642 0.10584315) to (5.9140758 3.5785975 6.9352343) with tilt (-2.0305109e-15 -6.1288471e-08 1.4914651e-15) triclinic box = (0.07479517 0.04427642 0.10584315) to (5.9140758 3.5785975 6.9352343) with tilt (-2.0310173e-15 -6.1288471e-08 1.4914651e-15) triclinic box = (0.07479517 0.04427642 0.10584315) to (5.9140758 3.5785975 6.9352343) with tilt (-2.0310173e-15 -6.1303759e-08 1.4914651e-15) triclinic box = (0.07479517 0.04427642 0.10584315) to (5.9140758 3.5785975 6.9352343) with tilt (-2.0310173e-15 -6.1303759e-08 1.4918371e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911583 estimated absolute RMS force accuracy = 2.5209818e-05 estimated relative force accuracy = 1.750725e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.012749406 -4.6774021 -7879.2539 -9426.796 -7541.2383 -3.3003443e-09 0.099078554 8.6297147e-09 -4.6774021 -7879.2539 -9426.796 -7541.2383 -3.3003443e-09 0.099078554 8.6297147e-09 Loop time of 3.2e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91192 ave 91192 max 91192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91192 Ave neighs/atom = 3799.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074813822 0.04427642 0.10584315) to (5.9155506 3.5785975 6.9352343) with tilt (-2.0310173e-15 -6.1303759e-08 1.4918371e-15) triclinic box = (0.074813822 0.044287462 0.10584315) to (5.9155506 3.5794899 6.9352343) with tilt (-2.0310173e-15 -6.1303759e-08 1.4918371e-15) triclinic box = (0.074813822 0.044287462 0.10586954) to (5.9155506 3.5794899 6.9369638) with tilt (-2.0310173e-15 -6.1303759e-08 1.4918371e-15) triclinic box = (0.074813822 0.044287462 0.10586954) to (5.9155506 3.5794899 6.9369638) with tilt (-2.0315238e-15 -6.1303759e-08 1.4918371e-15) triclinic box = (0.074813822 0.044287462 0.10586954) to (5.9155506 3.5794899 6.9369638) with tilt (-2.0315238e-15 -6.1319047e-08 1.4918371e-15) triclinic box = (0.074813822 0.044287462 0.10586954) to (5.9155506 3.5794899 6.9369638) with tilt (-2.0315238e-15 -6.1319047e-08 1.4922091e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911335 estimated absolute RMS force accuracy = 2.5203467e-05 estimated relative force accuracy = 1.7502839e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.014061036 -4.6773834 -8640.3497 -10224.996 -8393.2608 2.02505e-10 -0.12392843 -9.0718504e-09 -4.6773834 -8640.3497 -10224.996 -8393.2608 2.02505e-10 -0.12392843 -9.0718504e-09 Loop time of 3.6e-07 on 1 procs for 0 steps with 24 atoms 277.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.6e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074832474 0.044287462 0.10586954) to (5.9170254 3.5794899 6.9369638) with tilt (-2.0315238e-15 -6.1319047e-08 1.4922091e-15) triclinic box = (0.074832474 0.044298503 0.10586954) to (5.9170254 3.5803823 6.9369638) with tilt (-2.0315238e-15 -6.1319047e-08 1.4922091e-15) triclinic box = (0.074832474 0.044298503 0.10589594) to (5.9170254 3.5803823 6.9386933) with tilt (-2.0315238e-15 -6.1319047e-08 1.4922091e-15) triclinic box = (0.074832474 0.044298503 0.10589594) to (5.9170254 3.5803823 6.9386933) with tilt (-2.0320303e-15 -6.1319047e-08 1.4922091e-15) triclinic box = (0.074832474 0.044298503 0.10589594) to (5.9170254 3.5803823 6.9386933) with tilt (-2.0320303e-15 -6.1334334e-08 1.4922091e-15) triclinic box = (0.074832474 0.044298503 0.10589594) to (5.9170254 3.5803823 6.9386933) with tilt (-2.0320303e-15 -6.1334334e-08 1.4925812e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18911088 estimated absolute RMS force accuracy = 2.5197121e-05 estimated relative force accuracy = 1.7498432e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.015370661 -4.6773636 -9403.8634 -11023.375 -9242.8957 9.9268266e-10 -0.026862454 -2.3877954e-09 -4.6773636 -9403.8634 -11023.375 -9242.8957 9.9268266e-10 -0.026862454 -2.3877954e-09 Loop time of 3.31e-07 on 1 procs for 0 steps with 24 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: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90972 ave 90972 max 90972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90972 Ave neighs/atom = 3790.