model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_hP4_194_c_d path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.76305 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 6 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 2 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 = 0.004 seconds Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.76305 0 0) Setting atom values ... 2 settings made for charge Setting atom values ... 2 settings made for charge Setting atom values ... 2 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0536922 4.2374) with tilt (-1.76305 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.2374) with tilt (-1.76305 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.76305 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375852 estimated absolute RMS force accuracy = 1.7148496e-05 estimated relative force accuracy = 1.1908972e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.8405724e-14 -13.629223 -25837.597 -25837.597 -22604.678 1.2381473e-09 1.938579e-09 -2.6305704e-09 -13.629223 -25837.597 -25837.597 -22604.678 1.2381473e-09 1.938579e-09 -2.6305704e-09 Loop time of 1.382e-06 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.382e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0384237 4.216213) with tilt (-1.7542347 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0391871 4.216213) with tilt (-1.7542347 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0391871 4.2172724) with tilt (-1.7542347 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0391871 4.2172724) with tilt (-1.7546755 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0391871 4.2172724) with tilt (-1.7546755 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.509351 3.0391871 4.2172724) with tilt (-1.7546755 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375596 estimated absolute RMS force accuracy = 1.714664e-05 estimated relative force accuracy = 1.1907683e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.4194869e-14 -13.629168 -27142.157 -27142.157 -24045.202 1.8256493e-09 -3.1401222e-09 -1.2049034e-09 -13.629168 -27142.157 -27142.157 -24045.202 1.8256493e-09 -3.1401222e-09 -1.2049034e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0391871 4.2172724) with tilt (-1.7546755 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0399506 4.2172724) with tilt (-1.7546755 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0399506 4.2183317) with tilt (-1.7546755 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0399506 4.2183317) with tilt (-1.7551163 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0399506 4.2183317) with tilt (-1.7551163 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5102325 3.0399506 4.2183317) with tilt (-1.7551163 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837534 estimated absolute RMS force accuracy = 1.7144787e-05 estimated relative force accuracy = 1.1906396e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.9960036e-14 -13.629059 -28435.898 -28435.898 -25474.437 1.1509198e-09 2.9699241e-09 -2.1674788e-10 -13.629059 -28435.898 -28435.898 -25474.437 1.1509198e-09 2.9699241e-09 -2.1674788e-10 Loop time of 6.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.0399506 4.2183317) with tilt (-1.7551163 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.040714 4.2183317) with tilt (-1.7551163 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.040714 4.2193911) with tilt (-1.7551163 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.040714 4.2193911) with tilt (-1.755557 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.040714 4.2193911) with tilt (-1.755557 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5111141 3.040714 4.2193911) with tilt (-1.755557 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375083 estimated absolute RMS force accuracy = 1.7142936e-05 estimated relative force accuracy = 1.190511e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.9031894e-14 -13.628928 -29721.296 -29721.296 -26898.164 -4.2669615e-10 3.9539335e-10 4.8948473e-09 -13.628928 -29721.296 -29721.296 -26898.164 -4.2669615e-10 3.9539335e-10 4.8948473e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.040714 4.2193911) with tilt (-1.755557 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.0414774 4.2193911) with tilt (-1.755557 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.0414774 4.2204504) with tilt (-1.755557 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.0414774 4.2204504) with tilt (-1.7559978 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.0414774 4.2204504) with tilt (-1.7559978 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5119956 3.0414774 4.2204504) with tilt (-1.7559978 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374827 estimated absolute RMS force accuracy = 1.7141087e-05 estimated relative force accuracy = 1.1903826e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.4837025e-14 -13.628853 -31022.604 -31022.604 -28314.497 5.277554e-10 -3.8489161e-09 -7.8063146e-10 -13.628853 -31022.604 -31022.604 -28314.497 5.277554e-10 -3.8489161e-09 -7.8063146e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0414774 4.2204504) with tilt (-1.7559978 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0422408 4.2204504) with tilt (-1.7559978 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0422408 4.2215098) with tilt (-1.7559978 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0422408 4.2215098) with tilt (-1.7564386 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0422408 4.2215098) with tilt (-1.7564386 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5128771 3.0422408 4.2215098) with tilt (-1.7564386 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374571 estimated absolute RMS force accuracy = 1.7139241e-05 estimated relative force accuracy = 1.1902544e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.1070259e-14 -13.628754 -32306.878 -32306.878 -29729.331 5.3790404e-11 4.0138802e-09 4.2791525e-10 -13.628754 -32306.878 -32306.878 -29729.331 5.3790404e-11 4.0138802e-09 4.2791525e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0422408 4.2215098) with tilt (-1.7564386 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0430043 4.2215098) with tilt (-1.7564386 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0430043 4.2225691) with tilt (-1.7564386 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0430043 4.2225691) with tilt (-1.7568793 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0430043 4.2225691) with tilt (-1.7568793 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5137586 3.0430043 4.2225691) with tilt (-1.7568793 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374315 estimated absolute RMS force accuracy = 1.7137397e-05 estimated relative force accuracy = 1.1901264e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.5741189e-14 -13.628621 -33582.22 -33582.22 -31142.877 2.6457987e-09 -6.4958379e-10 -2.2064177e-09 -13.628621 -33582.22 -33582.22 -31142.877 2.6457987e-09 -6.4958379e-10 -2.2064177e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0430043 4.2225691) with tilt (-1.7568793 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0437677 4.2225691) with tilt (-1.7568793 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0437677 4.2236285) with tilt (-1.7568793 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0437677 4.2236285) with tilt (-1.7573201 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0437677 4.2236285) with tilt (-1.7573201 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5146402 3.0437677 4.2236285) with tilt (-1.7573201 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374059 estimated absolute RMS force accuracy = 1.7135556e-05 estimated relative force accuracy = 1.1899985e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.5265128e-14 -13.628492 -34855.143 -34855.143 -32551.083 2.3240866e-09 -2.604337e-09 -7.370492e-09 -13.628492 -34855.143 -34855.143 -32551.083 2.3240866e-09 -2.604337e-09 -7.370492e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0437677 4.2236285) with tilt (-1.7573201 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0445311 4.2236285) with tilt (-1.7573201 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0445311 4.2246878) with tilt (-1.7573201 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0445311 4.2246878) with tilt (-1.7577608 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0445311 4.2246878) with tilt (-1.7577608 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5155217 3.0445311 4.2246878) with tilt (-1.7577608 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373803 estimated absolute RMS force accuracy = 1.7133717e-05 estimated relative force accuracy = 1.1898708e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.6415315e-14 -13.628393 -36128.732 -36128.732 -33954.251 1.6784584e-10 -2.0738113e-10 -2.0542804e-09 -13.628393 -36128.732 -36128.732 -33954.251 1.6784584e-10 -2.0738113e-10 -2.0542804e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0445311 4.2246878) with tilt (-1.7577608 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0452945 4.2246878) with tilt (-1.7577608 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0452945 4.2257472) with tilt (-1.7577608 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0452945 4.2257472) with tilt (-1.7582016 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0452945 4.2257472) with tilt (-1.7582016 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5164032 3.0452945 4.2257472) with tilt (-1.7582016 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373547 estimated absolute RMS force accuracy = 1.713188e-05 estimated relative force accuracy = 1.1897432e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.8191672e-14 -13.628264 -37393.905 -37393.905 -35354.415 4.2765187e-09 -1.4303395e-09 -3.9762719e-09 -13.628264 -37393.905 -37393.905 -35354.415 4.2765187e-09 -1.4303395e-09 -3.9762719e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0452945 4.2257472) with tilt (-1.7582016 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0460579 4.2257472) with tilt (-1.7582016 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0460579 4.2268065) with tilt (-1.7582016 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0460579 4.2268065) with tilt (-1.7586424 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0460579 4.2268065) with tilt (-1.7586424 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5172847 3.0460579 4.2268065) with tilt (-1.7586424 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373292 estimated absolute RMS force accuracy = 1.7130046e-05 estimated relative force accuracy = 1.1896159e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.9960036e-14 -13.628121 -38651.811 -38651.811 -36747.812 2.6592026e-10 1.7502405e-09 5.7877722e-10 -13.628121 -38651.811 -38651.811 -36747.812 2.6592026e-10 1.7502405e-09 5.7877722e-10 Loop time of 5.21e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17762 ave 17762 max 17762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17762 Ave neighs/atom = 2960.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0460579 4.2268065) with tilt (-1.7586424 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0468214 4.2268065) with tilt (-1.7586424 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0468214 4.2278659) with tilt (-1.7586424 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0468214 4.2278659) with tilt (-1.7590831 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0468214 4.2278659) with tilt (-1.7590831 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5181663 3.0468214 4.2278659) with tilt (-1.7590831 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18373036 estimated absolute RMS force accuracy = 1.7128215e-05 estimated relative force accuracy = 1.1894887e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.0190073e-14 -13.627979 -39909.406 -39909.406 -38136.767 1.6798313e-09 -3.0656456e-10 6.2057642e-10 -13.627979 -39909.406 -39909.406 -38136.767 1.6798313e-09 -3.0656456e-10 6.2057642e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 2936.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0468214 4.2278659) with tilt (-1.7590831 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0475848 4.2278659) with tilt (-1.7590831 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0475848 4.2289252) with tilt (-1.7590831 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0475848 4.2289252) with tilt (-1.7595239 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0475848 4.2289252) with tilt (-1.7595239 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5190478 3.0475848 4.2289252) with tilt (-1.7595239 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837278 estimated absolute RMS force accuracy = 1.7126386e-05 estimated relative force accuracy = 1.1893617e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.0036416e-13 -13.62785 -41164.834 -41164.834 -39524.023 8.0938407e-10 1.088043e-09 -9.3751251e-09 -13.62785 -41164.834 -41164.834 -39524.023 8.0938407e-10 1.088043e-09 -9.3751251e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 2936.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0475848 4.2289252) with tilt (-1.7595239 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0483482 4.2289252) with tilt (-1.7595239 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0483482 4.2299846) with tilt (-1.7595239 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0483482 4.2299846) with tilt (-1.7599647 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0483482 4.2299846) with tilt (-1.7599647 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.5199293 3.0483482 4.2299846) with tilt (-1.7599647 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372525 estimated absolute RMS force accuracy = 1.7124559e-05 estimated relative force accuracy = 1.1892348e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.4837025e-14 -13.627714 -42416.918 -42416.918 -40905.662 4.9663231e-09 -1.3389213e-09 4.4885547e-09 -13.627714 -42416.918 -42416.918 -40905.662 4.9663231e-09 -1.3389213e-09 4.4885547e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 2936.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5208108 3.0483482 4.2299846) with tilt (-1.7599647 0 0) triclinic box = (0 0 0) to (3.5208108 3.0491116 4.2299846) with tilt (-1.7599647 0 0) triclinic box = (0 0 0) to (3.5208108 3.0491116 4.2310439) with tilt (-1.7599647 0 0) triclinic box = (0 0 0) to (3.5208108 3.0491116 4.2310439) with tilt (-1.7604054 0 0) triclinic box = (0 0 0) to (3.5208108 3.0491116 4.2310439) with tilt (-1.7604054 0 0) triclinic box = (0 0 0) to (3.5208108 3.0491116 4.2310439) with tilt (-1.7604054 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372269 estimated absolute RMS force accuracy = 1.7122735e-05 estimated relative force accuracy = 1.1891081e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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: 107 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 0 1.2168044e-13 -13.627535 -43658.922 -43658.922 -42279.347 1.5564254e-10 9.8541697e-10 9.3258588e-09 -13.627535 -43658.922 -43658.922 -42279.347 1.5564254e-10 9.8541697e-10 9.3258588e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 2936.