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074851126 0.044298503 0.10589594) to (5.9185003 3.5803823 6.9386933) with tilt (-2.0320303e-15 -6.1334334e-08 1.4925812e-15) triclinic box = (0.074851126 0.044309545 0.10589594) to (5.9185003 3.5812747 6.9386933) with tilt (-2.0320303e-15 -6.1334334e-08 1.4925812e-15) triclinic box = (0.074851126 0.044309545 0.10592233) to (5.9185003 3.5812747 6.9404228) with tilt (-2.0320303e-15 -6.1334334e-08 1.4925812e-15) triclinic box = (0.074851126 0.044309545 0.10592233) to (5.9185003 3.5812747 6.9404228) with tilt (-2.0325368e-15 -6.1334334e-08 1.4925812e-15) triclinic box = (0.074851126 0.044309545 0.10592233) to (5.9185003 3.5812747 6.9404228) with tilt (-2.0325368e-15 -6.1349622e-08 1.4925812e-15) triclinic box = (0.074851126 0.044309545 0.10592233) to (5.9185003 3.5812747 6.9404228) with tilt (-2.0325368e-15 -6.1349622e-08 1.4929532e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910841 estimated absolute RMS force accuracy = 2.5190779e-05 estimated relative force accuracy = 1.7494028e-06 KSpace vectors: actual max1d max3d = 12 2 62 kxmax kymax kzmax = 1 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.016674714 -4.6773156 -10159.887 -11814.542 -10082.219 1.1867121e-08 -0.12663125 2.0391363e-10 -4.6773156 -10159.887 -11814.542 -10082.219 1.1867121e-08 -0.12663125 2.0391363e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90828 ave 90828 max 90828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90828 Ave neighs/atom = 3784.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074869778 0.044309545 0.10592233) to (5.9199751 3.5812747 6.9404228) with tilt (-2.0325368e-15 -6.1349622e-08 1.4929532e-15) triclinic box = (0.074869778 0.044320586 0.10592233) to (5.9199751 3.5821672 6.9404228) with tilt (-2.0325368e-15 -6.1349622e-08 1.4929532e-15) triclinic box = (0.074869778 0.044320586 0.10594873) to (5.9199751 3.5821672 6.9421523) with tilt (-2.0325368e-15 -6.1349622e-08 1.4929532e-15) triclinic box = (0.074869778 0.044320586 0.10594873) to (5.9199751 3.5821672 6.9421523) with tilt (-2.0330433e-15 -6.1349622e-08 1.4929532e-15) triclinic box = (0.074869778 0.044320586 0.10594873) to (5.9199751 3.5821672 6.9421523) with tilt (-2.0330433e-15 -6.136491e-08 1.4929532e-15) triclinic box = (0.074869778 0.044320586 0.10594873) to (5.9199751 3.5821672 6.9421523) with tilt (-2.0330433e-15 -6.136491e-08 1.4933252e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910594 estimated absolute RMS force accuracy = 2.5184442e-05 estimated relative force accuracy = 1.7489627e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.017986561 -4.6772997 -10916.166 -12606.326 -10929.496 2.9585528e-09 0.0029350926 4.2438469e-09 -4.6772997 -10916.166 -12606.326 -10929.496 2.9585528e-09 0.0029350926 4.2438469e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90748 ave 90748 max 90748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90748 Ave neighs/atom = 3781.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.07488843 0.044320586 0.10594873) to (5.9214499 3.5821672 6.9421523) with tilt (-2.0330433e-15 -6.136491e-08 1.4933252e-15) triclinic box = (0.07488843 0.044331628 0.10594873) to (5.9214499 3.5830596 6.9421523) with tilt (-2.0330433e-15 -6.136491e-08 1.4933252e-15) triclinic box = (0.07488843 0.044331628 0.10597512) to (5.9214499 3.5830596 6.9438817) with tilt (-2.0330433e-15 -6.136491e-08 1.4933252e-15) triclinic box = (0.07488843 0.044331628 0.10597512) to (5.9214499 3.5830596 6.9438817) with tilt (-2.0335498e-15 -6.136491e-08 1.4933252e-15) triclinic box = (0.07488843 0.044331628 0.10597512) to (5.9214499 3.5830596 6.9438817) with tilt (-2.0335498e-15 -6.1380198e-08 1.4933252e-15) triclinic box = (0.07488843 0.044331628 0.10597512) to (5.9214499 3.5830596 6.9438817) with tilt (-2.0335498e-15 -6.1380198e-08 1.4936972e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18910347 estimated absolute RMS force accuracy = 2.517811e-05 estimated relative force accuracy = 1.748523e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.019297388 -4.6772686 -11670.049 -13394.058 -11766.334 -6.9829584e-09 0.002218356 3.9870784e-10 -4.6772686 -11670.049 -13394.058 -11766.334 -6.9829584e-09 0.002218356 3.9870784e-10 Loop time of 3.4e-07 on 1 procs for 0 steps with 24 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90684 ave 90684 max 90684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90684 Ave neighs/atom = 3778.