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5216924 3.0491116 4.2310439) with tilt (-1.7604054 0 0) triclinic box = (0 0 0) to (3.5216924 3.0498751 4.2310439) with tilt (-1.7604054 0 0) triclinic box = (0 0 0) to (3.5216924 3.0498751 4.2321032) with tilt (-1.7604054 0 0) triclinic box = (0 0 0) to (3.5216924 3.0498751 4.2321032) with tilt (-1.7608462 0 0) triclinic box = (0 0 0) to (3.5216924 3.0498751 4.2321032) with tilt (-1.7608462 0 0) triclinic box = (0 0 0) to (3.5216924 3.0498751 4.2321032) with tilt (-1.7608462 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18372014 estimated absolute RMS force accuracy = 1.7120913e-05 estimated relative force accuracy = 1.1889816e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.8159701e-14 -13.627389 -44902.793 -44902.793 -43654.245 9.3947583e-10 1.0370476e-09 3.5564254e-09 -13.627389 -44902.793 -44902.793 -43654.245 9.3947583e-10 1.0370476e-09 3.5564254e-09 Loop time of 3.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17618 ave 17618 max 17618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17618 Ave neighs/atom = 2936.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5225739 3.0498751 4.2321032) with tilt (-1.7608462 0 0) triclinic box = (0 0 0) to (3.5225739 3.0506385 4.2321032) with tilt (-1.7608462 0 0) triclinic box = (0 0 0) to (3.5225739 3.0506385 4.2331626) with tilt (-1.7608462 0 0) triclinic box = (0 0 0) to (3.5225739 3.0506385 4.2331626) with tilt (-1.7612869 0 0) triclinic box = (0 0 0) to (3.5225739 3.0506385 4.2331626) with tilt (-1.7612869 0 0) triclinic box = (0 0 0) to (3.5225739 3.0506385 4.2331626) with tilt (-1.7612869 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371758 estimated absolute RMS force accuracy = 1.7119094e-05 estimated relative force accuracy = 1.1888553e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.7184479e-14 -13.627243 -46142.422 -46142.422 -45007.662 -1.4403468e-09 1.5296056e-09 -3.0439311e-09 -13.627243 -46142.422 -46142.422 -45007.662 -1.4403468e-09 1.5296056e-09 -3.0439311e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17588 Ave neighs/atom = 2931.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5234554 3.0506385 4.2331626) with tilt (-1.7612869 0 0) triclinic box = (0 0 0) to (3.5234554 3.0514019 4.2331626) with tilt (-1.7612869 0 0) triclinic box = (0 0 0) to (3.5234554 3.0514019 4.234222) with tilt (-1.7612869 0 0) triclinic box = (0 0 0) to (3.5234554 3.0514019 4.234222) with tilt (-1.7617277 0 0) triclinic box = (0 0 0) to (3.5234554 3.0514019 4.234222) with tilt (-1.7617277 0 0) triclinic box = (0 0 0) to (3.5234554 3.0514019 4.234222) with tilt (-1.7617277 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371503 estimated absolute RMS force accuracy = 1.7117277e-05 estimated relative force accuracy = 1.1887291e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.7287508e-14 -13.627073 -47374.738 -47374.738 -46371.105 -9.8174557e-11 -9.1123103e-10 5.9009198e-09 -13.627073 -47374.738 -47374.738 -46371.105 -9.8174557e-11 -9.1123103e-10 5.9009198e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5243369 3.0514019 4.234222) with tilt (-1.7617277 0 0) triclinic box = (0 0 0) to (3.5243369 3.0521653 4.234222) with tilt (-1.7617277 0 0) triclinic box = (0 0 0) to (3.5243369 3.0521653 4.2352813) with tilt (-1.7617277 0 0) triclinic box = (0 0 0) to (3.5243369 3.0521653 4.2352813) with tilt (-1.7621685 0 0) triclinic box = (0 0 0) to (3.5243369 3.0521653 4.2352813) with tilt (-1.7621685 0 0) triclinic box = (0 0 0) to (3.5243369 3.0521653 4.2352813) with tilt (-1.7621685 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18371247 estimated absolute RMS force accuracy = 1.7115463e-05 estimated relative force accuracy = 1.1886031e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.1744386e-14 -13.626885 -48604.548 -48604.548 -47729.673 2.0852376e-09 1.6802107e-09 2.8985503e-09 -13.626885 -48604.548 -48604.548 -47729.673 2.0852376e-09 1.6802107e-09 2.8985503e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5252185 3.0521653 4.2352813) with tilt (-1.7621685 0 0) triclinic box = (0 0 0) to (3.5252185 3.0529288 4.2352813) with tilt (-1.7621685 0 0) triclinic box = (0 0 0) to (3.5252185 3.0529288 4.2363406) with tilt (-1.7621685 0 0) triclinic box = (0 0 0) to (3.5252185 3.0529288 4.2363406) with tilt (-1.7626092 0 0) triclinic box = (0 0 0) to (3.5252185 3.0529288 4.2363406) with tilt (-1.7626092 0 0) triclinic box = (0 0 0) to (3.5252185 3.0529288 4.2363406) with tilt (-1.7626092 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370992 estimated absolute RMS force accuracy = 1.7113652e-05 estimated relative force accuracy = 1.1884773e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.6383344e-14 -13.626722 -49831.544 -49831.544 -49084.175 1.6621059e-10 3.6882879e-10 -7.0408582e-09 -13.626722 -49831.544 -49831.544 -49084.175 1.6621059e-10 3.6882879e-10 -7.0408582e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5261 3.0529288 4.2363406) with tilt (-1.7626092 0 0) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2363406) with tilt (-1.7626092 0 0) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.7626092 0 0) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.76305 0 0) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.76305 0 0) triclinic box = (0 0 0) to (3.5261 3.0536922 4.2374) with tilt (-1.76305 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370737 estimated absolute RMS force accuracy = 1.7111843e-05 estimated relative force accuracy = 1.1883517e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.6383344e-14 -13.626564 -51056.585 -51056.585 -50435.53 -3.3724618e-10 2.083216e-09 -4.9584721e-09 -13.626564 -51056.585 -51056.585 -50435.53 -3.3724618e-10 2.083216e-09 -4.9584721e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5269815 3.0536922 4.2374) with tilt (-1.76305 0 0) triclinic box = (0 0 0) to (3.5269815 3.0544556 4.2374) with tilt (-1.76305 0 0) triclinic box = (0 0 0) to (3.5269815 3.0544556 4.2384594) with tilt (-1.76305 0 0) triclinic box = (0 0 0) to (3.5269815 3.0544556 4.2384594) with tilt (-1.7634908 0 0) triclinic box = (0 0 0) to (3.5269815 3.0544556 4.2384594) with tilt (-1.7634908 0 0) triclinic box = (0 0 0) to (3.5269815 3.0544556 4.2384594) with tilt (-1.7634908 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370482 estimated absolute RMS force accuracy = 1.7110036e-05 estimated relative force accuracy = 1.1882262e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.4821039e-14 -13.626355 -52270.537 -52270.537 -51776.665 -1.0594166e-10 2.1709545e-09 -5.3254742e-09 -13.626355 -52270.537 -52270.537 -51776.665 -1.0594166e-10 2.1709545e-09 -5.3254742e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.527863 3.0544556 4.2384594) with tilt (-1.7634908 0 0) triclinic box = (0 0 0) to (3.527863 3.055219 4.2384594) with tilt (-1.7634908 0 0) triclinic box = (0 0 0) to (3.527863 3.055219 4.2395187) with tilt (-1.7634908 0 0) triclinic box = (0 0 0) to (3.527863 3.055219 4.2395187) with tilt (-1.7639315 0 0) triclinic box = (0 0 0) to (3.527863 3.055219 4.2395187) with tilt (-1.7639315 0 0) triclinic box = (0 0 0) to (3.527863 3.055219 4.2395187) with tilt (-1.7639315 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18370227 estimated absolute RMS force accuracy = 1.7108232e-05 estimated relative force accuracy = 1.188101e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.495604e-14 -13.626156 -53486.466 -53486.466 -53119.765 -3.0009308e-10 2.3720136e-09 3.6036736e-09 -13.626156 -53486.466 -53486.466 -53119.765 -3.0009308e-10 2.3720136e-09 3.6036736e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5287446 3.055219 4.2395187) with tilt (-1.7639315 0 0) triclinic box = (0 0 0) to (3.5287446 3.0559824 4.2395187) with tilt (-1.7639315 0 0) triclinic box = (0 0 0) to (3.5287446 3.0559824 4.240578) with tilt (-1.7639315 0 0) triclinic box = (0 0 0) to (3.5287446 3.0559824 4.240578) with tilt (-1.7643723 0 0) triclinic box = (0 0 0) to (3.5287446 3.0559824 4.240578) with tilt (-1.7643723 0 0) triclinic box = (0 0 0) to (3.5287446 3.0559824 4.240578) with tilt (-1.7643723 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369972 estimated absolute RMS force accuracy = 1.7106431e-05 estimated relative force accuracy = 1.1879759e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 5.3734794e-14 -13.625991 -54698.635 -54698.635 -54459.345 -3.3583898e-09 8.0295738e-10 1.7190197e-10 -13.625991 -54698.635 -54698.635 -54459.345 -3.3583898e-09 8.0295738e-10 1.7190197e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5296261 3.0559824 4.240578) with tilt (-1.7643723 0 0) triclinic box = (0 0 0) to (3.5296261 3.0567459 4.240578) with tilt (-1.7643723 0 0) triclinic box = (0 0 0) to (3.5296261 3.0567459 4.2416374) with tilt (-1.7643723 0 0) triclinic box = (0 0 0) to (3.5296261 3.0567459 4.2416374) with tilt (-1.764813 0 0) triclinic box = (0 0 0) to (3.5296261 3.0567459 4.2416374) with tilt (-1.764813 0 0) triclinic box = (0 0 0) to (3.5296261 3.0567459 4.2416374) with tilt (-1.764813 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369717 estimated absolute RMS force accuracy = 1.7104632e-05 estimated relative force accuracy = 1.187851e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.9960036e-14 -13.625785 -55899.014 -55899.014 -55785.473 -9.9865401e-10 -1.4820763e-10 1.0411349e-09 -13.625785 -55899.014 -55899.014 -55785.473 -9.9865401e-10 -1.4820763e-10 1.0411349e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5305076 3.0567459 4.2416374) with tilt (-1.764813 0 0) triclinic box = (0 0 0) to (3.5305076 3.0575093 4.2416374) with tilt (-1.764813 0 0) triclinic box = (0 0 0) to (3.5305076 3.0575093 4.2426968) with tilt (-1.764813 0 0) triclinic box = (0 0 0) to (3.5305076 3.0575093 4.2426968) with tilt (-1.7652538 0 0) triclinic box = (0 0 0) to (3.5305076 3.0575093 4.2426968) with tilt (-1.7652538 0 0) triclinic box = (0 0 0) to (3.5305076 3.0575093 4.2426968) with tilt (-1.7652538 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369462 estimated absolute RMS force accuracy = 1.7102836e-05 estimated relative force accuracy = 1.1877262e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.7144515e-14 -13.625575 -57103.25 -57103.25 -57124.278 3.228631e-09 4.5547973e-09 5.1430613e-09 -13.625575 -57103.25 -57103.25 -57124.278 3.228631e-09 4.5547973e-09 5.1430613e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5313891 3.0575093 4.2426968) with tilt (-1.7652538 0 0) triclinic box = (0 0 0) to (3.5313891 3.0582727 4.2426968) with tilt (-1.7652538 0 0) triclinic box = (0 0 0) to (3.5313891 3.0582727 4.2437561) with tilt (-1.7652538 0 0) triclinic box = (0 0 0) to (3.5313891 3.0582727 4.2437561) with tilt (-1.7656946 0 0) triclinic box = (0 0 0) to (3.5313891 3.0582727 4.2437561) with tilt (-1.7656946 0 0) triclinic box = (0 0 0) to (3.5313891 3.0582727 4.2437561) with tilt (-1.7656946 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18369207 estimated absolute RMS force accuracy = 1.7101042e-05 estimated relative force accuracy = 1.1876017e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.3306691e-14 -13.62537 -58302.638 -58302.638 -58449.818 1.0258917e-09 -1.0584828e-09 1.2780387e-09 -13.62537 -58302.638 -58302.638 -58449.818 1.0258917e-09 -1.0584828e-09 1.2780387e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5322707 3.0582727 4.2437561) with tilt (-1.7656946 0 0) triclinic box = (0 0 0) to (3.5322707 3.0590361 4.2437561) with tilt (-1.7656946 0 0) triclinic box = (0 0 0) to (3.5322707 3.0590361 4.2448154) with tilt (-1.7656946 0 0) triclinic box = (0 0 0) to (3.5322707 3.0590361 4.2448154) with tilt (-1.7661353 0 0) triclinic box = (0 0 0) to (3.5322707 3.0590361 4.2448154) with tilt (-1.7661353 0 0) triclinic box = (0 0 0) to (3.5322707 3.0590361 4.2448154) with tilt (-1.7661353 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368952 estimated absolute RMS force accuracy = 1.7099252e-05 estimated relative force accuracy = 1.1874773e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.6367359e-14 -13.62517 -59498.692 -59498.692 -59768.294 -1.1004041e-09 -3.086806e-09 2.4922805e-09 -13.62517 -59498.692 -59498.692 -59768.294 -1.1004041e-09 -3.086806e-09 2.4922805e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17528 ave 17528 max 17528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17528 Ave neighs/atom = 2921.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5331522 3.0590361 4.2448154) with tilt (-1.7661353 0 0) triclinic box = (0 0 0) to (3.5331522 3.0597996 4.2448154) with tilt (-1.7661353 0 0) triclinic box = (0 0 0) to (3.5331522 3.0597996 4.2458748) with tilt (-1.7661353 0 0) triclinic box = (0 0 0) to (3.5331522 3.0597996 4.2458748) with tilt (-1.7665761 0 0) triclinic box = (0 0 0) to (3.5331522 3.0597996 4.2458748) with tilt (-1.7665761 0 0) triclinic box = (0 0 0) to (3.5331522 3.0597996 4.2458748) with tilt (-1.7665761 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368698 estimated absolute RMS force accuracy = 1.7097463e-05 estimated relative force accuracy = 1.1873531e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 9.9031894e-14 -13.624951 -60689.758 -60689.758 -61080.394 3.0143097e-10 1.1529523e-09 3.7509101e-09 -13.624951 -60689.758 -60689.758 -61080.394 3.0143097e-10 1.1529523e-09 3.7509101e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 2913.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5340337 3.0597996 4.2458748) with tilt (-1.7665761 0 0) triclinic box = (0 0 0) to (3.5340337 3.060563 4.2458748) with tilt (-1.7665761 0 0) triclinic box = (0 0 0) to (3.5340337 3.060563 4.2469342) with tilt (-1.7665761 0 0) triclinic box = (0 0 0) to (3.5340337 3.060563 4.2469342) with tilt (-1.7670169 0 0) triclinic box = (0 0 0) to (3.5340337 3.060563 4.2469342) with tilt (-1.7670169 0 0) triclinic box = (0 0 0) to (3.5340337 3.060563 4.2469342) with tilt (-1.7670169 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368443 estimated absolute RMS force accuracy = 1.7095678e-05 estimated relative force accuracy = 1.1872291e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.1413093e-13 -13.624727 -61876.849 -61876.849 -62394.047 -4.0282279e-09 3.9988795e-10 -9.3605664e-09 -13.624727 -61876.849 -61876.849 -62394.047 -4.0282279e-09 3.9988795e-10 -9.3605664e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 2913.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5349152 3.060563 4.2469342) with tilt (-1.7670169 0 0) triclinic box = (0 0 0) to (3.5349152 3.0613264 4.2469342) with tilt (-1.7670169 0 0) triclinic box = (0 0 0) to (3.5349152 3.0613264 4.2479935) with tilt (-1.7670169 0 0) triclinic box = (0 0 0) to (3.5349152 3.0613264 4.2479935) with tilt (-1.7674576 0 0) triclinic box = (0 0 0) to (3.5349152 3.0613264 4.2479935) with tilt (-1.7674576 0 0) triclinic box = (0 0 0) to (3.5349152 3.0613264 4.2479935) with tilt (-1.7674576 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18368188 estimated absolute RMS force accuracy = 1.7093895e-05 estimated relative force accuracy = 1.1871053e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.5519144e-14 -13.624499 -63063.599 -63063.599 -63708.103 -1.9022876e-09 6.2131335e-10 1.0812346e-09 -13.624499 -63063.599 -63063.599 -63708.103 -1.9022876e-09 6.2131335e-10 1.0812346e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 2913.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5357968 3.0613264 4.2479935) with tilt (-1.7674576 0 0) triclinic box = (0 0 0) to (3.5357968 3.0620898 4.2479935) with tilt (-1.7674576 0 0) triclinic box = (0 0 0) to (3.5357968 3.0620898 4.2490528) with tilt (-1.7674576 0 0) triclinic box = (0 0 0) to (3.5357968 3.0620898 4.2490528) with tilt (-1.7678984 0 0) triclinic box = (0 0 0) to (3.5357968 3.0620898 4.2490528) with tilt (-1.7678984 0 0) triclinic box = (0 0 0) to (3.5357968 3.0620898 4.2490528) with tilt (-1.7678984 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367934 estimated absolute RMS force accuracy = 1.7092114e-05 estimated relative force accuracy = 1.1869816e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.7057471e-14 -13.624295 -64254.043 -64254.043 -65018.826 2.7497026e-09 -2.3655957e-10 2.6964756e-09 -13.624295 -64254.043 -64254.043 -65018.826 2.7497026e-09 -2.3655957e-10 2.6964756e-09 Loop time of 1.413e-06 on 1 procs for 0 steps with 6 atoms 141.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.413e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 2913.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5366783 3.0620898 4.2490528) with tilt (-1.7678984 0 0) triclinic box = (0 0 0) to (3.5366783 3.0628533 4.2490528) with tilt (-1.7678984 0 0) triclinic box = (0 0 0) to (3.5366783 3.0628533 4.2501122) with tilt (-1.7678984 0 0) triclinic box = (0 0 0) to (3.5366783 3.0628533 4.2501122) with tilt (-1.7683391 0 0) triclinic box = (0 0 0) to (3.5366783 3.0628533 4.2501122) with tilt (-1.7683391 0 0) triclinic box = (0 0 0) to (3.5366783 3.0628533 4.2501122) with tilt (-1.7683391 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367679 estimated absolute RMS force accuracy = 1.7090337e-05 estimated relative force accuracy = 1.1868582e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 4.3298698e-14 -13.624053 -65427.919 -65427.919 -66318.784 -2.3557015e-09 -1.9187496e-09 -4.7827398e-10 -13.624053 -65427.919 -65427.919 -66318.784 -2.3557015e-09 -1.9187496e-09 -4.7827398e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17480 ave 17480 max 17480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17480 Ave neighs/atom = 2913.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5375598 3.0628533 4.2501122) with tilt (-1.7683391 0 0) triclinic box = (0 0 0) to (3.5375598 3.0636167 4.2501122) with tilt (-1.7683391 0 0) triclinic box = (0 0 0) to (3.5375598 3.0636167 4.2511715) with tilt (-1.7683391 0 0) triclinic box = (0 0 0) to (3.5375598 3.0636167 4.2511715) with tilt (-1.7687799 0 0) triclinic box = (0 0 0) to (3.5375598 3.0636167 4.2511715) with tilt (-1.7687799 0 0) triclinic box = (0 0 0) to (3.5375598 3.0636167 4.2511715) with tilt (-1.7687799 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367425 estimated absolute RMS force accuracy = 1.7088562e-05 estimated relative force accuracy = 1.1867349e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.2418512e-14 -13.623796 -66598.477 -66598.477 -67610.532 -6.7398501e-10 -2.835702e-09 -5.0464e-09 -13.623796 -66598.477 -66598.477 -67610.532 -6.7398501e-10 -2.835702e-09 -5.0464e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5384413 3.0636167 4.2511715) with tilt (-1.7687799 0 0) triclinic box = (0 0 0) to (3.5384413 3.0643801 4.2511715) with tilt (-1.7687799 0 0) triclinic box = (0 0 0) to (3.5384413 3.0643801 4.2522309) with tilt (-1.7687799 0 0) triclinic box = (0 0 0) to (3.5384413 3.0643801 4.2522309) with tilt (-1.7692207 0 0) triclinic box = (0 0 0) to (3.5384413 3.0643801 4.2522309) with tilt (-1.7692207 0 0) triclinic box = (0 0 0) to (3.5384413 3.0643801 4.2522309) with tilt (-1.7692207 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18367171 estimated absolute RMS force accuracy = 1.7086789e-05 estimated relative force accuracy = 1.1866118e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.2156504e-14 -13.623572 -67769.609 -67769.609 -68900.704 2.5660833e-10 -2.3977376e-09 3.6954295e-09 -13.623572 -67769.609 -67769.609 -68900.704 2.5660833e-10 -2.3977376e-09 3.6954295e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5393229 3.0643801 4.2522309) with tilt (-1.7692207 0 0) triclinic box = (0 0 0) to (3.5393229 3.0651435 4.2522309) with tilt (-1.7692207 0 0) triclinic box = (0 0 0) to (3.5393229 3.0651435 4.2532903) with tilt (-1.7692207 0 0) triclinic box = (0 0 0) to (3.5393229 3.0651435 4.2532903) with tilt (-1.7696614 0 0) triclinic box = (0 0 0) to (3.5393229 3.0651435 4.2532903) with tilt (-1.7696614 0 0) triclinic box = (0 0 0) to (3.5393229 3.0651435 4.2532903) with tilt (-1.7696614 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366916 estimated absolute RMS force accuracy = 1.708502e-05 estimated relative force accuracy = 1.186489e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 7.5051076e-14 -13.623339 -68935.225 -68935.225 -70187.184 -1.0293104e-09 1.2631046e-09 5.1148375e-09 -13.623339 -68935.225 -68935.225 -70187.184 -1.0293104e-09 1.2631046e-09 5.1148375e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5402044 3.0651435 4.2532903) with tilt (-1.7696614 0 0) triclinic box = (0 0 0) to (3.5402044 3.0659069 4.2532903) with tilt (-1.7696614 0 0) triclinic box = (0 0 0) to (3.5402044 3.0659069 4.2543496) with tilt (-1.7696614 0 0) triclinic box = (0 0 0) to (3.5402044 3.0659069 4.2543496) with tilt (-1.7701022 0 0) triclinic box = (0 0 0) to (3.5402044 3.0659069 4.2543496) with tilt (-1.7701022 0 0) triclinic box = (0 0 0) to (3.5402044 3.0659069 4.2543496) with tilt (-1.7701022 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366662 estimated absolute RMS force accuracy = 1.7083253e-05 estimated relative force accuracy = 1.1863662e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 6.3948846e-14 -13.623067 -70093.304 -70093.304 -71464.396 -2.3352009e-09 1.4856657e-09 -2.2966294e-09 -13.623067 -70093.304 -70093.304 -71464.396 -2.3352009e-09 1.4856657e-09 -2.2966294e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5410859 3.0659069 4.2543496) with tilt (-1.7701022 0 0) triclinic box = (0 0 0) to (3.5410859 3.0666704 4.2543496) with tilt (-1.7701022 0 0) triclinic box = (0 0 0) to (3.5410859 3.0666704 4.255409) with tilt (-1.7701022 0 0) triclinic box = (0 0 0) to (3.5410859 3.0666704 4.255409) with tilt (-1.770543 0 0) triclinic box = (0 0 0) to (3.5410859 3.0666704 4.255409) with tilt (-1.770543 0 0) triclinic box = (0 0 0) to (3.5410859 3.0666704 4.255409) with tilt (-1.770543 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366408 estimated absolute RMS force accuracy = 1.7081489e-05 estimated relative force accuracy = 1.1862437e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.3488771e-14 -13.622805 -71250.733 -71250.733 -72742.154 -1.1322172e-09 2.4947141e-09 6.6169303e-10 -13.622805 -71250.733 -71250.733 -72742.154 -1.1322172e-09 2.4947141e-09 6.6169303e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5419674 3.0666704 4.255409) with tilt (-1.770543 0 0) triclinic box = (0 0 0) to (3.5419674 3.0674338 4.255409) with tilt (-1.770543 0 0) triclinic box = (0 0 0) to (3.5419674 3.0674338 4.2564683) with tilt (-1.770543 0 0) triclinic box = (0 0 0) to (3.5419674 3.0674338 4.2564683) with tilt (-1.7709837 0 0) triclinic box = (0 0 0) to (3.5419674 3.0674338 4.2564683) with tilt (-1.7709837 0 0) triclinic box = (0 0 0) to (3.5419674 3.0674338 4.2564683) with tilt (-1.7709837 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18366154 estimated absolute RMS force accuracy = 1.7079727e-05 estimated relative force accuracy = 1.1861214e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 3.3528735e-14 -13.622572 -72407.91 -72407.91 -74016.072 6.6650296e-10 1.1708764e-09 -1.6705706e-10 -13.622572 -72407.91 -72407.91 -74016.072 6.6650296e-10 1.1708764e-09 -1.6705706e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17384 ave 17384 max 17384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17384 Ave neighs/atom = 2897.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.542849 3.0674338 4.2564683) with tilt (-1.7709837 0 0) triclinic box = (0 0 0) to (3.542849 3.0681972 4.2564683) with tilt (-1.7709837 0 0) triclinic box = (0 0 0) to (3.542849 3.0681972 4.2575277) with tilt (-1.7709837 0 0) triclinic box = (0 0 0) to (3.542849 3.0681972 4.2575277) with tilt (-1.7714245 0 0) triclinic box = (0 0 0) to (3.542849 3.0681972 4.2575277) with tilt (-1.7714245 0 0) triclinic box = (0 0 0) to (3.542849 3.0681972 4.2575277) with tilt (-1.7714245 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183659 estimated absolute RMS force accuracy = 1.7077969e-05 estimated relative force accuracy = 1.1859993e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 2.7533531e-14 -13.622295 -73554.713 -73554.713 -75281.156 -1.8364919e-09 -1.1332243e-09 -1.3558509e-09 -13.622295 -73554.713 -73554.713 -75281.156 -1.8364919e-09 -1.1332243e-09 -1.3558509e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17324 ave 17324 max 17324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17324 Ave neighs/atom = 2887.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.5437305 3.0681972 4.2575277) with tilt (-1.7714245 0 0) triclinic box = (0 0 0) to (3.5437305 3.0689606 4.2575277) with tilt (-1.7714245 0 0) triclinic box = (0 0 0) to (3.5437305 3.0689606 4.258587) with tilt (-1.7714245 0 0) triclinic box = (0 0 0) to (3.5437305 3.0689606 4.258587) with tilt (-1.7718652 0 0) triclinic box = (0 0 0) to (3.5437305 3.0689606 4.258587) with tilt (-1.7718652 0 0) triclinic box = (0 0 0) to (3.5437305 3.0689606 4.258587) with tilt (-1.7718652 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18365646 estimated absolute RMS force accuracy = 1.7076213e-05 estimated relative force accuracy = 1.1858774e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_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 8.1268325e-14 -13.622026 -74701.802 -74701.802 -76546.733 -2.5559369e-09 -8.0119517e-10 -9.7152587e-09 -13.622026 -74701.802 -74701.802 -76546.733 -2.5559369e-09 -8.0119517e-10 -9.7152587e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17324 ave 17324 max 17324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17324 Ave neighs/atom = 2887.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 24759.957084363595641 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (3.5084695 3.0689606 4.258587) with tilt (-1.7718652 0 0) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.258587) with tilt (-1.7718652 0 0) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7718652 0 0) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) triclinic box = (0 0 0) to (3.5084695 3.0384237 4.216213) with tilt (-1.7542347 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375852 estimated absolute RMS force accuracy = 1.7148496e-05 estimated relative force accuracy = 1.1908972e-06 KSpace vectors: actual max1d max3d = 4 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.629223 -25837.597 -25837.597 -22604.678 5.1942112e-10 1.3048852e-09 -3.2662827e-09 -13.629223 -25837.597 -25837.597 -22604.678 5.1942112e-10 1.3048852e-09 -3.2662827e-09 48 0 -13.630027 -3868.8266 -3869.3435 -782.54692 1923.9919 9.0555303e-10 2.67116e-09 -13.630027 -3868.8266 -3869.3435 -782.54692 1923.9919 9.0555303e-10 2.67116e-09 Loop time of 0.0540658 on 1 procs for 48 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.629222579749 -13.6300266516118 -13.6300266516118 Force two-norm initial, final = 1.2053408 0.16584737 Force max component initial, final = 0.72482029 0.10772518 Final line search alpha, max atom move = 1.8130626e-06 1.953125e-07 Iterations, force evaluations = 48 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0382 | 0.0382 | 0.0382 | 0.0 | 70.65 Bond | 1.2611e-05 | 1.2611e-05 | 1.2611e-05 | 0.0 | 0.02 Kspace | 7.0912e-05 | 7.0912e-05 | 7.0912e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006638 | 0.006638 | 0.006638 | 0.0 | 12.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.381e-06 | 8.381e-06 | 8.381e-06 | 0.0 | 0.02 Other | | 0.009136 | | | 16.90 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 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) = 0.18379957 estimated absolute RMS force accuracy = 1.7178617e-05 estimated relative force accuracy = 1.1929889e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 48 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) = 9.36 | 9.36 | 9.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 48 0.018819671 -13.630027 -3868.7644 -3869.2696 -782.52273 1923.9825 -2.0607986e-11 3.3726284e-09 -13.630027 -3868.7644 -3869.2696 -782.52273 1923.9825 -2.0607986e-11 3.3726284e-09 84 0.0048346362 -13.630031 -3874.9408 -3871.792 -785.39444 1167.5296 3.1179146e-10 2.1571594e-09 -13.630031 -3874.9408 -3871.792 -785.39444 1167.5296 3.1179146e-10 2.1571594e-09 Loop time of 0.0244859 on 1 procs for 36 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300266225542 -13.6300288594938 -13.6300308798266 Force two-norm initial, final = 0.035733618 0.0096741271 Force max component initial, final = 0.018819671 0.0048346362 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 36 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020354 | 0.020354 | 0.020354 | 0.0 | 83.13 Bond | 6.794e-06 | 6.794e-06 | 6.794e-06 | 0.0 | 0.03 Kspace | 3.8113e-05 | 3.8113e-05 | 3.8113e-05 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037794 | 0.0037794 | 0.0037794 | 0.0 | 15.