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074907083 0.044331628 0.10597512) to (5.9229248 3.5830596 6.9438817) with tilt (-2.0335498e-15 -6.1380198e-08 1.4936972e-15) triclinic box = (0.074907083 0.044342669 0.10597512) to (5.9229248 3.583952 6.9438817) with tilt (-2.0335498e-15 -6.1380198e-08 1.4936972e-15) triclinic box = (0.074907083 0.044342669 0.10600152) to (5.9229248 3.583952 6.9456112) with tilt (-2.0335498e-15 -6.1380198e-08 1.4936972e-15) triclinic box = (0.074907083 0.044342669 0.10600152) to (5.9229248 3.583952 6.9456112) with tilt (-2.0340563e-15 -6.1380198e-08 1.4936972e-15) triclinic box = (0.074907083 0.044342669 0.10600152) to (5.9229248 3.583952 6.9456112) with tilt (-2.0340563e-15 -6.1395485e-08 1.4936972e-15) triclinic box = (0.074907083 0.044342669 0.10600152) to (5.9229248 3.583952 6.9456112) with tilt (-2.0340563e-15 -6.1395485e-08 1.4940693e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.189101 estimated absolute RMS force accuracy = 2.5171783e-05 estimated relative force accuracy = 1.7480836e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.020596717 -4.6772228 -12417.024 -14178.36 -12599.23 -3.1088003e-09 0.17979563 2.6778169e-09 -4.6772228 -12417.024 -14178.36 -12599.23 -3.1088003e-09 0.17979563 2.6778169e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90568 ave 90568 max 90568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90568 Ave neighs/atom = 3773.6667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074925735 0.044342669 0.10600152) to (5.9243996 3.583952 6.9456112) with tilt (-2.0340563e-15 -6.1395485e-08 1.4940693e-15) triclinic box = (0.074925735 0.044353711 0.10600152) to (5.9243996 3.5848444 6.9456112) with tilt (-2.0340563e-15 -6.1395485e-08 1.4940693e-15) triclinic box = (0.074925735 0.044353711 0.10602791) to (5.9243996 3.5848444 6.9473407) with tilt (-2.0340563e-15 -6.1395485e-08 1.4940693e-15) triclinic box = (0.074925735 0.044353711 0.10602791) to (5.9243996 3.5848444 6.9473407) with tilt (-2.0345628e-15 -6.1395485e-08 1.4940693e-15) triclinic box = (0.074925735 0.044353711 0.10602791) to (5.9243996 3.5848444 6.9473407) with tilt (-2.0345628e-15 -6.1410773e-08 1.4940693e-15) triclinic box = (0.074925735 0.044353711 0.10602791) to (5.9243996 3.5848444 6.9473407) with tilt (-2.0345628e-15 -6.1410773e-08 1.4944413e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909853 estimated absolute RMS force accuracy = 2.516546e-05 estimated relative force accuracy = 1.7476445e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.021907375 -4.6771801 -13166.974 -14958.157 -13430.242 1.5572576e-09 0.1167734 -5.9647705e-09 -4.6771801 -13166.974 -14958.157 -13430.242 1.5572576e-09 0.1167734 -5.9647705e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90444 ave 90444 max 90444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90444 Ave neighs/atom = 3768.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074944387 0.044353711 0.10602791) to (5.9258744 3.5848444 6.9473407) with tilt (-2.0345628e-15 -6.1410773e-08 1.4944413e-15) triclinic box = (0.074944387 0.044364752 0.10602791) to (5.9258744 3.5857368 6.9473407) with tilt (-2.0345628e-15 -6.1410773e-08 1.4944413e-15) triclinic box = (0.074944387 0.044364752 0.10605431) to (5.9258744 3.5857368 6.9490702) with tilt (-2.0345628e-15 -6.1410773e-08 1.4944413e-15) triclinic box = (0.074944387 0.044364752 0.10605431) to (5.9258744 3.5857368 6.9490702) with tilt (-2.0350692e-15 -6.1410773e-08 1.4944413e-15) triclinic box = (0.074944387 0.044364752 0.10605431) to (5.9258744 3.5857368 6.9490702) with tilt (-2.0350692e-15 -6.1426061e-08 1.4944413e-15) triclinic box = (0.074944387 0.044364752 0.10605431) to (5.9258744 3.5857368 6.9490702) with tilt (-2.0350692e-15 -6.1426061e-08 1.4948133e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909606 estimated absolute RMS force accuracy = 2.5159142e-05 estimated relative force accuracy = 1.7472057e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.023210863 -4.6771599 -13910.79 -15742.537 -14266.645 -7.3222419e-09 0.082569659 2.0006352e-09 -4.6771599 -13910.79 -15742.537 -14266.645 -7.3222419e-09 0.082569659 2.0006352e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 24 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90388 ave 90388 max 90388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90388 Ave neighs/atom = 3766.1667 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074963039 0.044364752 0.10605431) to (5.9273493 3.5857368 6.9490702) with tilt (-2.0350692e-15 -6.1426061e-08 1.4948133e-15) triclinic box = (0.074963039 0.044375794 0.10605431) to (5.9273493 3.5866292 6.9490702) with tilt (-2.0350692e-15 -6.1426061e-08 1.4948133e-15) triclinic box = (0.074963039 0.044375794 0.1060807) to (5.9273493 3.5866292 6.9507997) with tilt (-2.0350692e-15 -6.1426061e-08 1.4948133e-15) triclinic box = (0.074963039 0.044375794 0.1060807) to (5.9273493 3.5866292 6.9507997) with tilt (-2.0355757e-15 -6.1426061e-08 1.4948133e-15) triclinic box = (0.074963039 0.044375794 0.1060807) to (5.9273493 3.5866292 6.9507997) with tilt (-2.0355757e-15 -6.1441348e-08 1.4948133e-15) triclinic box = (0.074963039 0.044375794 0.1060807) to (5.9273493 3.5866292 6.9507997) with tilt (-2.0355757e-15 -6.1441348e-08 1.4951854e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1890936 estimated absolute RMS force accuracy = 2.5152829e-05 estimated relative force accuracy = 1.7467673e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.024517447 -4.6771072 -14652.724 -16516.021 -15087.459 6.6327001e-09 -0.17517779 -9.838763e-09 -4.6771072 -14652.724 -16516.021 -15087.459 6.6327001e-09 -0.17517779 -9.838763e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 24 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90348 ave 90348 max 90348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90348 Ave neighs/atom = 3764.5 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.074981691 0.044375794 0.1060807) to (5.9288241 3.5866292 6.9507997) with tilt (-2.0355757e-15 -6.1441348e-08 1.4951854e-15) triclinic box = (0.074981691 0.044386835 0.1060807) to (5.9288241 3.5875217 6.9507997) with tilt (-2.0355757e-15 -6.1441348e-08 1.4951854e-15) triclinic box = (0.074981691 0.044386835 0.1061071) to (5.9288241 3.5875217 6.9525292) with tilt (-2.0355757e-15 -6.1441348e-08 1.4951854e-15) triclinic box = (0.074981691 0.044386835 0.1061071) to (5.9288241 3.5875217 6.9525292) with tilt (-2.0360822e-15 -6.1441348e-08 1.4951854e-15) triclinic box = (0.074981691 0.044386835 0.1061071) to (5.9288241 3.5875217 6.9525292) with tilt (-2.0360822e-15 -6.1456636e-08 1.4951854e-15) triclinic box = (0.074981691 0.044386835 0.1061071) to (5.9288241 3.5875217 6.9525292) with tilt (-2.0360822e-15 -6.1456636e-08 1.4955574e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18909113 estimated absolute RMS force accuracy = 2.514652e-05 estimated relative force accuracy = 1.7463292e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 878 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 20.64 | 20.64 | 20.64 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 878 0.025817669 -4.6770578 -15391.218 -17286.909 -15909.103 1.0513892e-08 -0.028858495 8.6814459e-10 -4.6770578 -15391.218 -17286.909 -15909.103 1.0513892e-08 -0.028858495 8.6814459e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 24 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90332 ave 90332 max 90332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90332 Ave neighs/atom = 3763.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 78.994950798969952643 found at scale 1 at step number 0 Changing box ... triclinic box = (0.074608648 0.044386835 0.1061071) to (5.8993275 3.5875217 6.9525292) with tilt (-2.0360822e-15 -6.1456636e-08 1.4955574e-15) triclinic box = (0.074608648 0.044166005 0.1061071) to (5.8993275 3.5696733 6.9525292) with tilt (-2.0360822e-15 -6.1456636e-08 1.4955574e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0360822e-15 -6.1456636e-08 1.4955574e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1456636e-08 1.4955574e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4955574e-15) triclinic box = (0.074608648 0.044166005 