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003075 | | | 1.26 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.0077942305 0.0067840589 0.0065652386) to (3.4831329 3.0316397 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0077942305 0.0067501386 0.0065652386) to (3.4831329 3.0164815 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0077942305 0.0067501386 0.0065324124) to (3.4831329 3.0164815 4.1885995) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0077942305 0.0067501386 0.0065324124) to (3.4831329 3.0164815 4.1885995) with tilt (-1.7432989 9.6935804e-17 1.799172e-16) triclinic box = (0.0077942305 0.0067501386 0.0065324124) to (3.4831329 3.0164815 4.1885995) with tilt (-1.7432989 9.6451125e-17 1.799172e-16) triclinic box = (0.0077942305 0.0067501386 0.0065324124) to (3.4831329 3.0164815 4.1885995) with tilt (-1.7432989 9.6451125e-17 1.7901761e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838507 estimated absolute RMS force accuracy = 1.7216562e-05 estimated relative force accuracy = 1.1956241e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0055689709 -13.629229 24183.095 24187.776 30026.792 1172.8785 -1.7473118e-09 -1.5036152e-10 -13.629229 24183.095 24187.776 30026.792 1172.8785 -1.7473118e-09 -1.5036152e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077961888 0.0067501386 0.0065324124) to (3.4840081 3.0164815 4.1885995) with tilt (-1.7432989 9.6451125e-17 1.7901761e-16) triclinic box = (0.0077961888 0.0067518346 0.0065324124) to (3.4840081 3.0172394 4.1885995) with tilt (-1.7432989 9.6451125e-17 1.7901761e-16) triclinic box = (0.0077961888 0.0067518346 0.0065340537) to (3.4840081 3.0172394 4.1896519) with tilt (-1.7432989 9.6451125e-17 1.7901761e-16) triclinic box = (0.0077961888 0.0067518346 0.0065340537) to (3.4840081 3.0172394 4.1896519) with tilt (-1.7437369 9.6451125e-17 1.7901761e-16) triclinic box = (0.0077961888 0.0067518346 0.0065340537) to (3.4840081 3.0172394 4.1896519) with tilt (-1.7437369 9.6475359e-17 1.7901761e-16) triclinic box = (0.0077961888 0.0067518346 0.0065340537) to (3.4840081 3.0172394 4.1896519) with tilt (-1.7437369 9.6475359e-17 1.7906259e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384814 estimated absolute RMS force accuracy = 1.7214644e-05 estimated relative force accuracy = 1.1954909e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0055265985 -13.629317 22737.718 22742.096 28440.176 1172.882 -6.0026012e-10 1.2545672e-09 -13.629317 22737.718 22742.096 28440.176 1172.882 -6.0026012e-10 1.2545672e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077981472 0.0067518346 0.0065340537) to (3.4848832 3.0172394 4.1896519) with tilt (-1.7437369 9.6475359e-17 1.7906259e-16) triclinic box = (0.0077981472 0.0067535306 0.0065340537) to (3.4848832 3.0179973 4.1896519) with tilt (-1.7437369 9.6475359e-17 1.7906259e-16) triclinic box = (0.0077981472 0.0067535306 0.0065356951) to (3.4848832 3.0179973 4.1907043) with tilt (-1.7437369 9.6475359e-17 1.7906259e-16) triclinic box = (0.0077981472 0.0067535306 0.0065356951) to (3.4848832 3.0179973 4.1907043) with tilt (-1.7441749 9.6475359e-17 1.7906259e-16) triclinic box = (0.0077981472 0.0067535306 0.0065356951) to (3.4848832 3.0179973 4.1907043) with tilt (-1.7441749 9.6499593e-17 1.7906259e-16) triclinic box = (0.0077981472 0.0067535306 0.0065356951) to (3.4848832 3.0179973 4.1907043) with tilt (-1.7441749 9.6499593e-17 1.7910757e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212728e-05 estimated relative force accuracy = 1.1953578e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.005491558 -13.629406 21298.212 21302.591 26857.292 1172.7204 4.1215107e-10 7.3265524e-10 -13.629406 21298.212 21302.591 26857.292 1172.7204 4.1215107e-10 7.3265524e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18356 ave 18356 max 18356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18356 Ave neighs/atom = 3059.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078001055 0.0067535306 0.0065356951) to (3.4857584 3.0179973 4.1907043) with tilt (-1.7441749 9.6499593e-17 1.7910757e-16) triclinic box = (0.0078001055 0.0067552266 0.0065356951) to (3.4857584 3.0187552 4.1907043) with tilt (-1.7441749 9.6499593e-17 1.7910757e-16) triclinic box = (0.0078001055 0.0067552266 0.0065373364) to (3.4857584 3.0187552 4.1917568) with tilt (-1.7441749 9.6499593e-17 1.7910757e-16) triclinic box = (0.0078001055 0.0067552266 0.0065373364) to (3.4857584 3.0187552 4.1917568) with tilt (-1.7446129 9.6499593e-17 1.7910757e-16) triclinic box = (0.0078001055 0.0067552266 0.0065373364) to (3.4857584 3.0187552 4.1917568) with tilt (-1.7446129 9.6523827e-17 1.7910757e-16) triclinic box = (0.0078001055 0.0067552266 0.0065373364) to (3.4857584 3.0187552 4.1917568) with tilt (-1.7446129 9.6523827e-17 1.7915255e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210814e-05 estimated relative force accuracy = 1.1952249e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0054542194 -13.629482 19862.938 19867.458 25279.522 1171.2757 4.7830737e-10 2.2747894e-10 -13.629482 19862.938 19867.458 25279.522 1171.2757 4.7830737e-10 2.2747894e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078020639 0.0067552266 0.0065373364) to (3.4866336 3.0187552 4.1917568) with tilt (-1.7446129 9.6523827e-17 1.7915255e-16) triclinic box = (0.0078020639 0.0067569226 0.0065373364) to (3.4866336 3.0195131 4.1917568) with tilt (-1.7446129 9.6523827e-17 1.7915255e-16) triclinic box = (0.0078020639 0.0067569226 0.0065389777) to (3.4866336 3.0195131 4.1928092) with tilt (-1.7446129 9.6523827e-17 1.7915255e-16) triclinic box = (0.0078020639 0.0067569226 0.0065389777) to (3.4866336 3.0195131 4.1928092) with tilt (-1.745051 9.6523827e-17 1.7915255e-16) triclinic box = (0.0078020639 0.0067569226 0.0065389777) to (3.4866336 3.0195131 4.1928092) with tilt (-1.745051 9.6548061e-17 1.7915255e-16) triclinic box = (0.0078020639 0.0067569226 0.0065389777) to (3.4866336 3.0195131 4.1928092) with tilt (-1.745051 9.6548061e-17 1.7919753e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208903e-05 estimated relative force accuracy = 1.1950922e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0054204351 -13.629539 18432.354 18436.891 23710.409 1171.3191 -6.7773994e-11 4.3506855e-09 -13.629539 18432.354 18436.891 23710.409 1171.3191 -6.7773994e-11 4.3506855e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078040222 0.0067569226 0.0065389777) to (3.4875087 3.0195131 4.1928092) with tilt (-1.745051 9.6548061e-17 1.7919753e-16) triclinic box = (0.0078040222 0.0067586186 0.0065389777) to (3.4875087 3.020271 4.1928092) with tilt (-1.745051 9.6548061e-17 1.7919753e-16) triclinic box = (0.0078040222 0.0067586186 0.006540619) to (3.4875087 3.020271 4.1938616) with tilt (-1.745051 9.6548061e-17 1.7919753e-16) triclinic box = (0.0078040222 0.0067586186 0.006540619) to (3.4875087 3.020271 4.1938616) with tilt (-1.745489 9.6548061e-17 1.7919753e-16) triclinic box = (0.0078040222 0.0067586186 0.006540619) to (3.4875087 3.020271 4.1938616) with tilt (-1.745489 9.6572295e-17 1.7919753e-16) triclinic box = (0.0078040222 0.0067586186 0.006540619) to (3.4875087 3.020271 4.1938616) with tilt (-1.745489 9.6572295e-17 1.7924251e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7206993e-05 estimated relative force accuracy = 1.1949596e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0053799549 -13.629627 17003.332 17008.06 22139.195 1171.8002 -1.7027588e-10 3.6410296e-09 -13.629627 17003.332 17008.06 22139.195 1171.8002 -1.7027588e-10 3.6410296e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078059806 0.0067586186 0.006540619) to (3.4883839 3.020271 4.1938616) with tilt (-1.745489 9.6572295e-17 1.7924251e-16) triclinic box = (0.0078059806 0.0067603146 0.006540619) to (3.4883839 3.0210289 4.1938616) with tilt (-1.745489 9.6572295e-17 1.7924251e-16) triclinic box = (0.0078059806 0.0067603146 0.0065422603) to (3.4883839 3.0210289 4.194914) with tilt (-1.745489 9.6572295e-17 1.7924251e-16) triclinic box = (0.0078059806 0.0067603146 0.0065422603) to (3.4883839 3.0210289 4.194914) with tilt (-1.745927 9.6572295e-17 1.7924251e-16) triclinic box = (0.0078059806 0.0067603146 0.0065422603) to (3.4883839 3.0210289 4.194914) with tilt (-1.745927 9.6596529e-17 1.7924251e-16) triclinic box = (0.0078059806 0.0067603146 0.0065422603) to (3.4883839 3.0210289 4.194914) with tilt (-1.745927 9.6596529e-17 1.7928749e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383533 estimated absolute RMS force accuracy = 1.7205086e-05 estimated relative force accuracy = 1.1948271e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0053451761 -13.629686 15582.789 15587.007 20577.992 1170.2201 -4.6148105e-10 -2.4301795e-09 -13.629686 15582.789 15587.007 20577.992 1170.2201 -4.6148105e-10 -2.4301795e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078079389 0.0067603146 0.0065422603) to (3.489259 3.0210289 4.194914) with tilt (-1.745927 9.6596529e-17 1.7928749e-16) triclinic box = (0.0078079389 0.0067620107 0.0065422603) to (3.489259 3.0217868 4.194914) with tilt (-1.745927 9.6596529e-17 1.7928749e-16) triclinic box = (0.0078079389 0.0067620107 0.0065439016) to (3.489259 3.0217868 4.1959664) with tilt (-1.745927 9.6596529e-17 1.7928749e-16) triclinic box = (0.0078079389 0.0067620107 0.0065439016) to (3.489259 3.0217868 4.1959664) with tilt (-1.746365 9.6596529e-17 1.7928749e-16) triclinic box = (0.0078079389 0.0067620107 0.0065439016) to (3.489259 3.0217868 4.1959664) with tilt (-1.746365 9.6620763e-17 1.7928749e-16) triclinic box = (0.0078079389 0.0067620107 0.0065439016) to (3.489259 3.0217868 4.1959664) with tilt (-1.746365 9.6620763e-17 1.7933247e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203181e-05 estimated relative force accuracy = 1.1946948e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0053063606 -13.629724 14165.903 14170.144 19024.259 1169.7195 -9.0491641e-10 -1.4987181e-09 -13.629724 14165.903 14170.144 19024.259 1169.7195 -9.0491641e-10 -1.4987181e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078098973 0.0067620107 0.0065439016) to (3.4901342 3.0217868 4.1959664) with tilt (-1.746365 9.6620763e-17 1.7933247e-16) triclinic box = (0.0078098973 0.0067637067 0.0065439016) to (3.4901342 3.0225447 4.1959664) with tilt (-1.746365 9.6620763e-17 1.7933247e-16) triclinic box = (0.0078098973 0.0067637067 0.0065455429) to (3.4901342 3.0225447 4.1970188) with tilt (-1.746365 9.6620763e-17 1.7933247e-16) triclinic box = (0.0078098973 0.0067637067 0.0065455429) to (3.4901342 3.0225447 4.1970188) with tilt (-1.746803 9.6620763e-17 1.7933247e-16) triclinic box = (0.0078098973 0.0067637067 0.0065455429) to (3.4901342 3.0225447 4.1970188) with tilt (-1.746803 9.6644997e-17 1.7933247e-16) triclinic box = (0.0078098973 0.0067637067 0.0065455429) to (3.4901342 3.0225447 4.1970188) with tilt (-1.746803 9.6644997e-17 1.7937745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201278e-05 estimated relative force accuracy = 1.1945627e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0052722846 -13.629789 12750.289 12755.663 17469.286 1170.7978 1.0150586e-09 -2.1237668e-09 -13.629789 12750.289 12755.663 17469.286 1170.7978 1.0150586e-09 -2.1237668e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078118556 0.0067637067 0.0065455429) to (3.4910094 3.0225447 4.1970188) with tilt (-1.746803 9.6644997e-17 1.7937745e-16) triclinic box = (0.0078118556 0.0067654027 0.0065455429) to (3.4910094 3.0233026 4.1970188) with tilt (-1.746803 9.6644997e-17 1.7937745e-16) triclinic box = (0.0078118556 0.0067654027 0.0065471842) to (3.4910094 3.0233026 4.1980712) with tilt (-1.746803 9.6644997e-17 1.7937745e-16) triclinic box = (0.0078118556 0.0067654027 0.0065471842) to (3.4910094 3.0233026 4.1980712) with tilt (-1.747241 9.6644997e-17 1.7937745e-16) triclinic box = (0.0078118556 0.0067654027 0.0065471842) to (3.4910094 3.0233026 4.1980712) with tilt (-1.747241 9.6669231e-17 1.7937745e-16) triclinic box = (0.0078118556 0.0067654027 0.0065471842) to (3.4910094 3.0233026 4.1980712) with tilt (-1.747241 9.6669231e-17 1.7942243e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382766 estimated absolute RMS force accuracy = 1.7199377e-05 estimated relative force accuracy = 1.1944307e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0052332887 -13.629838 11342.829 11346.839 15921.128 1169.3023 3.0691532e-10 2.1946515e-09 -13.629838 11342.829 11346.839 15921.128 1169.3023 3.0691532e-10 2.1946515e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007813814 0.0067654027 0.0065471842) to (3.4918845 3.0233026 4.1980712) with tilt (-1.747241 9.6669231e-17 1.7942243e-16) triclinic box = (0.007813814 0.0067670987 0.0065471842) to (3.4918845 3.0240606 4.1980712) with tilt (-1.747241 9.6669231e-17 1.7942243e-16) triclinic box = (0.007813814 0.0067670987 0.0065488255) to (3.4918845 3.0240606 4.1991236) with tilt (-1.747241 9.6669231e-17 1.7942243e-16) triclinic box = (0.007813814 0.0067670987 0.0065488255) to (3.4918845 3.0240606 4.1991236) with tilt (-1.747679 9.6669231e-17 1.7942243e-16) triclinic box = (0.007813814 0.0067670987 0.0065488255) to (3.4918845 3.0240606 4.1991236) with tilt (-1.747679 9.6693465e-17 1.7942243e-16) triclinic box = (0.007813814 0.0067670987 0.0065488255) to (3.4918845 3.0240606 4.1991236) with tilt (-1.747679 9.6693465e-17 1.7946741e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838251 estimated absolute RMS force accuracy = 1.7197479e-05 estimated relative force accuracy = 1.1942988e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0051958461 -13.629868 9938.5676 9943.2004 14381.305 1169.3316 -1.4233822e-09 -3.3300334e-09 -13.629868 9938.5676 9943.2004 14381.305 1169.3316 -1.4233822e-09 -3.3300334e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078157723 0.0067670987 0.0065488255) to (3.4927597 3.0240606 4.1991236) with tilt (-1.747679 9.6693465e-17 1.7946741e-16) triclinic box = (0.0078157723 0.0067687947 0.0065488255) to (3.4927597 3.0248185 4.1991236) with tilt (-1.747679 9.6693465e-17 1.7946741e-16) triclinic box = (0.0078157723 0.0067687947 0.0065504668) to (3.4927597 3.0248185 4.2001761) with tilt (-1.747679 9.6693465e-17 1.7946741e-16) triclinic box = (0.0078157723 0.0067687947 0.0065504668) to (3.4927597 3.0248185 4.2001761) with tilt (-1.7481171 9.6693465e-17 1.7946741e-16) triclinic box = (0.0078157723 0.0067687947 0.0065504668) to (3.4927597 3.0248185 4.2001761) with tilt (-1.7481171 9.6717699e-17 1.7946741e-16) triclinic box = (0.0078157723 0.0067687947 0.0065504668) to (3.4927597 3.0248185 4.2001761) with tilt (-1.7481171 9.6717699e-17 1.7951238e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382255 estimated absolute RMS force accuracy = 1.7195583e-05 estimated relative force accuracy = 1.1941671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0051613061 -13.629915 8536.5907 8540.9878 12840.638 1168.592 -6.9619812e-10 1.5558025e-10 -13.629915 8536.5907 8540.9878 12840.638 1168.592 -6.9619812e-10 1.5558025e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078177307 0.0067687947 0.0065504668) to (3.4936348 3.0248185 4.2001761) with tilt (-1.7481171 9.6717699e-17 1.7951238e-16) triclinic box = (0.0078177307 0.0067704907 0.0065504668) to (3.4936348 3.0255764 4.2001761) with tilt (-1.7481171 9.6717699e-17 1.7951238e-16) triclinic box = (0.0078177307 0.0067704907 0.0065521082) to (3.4936348 3.0255764 4.2012285) with tilt (-1.7481171 9.6717699e-17 1.7951238e-16) triclinic box = (0.0078177307 0.0067704907 0.0065521082) to (3.4936348 3.0255764 4.2012285) with tilt (-1.7485551 9.6717699e-17 1.7951238e-16) triclinic box = (0.0078177307 0.0067704907 0.0065521082) to (3.4936348 3.0255764 4.2012285) with tilt (-1.7485551 9.6741933e-17 1.7951238e-16) triclinic box = (0.0078177307 0.0067704907 0.0065521082) to (3.4936348 3.0255764 4.2012285) with tilt (-1.7485551 9.6741933e-17 1.7955736e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381999 estimated absolute RMS force accuracy = 1.7193689e-05 estimated relative force accuracy = 1.1940356e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.005127987 -13.629949 7140.6008 7144.8213 11307.165 1168.9869 1.1889054e-09 1.7523598e-09 -13.629949 7140.6008 7144.8213 11307.165 1168.9869 1.1889054e-09 1.7523598e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007819689 0.0067704907 0.0065521082) to (3.49451 3.0255764 4.2012285) with tilt (-1.7485551 9.6741933e-17 1.7955736e-16) triclinic box = (0.007819689 0.0067721867 0.0065521082) to (3.49451 3.0263343 4.2012285) with tilt (-1.7485551 9.6741933e-17 1.7955736e-16) triclinic box = (0.007819689 0.0067721867 0.0065537495) to (3.49451 3.0263343 4.2022809) with tilt (-1.7485551 9.6741933e-17 1.7955736e-16) triclinic box = (0.007819689 0.0067721867 0.0065537495) to (3.49451 3.0263343 4.2022809) with tilt (-1.7489931 9.6741933e-17 1.7955736e-16) triclinic box = (0.007819689 0.0067721867 0.0065537495) to (3.49451 3.0263343 4.2022809) with tilt (-1.7489931 9.6766167e-17 1.7955736e-16) triclinic box = (0.007819689 0.0067721867 0.0065537495) to (3.49451 3.0263343 4.2022809) with tilt (-1.7489931 9.6766167e-17 1.7960234e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381744 estimated absolute RMS force accuracy = 1.7191797e-05 estimated relative force accuracy = 1.1939042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0050850973 -13.629972 5750.6958 5754.238 9781.0745 1169.0472 -7.3560743e-10 -2.2729563e-09 -13.629972 5750.6958 5754.238 9781.0745 1169.0472 -7.3560743e-10 -2.2729563e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078216474 0.0067721867 0.0065537495) to (3.4953851 3.0263343 4.2022809) with tilt (-1.7489931 9.6766167e-17 1.7960234e-16) triclinic box = (0.0078216474 0.0067738828 0.0065537495) to (3.4953851 3.0270922 4.2022809) with tilt (-1.7489931 9.6766167e-17 1.7960234e-16) triclinic box = (0.0078216474 0.0067738828 0.0065553908) to (3.4953851 3.0270922 4.2033333) with tilt (-1.7489931 9.6766167e-17 1.7960234e-16) triclinic box = (0.0078216474 0.0067738828 0.0065553908) to (3.4953851 3.0270922 4.2033333) with tilt (-1.7494311 9.6766167e-17 1.7960234e-16) triclinic box = (0.0078216474 0.0067738828 0.0065553908) to (3.4953851 3.0270922 4.2033333) with tilt (-1.7494311 9.6790401e-17 1.7960234e-16) triclinic box = (0.0078216474 0.0067738828 0.0065553908) to (3.4953851 3.0270922 4.2033333) with tilt (-1.7494311 9.6790401e-17 1.7964732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381488 estimated absolute RMS force accuracy = 1.7189907e-05 estimated relative force accuracy = 1.193773e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0050500918 -13.629997 4362.5644 4367.2151 8255.3304 1167.182 -1.0906074e-09 6.4148604e-09 -13.629997 4362.5644 4367.2151 8255.3304 1167.182 -1.0906074e-09 6.4148604e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078236057 0.0067738828 0.0065553908) to (3.4962603 3.0270922 4.2033333) with tilt (-1.7494311 9.6790401e-17 1.7964732e-16) triclinic box = (0.0078236057 0.0067755788 0.0065553908) to (3.4962603 3.0278501 4.2033333) with tilt (-1.7494311 9.6790401e-17 1.7964732e-16) triclinic box = (0.0078236057 0.0067755788 0.0065570321) to (3.4962603 3.0278501 4.2043857) with tilt (-1.7494311 9.6790401e-17 1.7964732e-16) triclinic box = (0.0078236057 0.0067755788 0.0065570321) to (3.4962603 3.0278501 4.2043857) with tilt (-1.7498691 9.6790401e-17 1.7964732e-16) triclinic box = (0.0078236057 0.0067755788 0.0065570321) to (3.4962603 3.0278501 4.2043857) with tilt (-1.7498691 9.6814634e-17 1.7964732e-16) triclinic box = (0.0078236057 0.0067755788 0.0065570321) to (3.4962603 3.0278501 4.2043857) with tilt (-1.7498691 9.6814634e-17 1.796923e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381233 estimated absolute RMS force accuracy = 1.718802e-05 estimated relative force accuracy = 1.1936419e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0050161637 -13.630015 2977.8429 2982.0362 6736.7823 1167.9226 -8.5351188e-10 1.1555606e-09 -13.630015 2977.8429 2982.0362 6736.7823 1167.9226 -8.5351188e-10 1.1555606e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078255641 0.0067755788 0.0065570321) to (3.4971355 3.0278501 4.2043857) with tilt (-1.7498691 9.6814634e-17 1.796923e-16) triclinic box = (0.0078255641 0.0067772748 0.0065570321) to (3.4971355 3.028608 4.2043857) with tilt (-1.7498691 9.6814634e-17 1.796923e-16) triclinic box = (0.0078255641 0.0067772748 0.0065586734) to (3.4971355 3.028608 4.2054381) with tilt (-1.7498691 9.6814634e-17 1.796923e-16) triclinic box = (0.0078255641 0.0067772748 0.0065586734) to (3.4971355 3.028608 4.2054381) with tilt (-1.7503071 9.6814634e-17 1.796923e-16) triclinic box = (0.0078255641 0.0067772748 0.0065586734) to (3.4971355 3.028608 4.2054381) with tilt (-1.7503071 9.6838868e-17 1.796923e-16) triclinic box = (0.0078255641 0.0067772748 0.0065586734) to (3.4971355 3.028608 4.2054381) with tilt (-1.7503071 9.6838868e-17 1.7973728e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380978 estimated absolute RMS force accuracy = 1.7186135e-05 estimated relative force accuracy = 1.193511e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0049789585 -13.630018 1601.5233 1606.0516 5225.3125 1167.0691 4.8400299e-10 -1.4860735e-09 -13.630018 1601.5233 1606.0516 5225.3125 1167.0691 4.8400299e-10 -1.4860735e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078275224 0.0067772748 0.0065586734) to (3.4980106 3.028608 4.2054381) with tilt (-1.7503071 9.6838868e-17 1.7973728e-16) triclinic box = (0.0078275224 0.0067789708 0.0065586734) to (3.4980106 3.0293659 4.2054381) with tilt (-1.7503071 9.6838868e-17 1.7973728e-16) triclinic box = (0.0078275224 0.0067789708 0.0065603147) to (3.4980106 3.0293659 4.2064905) with tilt (-1.7503071 9.6838868e-17 1.7973728e-16) triclinic box = (0.0078275224 0.0067789708 0.0065603147) to (3.4980106 3.0293659 4.2064905) with tilt (-1.7507451 9.6838868e-17 1.7973728e-16) triclinic box = (0.0078275224 0.0067789708 0.0065603147) to (3.4980106 3.0293659 4.2064905) with tilt (-1.7507451 9.6863102e-17 1.7973728e-16) triclinic box = (0.0078275224 0.0067789708 0.0065603147) to (3.4980106 3.0293659 4.2064905) with tilt (-1.7507451 9.6863102e-17 1.7978226e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380722 estimated absolute RMS force accuracy = 1.7184252e-05 estimated relative force accuracy = 1.1933802e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0049408884 -13.630041 225.02361 229.75977 3713.8304 1167.0084 2.874007e-10 6.6929109e-10 -13.630041 225.02361 229.75977 3713.8304 1167.0084 2.874007e-10 6.6929109e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078294808 0.0067789708 0.0065603147) to (3.4988858 3.0293659 4.2064905) with tilt (-1.7507451 9.6863102e-17 1.7978226e-16) triclinic box = (0.0078294808 0.0067806668 0.0065603147) to (3.4988858 3.0301238 4.2064905) with tilt (-1.7507451 9.6863102e-17 1.7978226e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7507451 9.6863102e-17 1.7978226e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6863102e-17 1.7978226e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7978226e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0049064237 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 3.7432818e-10 1.3778891e-09 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 3.7432818e-10 1.3778891e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078314391 0.0067806668 0.006561956) to (3.4997609 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314391 0.0067823628 0.006561956) to (3.4997609 3.0308817 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314391 0.0067823628 0.0065635973) to (3.4997609 3.0308817 4.2085953) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314391 0.0067823628 0.0065635973) to (3.4997609 3.0308817 4.2085953) with tilt (-1.7516212 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314391 0.0067823628 0.0065635973) to (3.4997609 3.0308817 4.2085953) with tilt (-1.7516212 9.691157e-17 1.7982724e-16) triclinic box = (0.0078314391 0.0067823628 0.0065635973) to (3.4997609 3.0308817 4.2085953) with tilt (-1.7516212 9.691157e-17 1.7987222e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380212 estimated absolute RMS force accuracy = 1.7180493e-05 estimated relative force accuracy = 1.1931192e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0048724993 -13.630022 -2511.902 -2505.2163 712.56947 1167.8046 -7.4108182e-10 1.9502537e-09 -13.630022 -2511.902 -2505.2163 712.56947 1167.8046 -7.4108182e-10 1.9502537e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078333975 0.0067823628 0.0065635973) to (3.5006361 3.0308817 4.2085953) with tilt (-1.7516212 9.691157e-17 1.7987222e-16) triclinic box = (0.0078333975 0.0067840589 0.0065635973) to (3.5006361 3.0316397 4.2085953) with tilt (-1.7516212 9.691157e-17 1.7987222e-16) triclinic box = (0.0078333975 0.0067840589 0.0065652386) to (3.5006361 3.0316397 4.2096478) with tilt (-1.7516212 9.691157e-17 1.7987222e-16) triclinic box = (0.0078333975 0.0067840589 0.0065652386) to (3.5006361 3.0316397 4.2096478) with tilt (-1.7520592 9.691157e-17 1.7987222e-16) triclinic box = (0.0078333975 0.0067840589 0.0065652386) to (3.5006361 3.0316397 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.7987222e-16) triclinic box = (0.0078333975 0.0067840589 0.0065652386) to (3.5006361 3.0316397 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379957 estimated absolute RMS force accuracy = 1.7178617e-05 estimated relative force accuracy = 1.1929889e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0048346362 -13.630031 -3874.9408 -3871.792 -785.39444 1167.5296 -4.8785247e-10 2.3898245e-09 -13.630031 -3874.9408 -3871.792 -785.39444 1167.5296 -4.8785247e-10 2.3898245e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 6 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078353558 0.0067840589 0.0065652386) to (3.5015113 3.0316397 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0078353558 0.0067857549 0.0065652386) to (3.5015113 3.0323976 4.2096478) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0078353558 0.0067857549 0.0065668799) to (3.5015113 3.0323976 4.2107002) with tilt (-1.7520592 9.6935804e-17 1.799172e-16) triclinic box = (0.0078353558 0.0067857549 0.0065668799) to (3.5015113 3.0323976 4.2107002) with tilt (-1.7524972 9.6935804e-17 1.799172e-16) triclinic box = (0.0078353558 0.0067857549 0.0065668799) to (3.5015113 3.0323976 4.2107002) with tilt (-1.7524972 9.6960038e-17 1.799172e-16) triclinic box = (0.0078353558 0.0067857549 0.0065668799) to (3.5015113 3.0323976 4.2107002) with tilt (-1.7524972 9.6960038e-17 1.7996218e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379702 estimated absolute RMS force accuracy = 1.7176743e-05 estimated relative force accuracy = 1.1928588e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0047965126 -13.630019 -5232.5476 -5230.5783 -2274.3392 1166.6956 -7.0893878e-10 -2.6675121e-09 -13.630019 -5232.5476 -5230.5783 -2274.3392 1166.6956 -7.0893878e-10 -2.6675121e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18226 ave 18226 max 18226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18226 Ave neighs/atom = 3037.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078373142 0.0067857549 0.0065668799) to (3.5023864 3.0323976 4.2107002) with tilt (-1.7524972 9.6960038e-17 1.7996218e-16) triclinic box = (0.0078373142 0.0067874509 0.0065668799) to (3.5023864 3.0331555 4.2107002) with tilt (-1.7524972 9.6960038e-17 1.7996218e-16) triclinic box = (0.0078373142 0.0067874509 0.0065685212) to (3.5023864 3.0331555 4.2117526) with tilt (-1.7524972 9.6960038e-17 1.7996218e-16) triclinic box = (0.0078373142 0.0067874509 0.0065685212) to (3.5023864 3.0331555 4.2117526) with tilt (-1.7529352 9.6960038e-17 1.7996218e-16) triclinic box = (0.0078373142 0.0067874509 0.0065685212) to (3.5023864 3.0331555 4.2117526) with tilt (-1.7529352 9.6984272e-17 1.7996218e-16) triclinic box = (0.0078373142 0.0067874509 0.0065685212) to (3.5023864 3.0331555 4.2117526) with tilt (-1.7529352 9.6984272e-17 1.8000716e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379447 estimated absolute RMS force accuracy = 1.7174871e-05 estimated relative force accuracy = 1.1927288e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.00476132 -13.629986 -6585.005 -6583.685 -3758.4696 1168.449 -3.1217105e-11 -7.0328461e-10 -13.629986 -6585.005 -6583.685 -3758.4696 1168.449 -3.1217105e-11 -7.0328461e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078392725 0.0067874509 0.0065685212) to (3.5032616 3.0331555 4.2117526) with tilt (-1.7529352 9.6984272e-17 1.8000716e-16) triclinic box = (0.0078392725 0.0067891469 0.0065685212) to (3.5032616 3.0339134 4.2117526) with tilt (-1.7529352 9.6984272e-17 1.8000716e-16) triclinic box = (0.0078392725 0.0067891469 0.0065701626) to (3.5032616 3.0339134 4.212805) with tilt (-1.7529352 9.6984272e-17 1.8000716e-16) triclinic box = (0.0078392725 0.0067891469 0.0065701626) to (3.5032616 3.0339134 4.212805) with tilt (-1.7533732 9.6984272e-17 1.8000716e-16) triclinic box = (0.0078392725 0.0067891469 0.0065701626) to (3.5032616 3.0339134 4.212805) with tilt (-1.7533732 9.7008506e-17 1.8000716e-16) triclinic box = (0.0078392725 0.0067891469 0.0065701626) to (3.5032616 3.0339134 4.212805) with tilt (-1.7533732 9.7008506e-17 1.8005214e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379192 estimated absolute RMS force accuracy = 1.7173002e-05 estimated relative force accuracy = 1.192599e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0047298741 -13.629973 -7938.2897 -7932.2174 -5240.7852 1165.5371 -6.9441401e-10 -1.6151799e-09 -13.629973 -7938.2897 -7932.2174 -5240.7852 1165.5371 -6.9441401e-10 -1.6151799e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078412309 0.0067891469 0.0065701626) to (3.5041367 3.0339134 4.212805) with tilt (-1.7533732 9.7008506e-17 1.8005214e-16) triclinic box = (0.0078412309 0.0067908429 0.0065701626) to (3.5041367 3.0346713 4.212805) with tilt (-1.7533732 9.7008506e-17 1.8005214e-16) triclinic box = (0.0078412309 0.0067908429 0.0065718039) to (3.5041367 3.0346713 4.2138574) with tilt (-1.7533732 9.7008506e-17 1.8005214e-16) triclinic box = (0.0078412309 0.0067908429 0.0065718039) to (3.5041367 3.0346713 4.2138574) with tilt (-1.7538112 9.7008506e-17 1.8005214e-16) triclinic box = (0.0078412309 0.0067908429 0.0065718039) to (3.5041367 3.0346713 4.2138574) with tilt (-1.7538112 9.703274e-17 1.8005214e-16) triclinic box = (0.0078412309 0.0067908429 0.0065718039) to (3.5041367 3.0346713 4.2138574) with tilt (-1.7538112 9.703274e-17 1.8009712e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378937 estimated absolute RMS force accuracy = 1.7171135e-05 estimated relative force accuracy = 1.1924693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0046904688 -13.629954 -9285.5702 -9281.6875 -6715.5646 1166.4067 -2.9118475e-10 5.670056e-10 -13.629954 -9285.5702 -9281.6875 -6715.5646 1166.4067 -2.9118475e-10 5.670056e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078431892 0.0067908429 0.0065718039) to (3.5050119 3.0346713 4.2138574) with tilt (-1.7538112 9.703274e-17 1.8009712e-16) triclinic box = (0.0078431892 0.0067925389 0.0065718039) to (3.5050119 3.0354292 4.2138574) with tilt (-1.7538112 9.703274e-17 1.8009712e-16) triclinic box = (0.0078431892 0.0067925389 0.0065734452) to (3.5050119 3.0354292 4.2149098) with tilt (-1.7538112 9.703274e-17 1.8009712e-16) triclinic box = (0.0078431892 0.0067925389 0.0065734452) to (3.5050119 3.0354292 4.2149098) with tilt (-1.7542493 9.703274e-17 1.8009712e-16) triclinic box = (0.0078431892 0.0067925389 0.0065734452) to (3.5050119 3.0354292 4.2149098) with tilt (-1.7542493 9.7056974e-17 1.8009712e-16) triclinic box = (0.0078431892 0.0067925389 0.0065734452) to (3.5050119 3.0354292 4.2149098) with tilt (-1.7542493 9.7056974e-17 1.801421e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378683 estimated absolute RMS force accuracy = 1.716927e-05 estimated relative force accuracy = 1.1923398e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0046516835 -13.629915 -10625.523 -10621.705 -8186.6159 1166.8298 5.4082507e-11 2.9546079e-09 -13.629915 -10625.523 -10621.705 -8186.6159 1166.8298 5.4082507e-11 2.9546079e-09 Loop time of 6.51e-07 on 1 procs for 0 steps with 6 atoms 153.6% 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 | | 6.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 3028 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078451476 0.0067925389 0.0065734452) to (3.5058871 3.0354292 4.2149098) with tilt (-1.7542493 9.7056974e-17 1.801421e-16) triclinic box = (0.0078451476 0.0067942349 0.0065734452) to (3.5058871 3.0361871 4.2149098) with tilt (-1.7542493 9.7056974e-17 1.801421e-16) triclinic box = (0.0078451476 0.0067942349 0.0065750865) to (3.5058871 3.0361871 4.2159622) with tilt (-1.7542493 9.7056974e-17 1.801421e-16) triclinic box = (0.0078451476 0.0067942349 0.0065750865) to (3.5058871 3.0361871 4.2159622) with tilt (-1.7546873 9.7056974e-17 1.801421e-16) triclinic box = (0.0078451476 0.0067942349 0.0065750865) to (3.5058871 3.0361871 4.2159622) with tilt (-1.7546873 9.7081208e-17 1.801421e-16) triclinic box = (0.0078451476 0.0067942349 0.0065750865) to (3.5058871 3.0361871 4.2159622) with tilt (-1.7546873 9.7081208e-17 1.8018707e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378428 estimated absolute RMS force accuracy = 1.7167408e-05 estimated relative force accuracy = 1.1922105e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0046166076 -13.629873 -11961.31 -11955.786 -9652.9312 1164.7687 -1.0731968e-09 -2.0845534e-09 -13.629873 -11961.31 -11955.786 -9652.9312 1164.7687 -1.0731968e-09 -2.0845534e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078471059 0.0067942349 0.0065750865) to (3.5067622 3.0361871 4.2159622) with tilt (-1.7546873 9.7081208e-17 1.8018707e-16) triclinic box = (0.0078471059 0.006795931 0.0065750865) to (3.5067622 3.036945 4.2159622) with tilt (-1.7546873 9.7081208e-17 1.8018707e-16) triclinic box = (0.0078471059 0.006795931 0.0065767278) to (3.5067622 3.036945 4.2170146) with tilt (-1.7546873 9.7081208e-17 1.8018707e-16) triclinic box = (0.0078471059 0.006795931 0.0065767278) to (3.5067622 3.036945 4.2170146) with tilt (-1.7551253 9.7081208e-17 1.8018707e-16) triclinic box = (0.0078471059 0.006795931 0.0065767278) to (3.5067622 3.036945 4.2170146) with tilt (-1.7551253 9.7105442e-17 1.8018707e-16) triclinic box = (0.0078471059 0.006795931 0.0065767278) to (3.5067622 3.036945 4.2170146) with tilt (-1.7551253 9.7105442e-17 1.8023205e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378173 estimated absolute RMS force accuracy = 1.7165547e-05 estimated relative force accuracy = 1.1920813e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0045899395 -13.629837 -13294.121 -13289.586 -11113.963 1165.1106 9.8451993e-10 -4.0115787e-10 -13.629837 -13294.121 -13289.586 -11113.963 1165.1106 9.8451993e-10 -4.0115787e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078490643 0.006795931 0.0065767278) to (3.5076374 3.036945 4.2170146) with tilt (-1.7551253 9.7105442e-17 1.8023205e-16) triclinic box = (0.0078490643 0.006797627 0.0065767278) to (3.5076374 3.0377029 4.2170146) with tilt (-1.7551253 9.7105442e-17 1.8023205e-16) triclinic box = (0.0078490643 0.006797627 0.0065783691) to (3.5076374 3.0377029 4.2180671) with tilt (-1.7551253 9.7105442e-17 1.8023205e-16) triclinic box = (0.0078490643 0.006797627 0.0065783691) to (3.5076374 3.0377029 4.2180671) with tilt (-1.7555633 9.7105442e-17 1.8023205e-16) triclinic box = (0.0078490643 0.006797627 0.0065783691) to (3.5076374 3.0377029 4.2180671) with tilt (-1.7555633 9.7129676e-17 1.8023205e-16) triclinic box = (0.0078490643 0.006797627 0.0065783691) to (3.5076374 3.0377029 4.2180671) with tilt (-1.7555633 9.7129676e-17 1.8027703e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377919 estimated absolute RMS force accuracy = 1.716369e-05 estimated relative force accuracy = 1.1919523e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0045458503 -13.6298 -14624.975 -14620.928 -12571.953 1163.6866 -1.3867625e-09 -3.324765e-10 -13.6298 -14624.975 -14620.928 -12571.953 1163.6866 -1.3867625e-09 -3.324765e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18122 ave 18122 max 18122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18122 Ave neighs/atom = 3020.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078510226 0.006797627 0.0065783691) to (3.5085125 3.0377029 4.2180671) with tilt (-1.7555633 9.7129676e-17 1.8027703e-16) triclinic box = (0.0078510226 0.006799323 0.0065783691) to (3.5085125 3.0384608 4.2180671) with tilt (-1.7555633 9.7129676e-17 1.8027703e-16) triclinic box = (0.0078510226 0.006799323 0.0065800104) to (3.5085125 3.0384608 4.2191195) with tilt (-1.7555633 9.7129676e-17 1.8027703e-16) triclinic box = (0.0078510226 0.006799323 0.0065800104) to (3.5085125 3.0384608 4.2191195) with tilt (-1.7560013 9.7129676e-17 1.8027703e-16) triclinic box = (0.0078510226 0.006799323 0.0065800104) to (3.5085125 3.0384608 4.2191195) with tilt (-1.7560013 9.715391e-17 1.8027703e-16) triclinic box = (0.0078510226 0.006799323 0.0065800104) to (3.5085125 3.0384608 4.2191195) with tilt (-1.7560013 9.715391e-17 1.8032201e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377664 estimated absolute RMS force accuracy = 1.7161834e-05 estimated relative force accuracy = 1.1918234e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0045102678 -13.629742 -15947.008 -15942.686 -14024.738 1162.952 -4.1362672e-10 -2.6829515e-10 -13.629742 -15947.008 -15942.686 -14024.738 1162.952 -4.1362672e-10 -2.6829515e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007852981 0.006799323 0.0065800104) to (3.5093877 3.0384608 4.2191195) with tilt (-1.7560013 9.715391e-17 1.8032201e-16) triclinic box = (0.007852981 0.006801019 0.0065800104) to (3.5093877 3.0392188 4.2191195) with tilt (-1.7560013 9.715391e-17 1.8032201e-16) triclinic box = (0.007852981 0.006801019 0.0065816517) to (3.5093877 3.0392188 4.2201719) with tilt (-1.7560013 9.715391e-17 1.8032201e-16) triclinic box = (0.007852981 0.006801019 0.0065816517) to (3.5093877 3.0392188 4.2201719) with tilt (-1.7564393 9.715391e-17 1.8032201e-16) triclinic box = (0.007852981 0.006801019 0.0065816517) to (3.5093877 3.0392188 4.2201719) with tilt (-1.7564393 9.7178144e-17 1.8032201e-16) triclinic box = (0.007852981 0.006801019 0.0065816517) to (3.5093877 3.0392188 4.2201719) with tilt (-1.7564393 9.7178144e-17 1.8036699e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837741 estimated absolute RMS force accuracy = 1.7159981e-05 estimated relative force accuracy = 1.1916947e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0044799374 -13.629681 -17268.314 -17264.55 -15470.526 1161.5844 3.094972e-10 -2.8110141e-10 -13.629681 -17268.314 -17264.55 -15470.526 1161.5844 3.094972e-10 -2.8110141e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078549393 0.006801019 0.0065816517) to (3.5102629 3.0392188 4.2201719) with tilt (-1.7564393 9.7178144e-17 1.8036699e-16) triclinic box = (0.0078549393 0.006802715 0.0065816517) to (3.5102629 3.0399767 4.2201719) with tilt (-1.7564393 9.7178144e-17 1.8036699e-16) triclinic box = (0.0078549393 0.006802715 0.006583293) to (3.5102629 3.0399767 4.2212243) with tilt (-1.7564393 9.7178144e-17 1.8036699e-16) triclinic box = (0.0078549393 0.006802715 0.006583293) to (3.5102629 3.0399767 4.2212243) with tilt (-1.7568774 9.7178144e-17 1.8036699e-16) triclinic box = (0.0078549393 0.006802715 0.006583293) to (3.5102629 3.0399767 4.2212243) with tilt (-1.7568774 9.7202378e-17 1.8036699e-16) triclinic box = (0.0078549393 0.006802715 0.006583293) to (3.5102629 3.0399767 4.2212243) with tilt (-1.7568774 9.7202378e-17 1.8041197e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377155 estimated absolute RMS force accuracy = 1.715813e-05 estimated relative force accuracy = 1.1915662e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0044484378 -13.629627 -18584.731 -18579.232 -16914.531 1161.7629 5.1318303e-10 -1.8149097e-09 -13.629627 -18584.731 -18579.232 -16914.531 1161.7629 5.1318303e-10 -1.8149097e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078568977 0.006802715 0.006583293) to (3.511138 3.0399767 4.2212243) with tilt (-1.7568774 9.7202378e-17 1.8041197e-16) triclinic box = (0.0078568977 0.006804411 0.006583293) to (3.511138 3.0407346 4.2212243) with tilt (-1.7568774 9.7202378e-17 1.8041197e-16) triclinic box = (0.0078568977 0.006804411 0.0065849343) to (3.511138 3.0407346 4.2222767) with tilt (-1.7568774 9.7202378e-17 1.8041197e-16) triclinic box = (0.0078568977 0.006804411 0.0065849343) to (3.511138 3.0407346 4.2222767) with tilt (-1.7573154 9.7202378e-17 1.8041197e-16) triclinic box = (0.0078568977 0.006804411 0.0065849343) to (3.511138 3.0407346 4.2222767) with tilt (-1.7573154 9.7226612e-17 1.8041197e-16) triclinic box = (0.0078568977 0.006804411 0.0065849343) to (3.511138 3.0407346 4.2222767) with tilt (-1.7573154 9.7226612e-17 1.8045695e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376901 estimated absolute RMS force accuracy = 1.7156281e-05 estimated relative force accuracy = 1.1914378e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0044047612 -13.629565 -19894.768 -19891.407 -18353.911 1161.5325 5.727892e-10 7.2916551e-10 -13.629565 -19894.768 -19891.407 -18353.911 1161.5325 5.727892e-10 7.2916551e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007858856 0.006804411 0.0065849343) to (3.5120132 3.0407346 4.2222767) with tilt (-1.7573154 9.7226612e-17 1.8045695e-16) triclinic box = (0.007858856 0.006806107 0.0065849343) to (3.5120132 3.0414925 4.2222767) with tilt (-1.7573154 9.7226612e-17 1.8045695e-16) triclinic box = (0.007858856 0.006806107 0.0065865757) to (3.5120132 3.0414925 4.2233291) with tilt (-1.7573154 9.7226612e-17 1.8045695e-16) triclinic box = (0.007858856 0.006806107 0.0065865757) to (3.5120132 3.0414925 4.2233291) with tilt (-1.7577534 9.7226612e-17 1.8045695e-16) triclinic box = (0.007858856 0.006806107 0.0065865757) to (3.5120132 3.0414925 4.2233291) with tilt (-1.7577534 9.7250846e-17 1.8045695e-16) triclinic box = (0.007858856 0.006806107 0.0065865757) to (3.5120132 3.0414925 4.2233291) with tilt (-1.7577534 9.7250846e-17 1.8050193e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376647 estimated absolute RMS force accuracy = 1.7154435e-05 estimated relative force accuracy = 1.1913096e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0043746449 -13.629485 -21201.867 -21197.766 -19786.301 1160.4002 1.8907702e-09 5.8112917e-10 -13.629485 -21201.867 -21197.766 -19786.301 1160.4002 1.8907702e-09 5.8112917e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078608144 0.006806107 0.0065865757) to (3.5128883 3.0414925 4.2233291) with tilt (-1.7577534 9.7250846e-17 1.8050193e-16) triclinic box = (0.0078608144 0.0068078031 0.0065865757) to (3.5128883 3.0422504 4.2233291) with tilt (-1.7577534 9.7250846e-17 1.8050193e-16) triclinic box = (0.0078608144 0.0068078031 0.006588217) to (3.5128883 3.0422504 4.2243815) with tilt (-1.7577534 9.7250846e-17 1.8050193e-16) triclinic box = (0.0078608144 0.0068078031 0.006588217) to (3.5128883 3.0422504 4.2243815) with tilt (-1.7581914 9.7250846e-17 1.8050193e-16) triclinic box = (0.0078608144 0.0068078031 0.006588217) to (3.5128883 3.0422504 4.2243815) with tilt (-1.7581914 9.727508e-17 1.8050193e-16) triclinic box = (0.0078608144 0.0068078031 0.006588217) to (3.5128883 3.0422504 4.2243815) with tilt (-1.7581914 9.727508e-17 1.8054691e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376392 estimated absolute RMS force accuracy = 1.7152591e-05 estimated relative force accuracy = 1.1911815e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0043410094 -13.629415 -22506.52 -22500.567 -21215.336 1160.0715 4.0136568e-10 1.294124e-09 -13.629415 -22506.52 -22500.567 -21215.336 1160.0715 4.0136568e-10 1.294124e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17994 Ave neighs/atom = 2999 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078627727 0.0068078031 0.006588217) to (3.5137635 3.0422504 4.2243815) with tilt (-1.7581914 9.727508e-17 1.8054691e-16) triclinic box = (0.0078627727 0.0068094991 0.006588217) to (3.5137635 3.0430083 4.2243815) with tilt (-1.7581914 9.727508e-17 1.8054691e-16) triclinic box = (0.0078627727 0.0068094991 0.0065898583) to (3.5137635 3.0430083 4.2254339) with tilt (-1.7581914 9.727508e-17 1.8054691e-16) triclinic box = (0.0078627727 0.0068094991 0.0065898583) to (3.5137635 3.0430083 4.2254339) with tilt (-1.7586294 9.727508e-17 1.8054691e-16) triclinic box = (0.0078627727 0.0068094991 0.0065898583) to (3.5137635 3.0430083 4.2254339) with tilt (-1.7586294 9.7299313e-17 1.8054691e-16) triclinic box = (0.0078627727 0.0068094991 0.0065898583) to (3.5137635 3.0430083 4.2254339) with tilt (-1.7586294 9.7299313e-17 1.8059189e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376138 estimated absolute RMS force accuracy = 1.715075e-05 estimated relative force accuracy = 1.1910537e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0043042512 -13.629344 -23805.098 -23801.498 -22641.781 1160.3822 8.8793902e-10 4.5944835e-10 -13.629344 -23805.098 -23801.498 -22641.781 1160.3822 8.8793902e-10 4.5944835e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078647311 0.0068094991 0.0065898583) to (3.5146386 3.0430083 4.2254339) with