0.1055792) to (5.8993275 3.5696733 6.9179395) with tilt (-2.0259525e-15 -6.1150882e-08 1.4881168e-15) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914058 estimated absolute RMS force accuracy = 2.527359e-05 estimated relative force accuracy = 1.7551537e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 878 Per MPI rank memory allocation (min/avg/max) = 22.89 | 22.89 | 22.89 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 878 0 -4.6775194 -88.413815 -1278.4182 1129.8472 -1.991588e-09 0.16228849 4.3120593e-09 -4.6775194 -88.413815 -1278.4182 1129.8472 -1.991588e-09 0.16228849 4.3120593e-09 882 0 -4.6775279 -60.216984 -853.66294 786.09435 1.1823086e-09 0.16446934 2.8008983e-09 -4.6775279 -60.216984 -853.66294 786.09435 1.1823086e-09 0.16446934 2.8008983e-09 Loop time of 0.0341672 on 1 procs for 4 steps with 24 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 = -4.67751936012888 -4.67752794034685 -4.67752794034685 Force two-norm initial, final = 0.14916694 0.10145733 Force max component initial, final = 0.11162379 0.074555237 Final line search alpha, max atom move = 2.0957616e-05 1.5625e-06 Iterations, force evaluations = 4 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030662 | 0.030662 | 0.030662 | 0.0 | 89.74 Bond | 4.9e-06 | 4.9e-06 | 4.9e-06 | 0.0 | 0.01 Kspace | 4.857e-05 | 4.857e-05 | 4.857e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.254e-06 | 2.254e-06 | 2.254e-06 | 0.0 | 0.01 Other | | 0.001841 | | | 5.39 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91852 ave 91852 max 91852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91852 Ave neighs/atom = 3827.1667 Ave special neighs/atom = 1 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) = 0.18914075 estimated absolute RMS force accuracy = 2.5274031e-05 estimated relative force accuracy = 1.7551843e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 882 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) = 20.64 | 20.64 | 20.64 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 882 0.0073749005 -4.6775279 -60.223615 -853.66292 786.04733 -9.0868312e-09 0.16448043 -7.9551045e-09 -4.6775279 -60.223615 -853.66292 786.04733 -9.0868312e-09 0.16448043 -7.9551045e-09 916 0.0033661994 -4.677521 -80.821369 -993.26485 859.85912 5.6323558e-09 0.065491339 -7.0344628e-10 -4.677521 -80.821369 -993.26485 859.85912 5.6323558e-09 0.065491339 -7.0344628e-10 Loop time of 0.104076 on 1 procs for 34 steps with 24 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 = -4.67752794033523 -4.6775204746649 -4.67752097843515 Force two-norm initial, final = 0.029685723 0.0099754955 Force max component initial, final = 0.0073749005 0.0033661994 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098405 | 0.098405 | 0.098405 | 0.0 | 94.55 Bond | 1.095e-05 | 1.095e-05 | 1.095e-05 | 0.0 | 0.01 Kspace | 0.00015723 | 0.00015723 | 0.00015723 | 0.0 | 0.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051073 | 0.0051073 | 0.0051073 | 0.0 | 4.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003953 | | | 0.38 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20256 ave 20256 max 20256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91868 ave 91868 max 91868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91868 Ave neighs/atom = 3827.8333 Ave special neighs/atom = 1 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (5.82459852476929, 0.0, 0.0) Angstrom Relaxed b = (7.90416326180028e-15, 3.52444963900136, 0.0) Angstrom Relaxed c = (1.21767727256263e-07, -3.03937778043509e-16, 6.81419358060769) Angstrom Energy per atom = -4.67752097843515 eV/atom ====================================== 5.82459852476929 3.52444963900136 6.81419358060769 7.90416326180028e-15 1.21767727256263e-07 -3.03937778043509e-16 -4.67752097843515 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18914075 estimated absolute RMS force accuracy = 2.5274031e-05 estimated relative force accuracy = 1.7551843e-06 KSpace vectors: actual max1d max3d = 13 2 62 kxmax kymax kzmax = 2 1 2 Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:08 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. Successfully added property instance for parameter set 0