tilt (-1.7586294 9.7299313e-17 1.8059189e-16) triclinic box = (0.0078647311 0.0068111951 0.0065898583) to (3.5146386 3.0437662 4.2254339) with tilt (-1.7586294 9.7299313e-17 1.8059189e-16) triclinic box = (0.0078647311 0.0068111951 0.0065914996) to (3.5146386 3.0437662 4.2264864) with tilt (-1.7586294 9.7299313e-17 1.8059189e-16) triclinic box = (0.0078647311 0.0068111951 0.0065914996) to (3.5146386 3.0437662 4.2264864) with tilt (-1.7590674 9.7299313e-17 1.8059189e-16) triclinic box = (0.0078647311 0.0068111951 0.0065914996) to (3.5146386 3.0437662 4.2264864) with tilt (-1.7590674 9.7323547e-17 1.8059189e-16) triclinic box = (0.0078647311 0.0068111951 0.0065914996) to (3.5146386 3.0437662 4.2264864) with tilt (-1.7590674 9.7323547e-17 1.8063687e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375884 estimated absolute RMS force accuracy = 1.7148911e-05 estimated relative force accuracy = 1.1909259e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0042681198 -13.629256 -25100.242 -25096.132 -24061.226 1160.227 -1.7748372e-10 -1.8975673e-10 -13.629256 -25100.242 -25096.132 -24061.226 1160.227 -1.7748372e-10 -1.8975673e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078666894 0.0068111951 0.0065914996) to (3.5155138 3.0437662 4.2264864) with tilt (-1.7590674 9.7323547e-17 1.8063687e-16) triclinic box = (0.0078666894 0.0068128911 0.0065914996) to (3.5155138 3.0445241 4.2264864) with tilt (-1.7590674 9.7323547e-17 1.8063687e-16) triclinic box = (0.0078666894 0.0068128911 0.0065931409) to (3.5155138 3.0445241 4.2275388) with tilt (-1.7590674 9.7323547e-17 1.8063687e-16) triclinic box = (0.0078666894 0.0068128911 0.0065931409) to (3.5155138 3.0445241 4.2275388) with tilt (-1.7595054 9.7323547e-17 1.8063687e-16) triclinic box = (0.0078666894 0.0068128911 0.0065931409) to (3.5155138 3.0445241 4.2275388) with tilt (-1.7595054 9.7347781e-17 1.8063687e-16) triclinic box = (0.0078666894 0.0068128911 0.0065931409) to (3.5155138 3.0445241 4.2275388) with tilt (-1.7595054 9.7347781e-17 1.8068185e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837563 estimated absolute RMS force accuracy = 1.7147074e-05 estimated relative force accuracy = 1.1907984e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0042341306 -13.629156 -26389.86 -26384.066 -25472.815 1158.1233 -5.7028809e-10 1.589293e-09 -13.629156 -26389.86 -26384.066 -25472.815 1158.1233 -5.7028809e-10 1.589293e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078686478 0.0068128911 0.0065931409) to (3.516389 3.0445241 4.2275388) with tilt (-1.7595054 9.7347781e-17 1.8068185e-16) triclinic box = (0.0078686478 0.0068145871 0.0065931409) to (3.516389 3.045282 4.2275388) with tilt (-1.7595054 9.7347781e-17 1.8068185e-16) triclinic box = (0.0078686478 0.0068145871 0.0065947822) to (3.516389 3.045282 4.2285912) with tilt (-1.7595054 9.7347781e-17 1.8068185e-16) triclinic box = (0.0078686478 0.0068145871 0.0065947822) to (3.516389 3.045282 4.2285912) with tilt (-1.7599435 9.7347781e-17 1.8068185e-16) triclinic box = (0.0078686478 0.0068145871 0.0065947822) to (3.516389 3.045282 4.2285912) with tilt (-1.7599435 9.7372015e-17 1.8068185e-16) triclinic box = (0.0078686478 0.0068145871 0.0065947822) to (3.516389 3.045282 4.2285912) with tilt (-1.7599435 9.7372015e-17 1.8072683e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375376 estimated absolute RMS force accuracy = 1.714524e-05 estimated relative force accuracy = 1.190671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0042026936 -13.629075 -27678.906 -27676.116 -26882.932 1160.8606 1.86437e-10 1.3970281e-09 -13.629075 -27678.906 -27676.116 -26882.932 1160.8606 1.86437e-10 1.3970281e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078706061 0.0068145871 0.0065947822) to (3.5172641 3.045282 4.2285912) with tilt (-1.7599435 9.7372015e-17 1.8072683e-16) triclinic box = (0.0078706061 0.0068162831 0.0065947822) to (3.5172641 3.0460399 4.2285912) with tilt (-1.7599435 9.7372015e-17 1.8072683e-16) triclinic box = (0.0078706061 0.0068162831 0.0065964235) to (3.5172641 3.0460399 4.2296436) with tilt (-1.7599435 9.7372015e-17 1.8072683e-16) triclinic box = (0.0078706061 0.0068162831 0.0065964235) to (3.5172641 3.0460399 4.2296436) with tilt (-1.7603815 9.7372015e-17 1.8072683e-16) triclinic box = (0.0078706061 0.0068162831 0.0065964235) to (3.5172641 3.0460399 4.2296436) with tilt (-1.7603815 9.7396249e-17 1.8072683e-16) triclinic box = (0.0078706061 0.0068162831 0.0065964235) to (3.5172641 3.0460399 4.2296436) with tilt (-1.7603815 9.7396249e-17 1.8077181e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375122 estimated absolute RMS force accuracy = 1.7143408e-05 estimated relative force accuracy = 1.1905438e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0041644664 -13.628974 -28960.717 -28960.846 -28283.443 1161.7882 4.0808008e-10 -8.8834863e-10 -13.628974 -28960.717 -28960.846 -28283.443 1161.7882 4.0808008e-10 -8.8834863e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17810 ave 17810 max 17810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17810 Ave neighs/atom = 2968.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078725645 0.0068162831 0.0065964235) to (3.5181393 3.0460399 4.2296436) with tilt (-1.7603815 9.7396249e-17 1.8077181e-16) triclinic box = (0.0078725645 0.0068179791 0.0065964235) to (3.5181393 3.0467979 4.2296436) with tilt (-1.7603815 9.7396249e-17 1.8077181e-16) triclinic box = (0.0078725645 0.0068179791 0.0065980648) to (3.5181393 3.0467979 4.230696) with tilt (-1.7603815 9.7396249e-17 1.8077181e-16) triclinic box = (0.0078725645 0.0068179791 0.0065980648) to (3.5181393 3.0467979 4.230696) with tilt (-1.7608195 9.7396249e-17 1.8077181e-16) triclinic box = (0.0078725645 0.0068179791 0.0065980648) to (3.5181393 3.0467979 4.230696) with tilt (-1.7608195 9.7420483e-17 1.8077181e-16) triclinic box = (0.0078725645 0.0068179791 0.0065980648) to (3.5181393 3.0467979 4.230696) with tilt (-1.7608195 9.7420483e-17 1.8081678e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18374868 estimated absolute RMS force accuracy = 1.7141578e-05 estimated relative force accuracy = 1.1904167e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 84 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0.0041265107 -13.628864 -30243.179 -30239.008 -29686.465 1162.3512 -2.1900659e-10 -2.5526331e-09 -13.628864 -30243.179 -30239.008 -29686.465 1162.3512 -2.1900659e-10 -2.5526331e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17794 ave 17794 max 17794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17794 Ave neighs/atom = 2965.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 26.805873823613186602 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (0.0078294808 0.0068179791 0.0065980648) to (3.4988858 3.0467979 4.230696) with tilt (-1.7608195 9.7420483e-17 1.8081678e-16) triclinic box = (0.0078294808 0.0067806668 0.0065980648) to (3.4988858 3.0301238 4.230696) with tilt (-1.7608195 9.7420483e-17 1.8081678e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7608195 9.7420483e-17 1.8081678e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.7420483e-17 1.8081678e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.8081678e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 84 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 84 0 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 -7.2770054e-11 1.7480336e-09 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 -7.2770054e-11 1.7480336e-09 85 0 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 -3.0163587e-10 9.6119962e-10 -13.630039 -1148.7544 -1141.4088 2209.7456 1167.6502 -3.0163587e-10 9.6119962e-10 Loop time of 0.00794295 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300386788656 -13.6300386788656 -13.6300386788656 Force two-norm initial, final = 0.084535259 0.084535259 Force max component initial, final = 0.06115429 0.06115429 Final line search alpha, max atom move = 6.3875322e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057256 | 0.0057256 | 0.0057256 | 0.0 | 72.08 Bond | 2.034e-06 | 2.034e-06 | 2.034e-06 | 0.0 | 0.03 Kspace | 1.072e-05 | 1.072e-05 | 1.072e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098664 | 0.00098664 | 0.00098664 | 0.0 | 12.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.292e-06 | 1.292e-06 | 1.292e-06 | 0.0 | 0.02 Other | | 0.001217 | | | 15.32 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 85 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 85 0.0049064237 -13.630039 -1151.9096 -1141.4088 2209.7456 1167.6411 -7.1443181e-11 1.748038e-09 -13.630039 -1151.9096 -1141.4088 2209.7456 1167.6411 -7.1443181e-11 1.748038e-09 86 0.0049082786 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 6.5879802e-10 -2.0643955e-09 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 6.5879802e-10 -2.0643955e-09 Loop time of 0.00197633 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300386788656 -13.6300386788656 -13.6300389582068 Force two-norm initial, final = 0.0097908873 0.0097976217 Force max component initial, final = 0.0049064237 0.0049082786 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 | 0.0016364 | 0.0016364 | 0.0016364 | 0.0 | 82.80 Bond | 6.11e-07 | 6.11e-07 | 6.11e-07 | 0.0 | 0.03 Kspace | 3.227e-06 | 3.227e-06 | 3.227e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029283 | 0.00029283 | 0.00029283 | 0.0 | 14.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.322e-05 | | | 2.19 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (0.0077903334 0.0067806668 0.006561956) to (3.4813914 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.006561956) to (3.4813914 3.0149732 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838558 estimated absolute RMS force accuracy = 1.7220386e-05 estimated relative force accuracy = 1.1958896e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.005641061 -13.629043 27067.601 27074.749 33200.665 1173.5103 6.8258947e-11 -1.5081745e-09 -13.629043 27067.601 27074.749 33200.665 1173.5103 6.8258947e-11 -1.5081745e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077922907 0.0067467635 0.0065291462) to (3.4822661 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065291462) to (3.4822661 3.0157307 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385324 estimated absolute RMS force accuracy = 1.7218465e-05 estimated relative force accuracy = 1.1957562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0056030282 -13.629142 25614.796 25621.92 31603.218 1173.1427 1.4059533e-10 3.1442028e-09 -13.629142 25614.796 25621.92 31603.218 1173.1427 1.4059533e-10 3.1442028e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077942481 0.0067484587 0.0065307867) to (3.4831408 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065307867) to (3.4831408 3.0164883 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385068 estimated absolute RMS force accuracy = 1.7216545e-05 estimated relative force accuracy = 1.1956229e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0055714319 -13.629231 24166.657 24174.452 30012.632 1172.5177 -2.7253342e-10 -1.653249e-09 -13.629231 24166.657 24174.452 30012.632 1172.5177 -2.7253342e-10 -1.653249e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077962055 0.0067501538 0.0065324272) to (3.4840155 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065324272) to (3.4840155 3.0172458 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384811 estimated absolute RMS force accuracy = 1.7214628e-05 estimated relative force accuracy = 1.1954898e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.005527214 -13.629317 22722.677 22729.964 28426.948 1172.6746 -3.4295952e-11 1.5020269e-09 -13.629317 22722.677 22729.964 28426.948 1172.6746 -3.4295952e-11 1.5020269e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077981629 0.006751849 0.0065340677) to (3.4848902 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065340677) to (3.4848902 3.0180033 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384555 estimated absolute RMS force accuracy = 1.7212713e-05 estimated relative force accuracy = 1.1953568e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0054913921 -13.629407 21283.326 21290.544 26844.328 1172.5995 2.5039349e-10 1.4166528e-09 -13.629407 21283.326 21290.544 26844.328 1172.5995 2.5039349e-10 1.4166528e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18336 ave 18336 max 18336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18336 Ave neighs/atom = 3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078001202 0.0067535442 0.0065357082) to (3.485765 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065357082) to (3.485765 3.0187609 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384299 estimated absolute RMS force accuracy = 1.72108e-05 estimated relative force accuracy = 1.1952239e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0054560168 -13.629482 19849.245 19856.434 25267.729 1171.1218 -4.571495e-10 2.7850363e-09 -13.629482 19849.245 19856.434 25267.729 1171.1218 -4.571495e-10 2.7850363e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078020776 0.0067552393 0.0065373487) to (3.4866397 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065373487) to (3.4866397 3.0195184 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384044 estimated absolute RMS force accuracy = 1.7208889e-05 estimated relative force accuracy = 1.1950912e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0054224526 -13.629542 18418.758 18426.741 23699.31 1171.3973 -2.0732518e-10 6.9237651e-09 -13.629542 18418.758 18426.741 23699.31 1171.3973 -2.0732518e-10 6.9237651e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007804035 0.0067569345 0.0065389892) to (3.4875144 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065389892) to (3.4875144 3.0202759 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383788 estimated absolute RMS force accuracy = 1.7206981e-05 estimated relative force accuracy = 1.1949587e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0053805203 -13.629626 16991.13 16998.973 22128.902 1171.5064 -2.6542002e-10 2.5352241e-09 -13.629626 16991.13 16998.973 22128.902 1171.5064 -2.6542002e-10 2.5352241e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078059923 0.0067586297 0.0065406297) to (3.4883891 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065406297) to (3.4883891 3.0210335 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383532 estimated absolute RMS force accuracy = 1.7205075e-05 estimated relative force accuracy = 1.1948263e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0053456483 -13.629685 15571.615 15578.327 20569 1170.0585 -3.849566e-10 -1.3404722e-09 -13.629685 15571.615 15578.327 20569 1170.0585 -3.849566e-10 -1.3404722e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078079497 0.0067603248 0.0065422701) to (3.4892638 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065422701) to (3.4892638 3.021791 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383276 estimated absolute RMS force accuracy = 1.7203171e-05 estimated relative force accuracy = 1.1946941e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0053085161 -13.629726 14154.964 14162.094 19015.453 1169.8759 -1.5747655e-09 -3.157742e-09 -13.629726 14154.964 14162.094 19015.453 1169.8759 -1.5747655e-09 -3.157742e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078099071 0.00676202 0.0065439106) to (3.4901386 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065439106) to (3.4901386 3.0225485 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383021 estimated absolute RMS force accuracy = 1.7201269e-05 estimated relative force accuracy = 1.194562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0052727663 -13.629789 12739.947 12748.974 17461.472 1170.7991 -2.5034099e-10 1.2850753e-09 -13.629789 12739.947 12748.974 17461.472 1170.7991 -2.5034099e-10 1.2850753e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078118644 0.0067637152 0.0065455511) to (3.4910133 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065455511) to (3.4910133 3.0233061 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382765 estimated absolute RMS force accuracy = 1.7199369e-05 estimated relative force accuracy = 1.1944301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0052359074 -13.629839 11333.202 11340.556 15914.035 1168.9417 7.0345085e-10 7.9543125e-10 -13.629839 11333.202 11340.556 15914.035 1168.9417 7.0345085e-10 7.9543125e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078138218 0.0067654103 0.0065471916) to (3.491888 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065471916) to (3.491888 3.0240636 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382509 estimated absolute RMS force accuracy = 1.7197471e-05 estimated relative force accuracy = 1.1942983e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0051970622 -13.629868 9929.816 9937.9139 14375.134 1169.4926 -5.1356347e-11 3.1648792e-10 -13.629868 9929.816 9937.9139 14375.134 1169.4926 -5.1356347e-11 3.1648792e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078157792 0.0067671055 0.0065488321) to (3.4927627 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065488321) to (3.4927627 3.0248211 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382254 estimated absolute RMS force accuracy = 1.7195576e-05 estimated relative force accuracy = 1.1941667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0051628714 -13.629915 8528.4005 8536.0857 12835.003 1168.6622 4.3953632e-10 -1.0464305e-09 -13.629915 8528.4005 8536.0857 12835.003 1168.6622 4.3953632e-10 -1.0464305e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078177366 0.0067688007 0.0065504726) to (3.4936375 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065504726) to (3.4936375 3.0255787 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381999 estimated absolute RMS force accuracy = 1.7193683e-05 estimated relative force accuracy = 1.1940352e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0051304344 -13.629948 7133.3797 7140.8812 11302.832 1168.8397 5.607297e-10 -5.7932832e-10 -13.629948 7133.3797 7140.8812 11302.832 1168.8397 5.607297e-10 -5.7932832e-10 Loop time of 4.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078196939 0.0067704958 0.0065521131) to (3.4945122 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065521131) to (3.4945122 3.0263362 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381743 estimated absolute RMS force accuracy = 1.7191792e-05 estimated relative force accuracy = 1.1939039e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0050871605 -13.629972 5743.8468 5750.5632 9777.144 1168.8478 -2.6767361e-10 2.9185881e-10 -13.629972 5743.8468 5750.5632 9777.144 1168.8478 -2.6767361e-10 2.9185881e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078216513 0.006772191 0.0065537536) to (3.4953869 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065537536) to (3.4953869 3.0270937 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381488 estimated absolute RMS force accuracy = 1.7189903e-05 estimated relative force accuracy = 1.1937727e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0050507104 -13.629997 4356.3076 4364.3294 8252.1857 1167.3281 -1.8599397e-10 -1.7405581e-09 -13.629997 4356.3076 4364.3294 8252.1857 1167.3281 -1.8599397e-10 -1.7405581e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078236087 0.0067738862 0.0065553941) to (3.4962616 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065553941) to (3.4962616 3.0278512 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381233 estimated absolute RMS force accuracy = 1.7188017e-05 estimated relative force accuracy = 1.1936417e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0050177635 -13.630015 2972.5178 2980.2805 6734.953 1167.7315 -2.3033128e-10 -2.6666349e-09 -13.630015 2972.5178 2980.2805 6734.953 1167.7315 -2.3033128e-10 -2.6666349e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007825566 0.0067755813 0.0065570345) to (3.4971363 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.0065570345) to (3.4971363 3.0286088 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380977 estimated absolute RMS force accuracy = 1.7186133e-05 estimated relative force accuracy = 1.1935109e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0049825635 -13.63002 1596.8469 1604.212 5223.7509 1167.0628 6.0719734e-10 -6.7141089e-10 -13.63002 1596.8469 1604.212 5223.7509 1167.0628 6.0719734e-10 -6.7141089e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078275234 0.0067772765 0.006558675) to (3.4980111 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.006558675) to (3.4980111 3.0293663 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380722 estimated absolute RMS force accuracy = 1.7184251e-05 estimated relative force accuracy = 1.1933802e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0049426886 -13.630039 221.45314 229.3491 3713.2727 1166.8569 -3.5705565e-10 -3.4015626e-09 -13.630039 221.45314 229.3491 3713.2727 1166.8569 -3.5705565e-10 -3.4015626e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078294808 0.0067789717 0.0065603155) to (3.4988858 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.0065603155) to (3.4988858 3.0301238 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0049082786 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 1.0751177e-09 -1.9142226e-09 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 1.0751177e-09 -1.9142226e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078314381 0.0067806668 0.006561956) to (3.4997605 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.006561956) to (3.4997605 3.0308814 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380212 estimated absolute RMS force accuracy = 1.7180494e-05 estimated relative force accuracy = 1.1931193e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0048751122 -13.63002 -2514.069 -2504.2668 713.60642 1167.6156 -2.0274923e-09 -3.9345867e-09 -13.63002 -2514.069 -2504.2668 713.60642 1167.6156 -2.0274923e-09 -3.9345867e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078333955 0.006782362 0.0065635965) to (3.5006352 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.0065635965) to (3.5006352 3.0316389 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379957 estimated absolute RMS force accuracy = 1.7178619e-05 estimated relative force accuracy = 1.192989e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0048361197 -13.630032 -3876.9221 -3870.4625 -784.01114 1167.762 8.2659233e-10 5.5595635e-09 -13.630032 -3876.9221 -3870.4625 -784.01114 1167.762 8.2659233e-10 5.5595635e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078353529 0.0067840572 0.006565237) to (3.5015099 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.006565237) to (3.5015099 3.0323964 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379702 estimated absolute RMS force accuracy = 1.7176746e-05 estimated relative force accuracy = 1.192859e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0047990364 -13.630016 -5233.5461 -5228.6766 -2271.659 1166.5765 6.4299055e-10 4.611405e-09 -13.630016 -5233.5461 -5228.6766 -2271.659 1166.5765 6.4299055e-10 4.611405e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18226 ave 18226 max 18226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18226 Ave neighs/atom = 3037.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078373103 0.0067857523 0.0065668775) to (3.5023847 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.0065668775) to (3.5023847 3.033154 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379448 estimated absolute RMS force accuracy = 1.7174875e-05 estimated relative force accuracy = 1.192729e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0047639732 -13.629985 -6585.5853 -6580.4443 -3755.1227 1168.4071 4.4537315e-10 1.2946675e-09 -13.629985 -6585.5853 -6580.4443 -3755.1227 1168.4071 4.4537315e-10 1.2946675e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078392676 0.0067874475 0.006568518) to (3.5032594 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.006568518) to (3.5032594 3.0339115 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379193 estimated absolute RMS force accuracy = 1.7173006e-05 estimated relative force accuracy = 1.1925993e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0047316872 -13.629972 -7937.7936 -7929.0765 -5236.76 1165.645 -1.0738652e-09 -3.7796342e-09 -13.629972 -7937.7936 -7929.0765 -5236.76 1165.645 -1.0738652e-09 -3.7796342e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007841225 0.0067891427 0.0065701585) to (3.5041341 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065701585) to (3.5041341 3.034669 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378938 estimated absolute RMS force accuracy = 1.717114e-05 estimated relative force accuracy = 1.1924697e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.004691393 -13.629956 -9285.0636 -9278.1073 -6711.3089 1166.2582 -5.2245925e-10 4.6024096e-09 -13.629956 -9285.0636 -9278.1073 -6711.3089 1166.2582 -5.2245925e-10 4.6024096e-09 Loop time of 3.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078431824 0.0067908378 0.0065717989) to (3.5050088 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065717989) to (3.5050088 3.0354266 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378684 estimated absolute RMS force accuracy = 1.7169277e-05 estimated relative force accuracy = 1.1923403e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0046527522 -13.629917 -10624.026 -10617.207 -8181.768 1166.8771 -4.918881e-10 -2.1319696e-09 -13.629917 -10624.026 -10617.207 -8181.768 1166.8771 -4.918881e-10 -2.1319696e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 3028 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078451397 0.006792533 0.0065734394) to (3.5058836 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065734394) to (3.5058836 3.0361841 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378429 estimated absolute RMS force accuracy = 1.7167415e-05 estimated relative force accuracy = 1.192211e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0046182253 -13.629872 -11959.007 -11950.202 -9646.9203 1164.9091 -8.6545153e-11 2.0706905e-09 -13.629872 -11959.007 -11950.202 -9646.9203 1164.9091 -8.6545153e-11 2.0706905e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078470971 0.0067942282 0.0065750799) to (3.5067583 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065750799) to (3.5067583 3.0369416 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378174 estimated absolute RMS force accuracy = 1.7165556e-05 estimated relative force accuracy = 1.1920819e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0045920822 -13.629839 -13291.494 -13283.683 -11107.923 1165.2569 8.3616096e-11 3.1768595e-09 -13.629839 -13291.494 -13283.683 -11107.923 1165.2569 8.3616096e-11 3.1768595e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078490545 0.0067959233 0.0065767204) to (3.507633 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065767204) to (3.507633 3.0376991 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837792 estimated absolute RMS force accuracy = 1.7163699e-05 estimated relative force accuracy = 1.1919529e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0045490604 -13.6298 -14621.665 -14614.358 -12564.679 1163.614 7.1992175e-10 -1.4729593e-09 -13.6298 -14621.665 -14614.358 -12564.679 1163.614 7.1992175e-10 -1.4729593e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18122 ave 18122 max 18122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18122 Ave neighs/atom = 3020.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078510118 0.0067976185 0.0065783609) to (3.5085077 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065783609) to (3.5085077 3.0384567 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377666 estimated absolute RMS force accuracy = 1.7161844e-05 estimated relative force accuracy = 1.1918241e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0045126413 -13.629742 -15942.828 -15935.354 -14016.558 1163.045 -6.029139e-10 2.6898807e-09 -13.629742 -15942.828 -15935.354 -14016.558 1163.045 -6.029139e-10 2.6898807e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078529692 0.0067993137 0.0065800014) to (3.5093824 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065800014) to (3.5093824 3.0392142 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377411 estimated absolute RMS force accuracy = 1.7159992e-05 estimated relative force accuracy = 1.1916955e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0044830612 -13.62968 -17263.354 -17256.442 -15461.689 1161.5052 -1.2662324e-09 1.6722404e-09 -13.62968 -17263.354 -17256.442 -15461.689 1161.5052 -1.2662324e-09 1.6722404e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078549266 0.0068010088 0.0065816419) to (3.5102572 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065816419) to (3.5102572 3.0399717 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377157 estimated absolute RMS force accuracy = 1.7158142e-05 estimated relative force accuracy = 1.191567e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0044494551 -13.629628 -18579.803 -18570.858 -16905.095 1161.4682 3.3774362e-10 6.5693391e-10 -13.629628 -18579.803 -18570.858 -16905.095 1161.4682 3.3774362e-10 6.5693391e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007856884 0.006802704 0.0065832824) to (3.5111319 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065832824) to (3.5111319 3.0407293 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376903 estimated absolute RMS force accuracy = 1.7156294e-05 estimated relative force accuracy = 1.1914387e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0044069097 -13.629565 -19888.892 -19882.015 -18343.929 1161.3722 -4.4081851e-10 2.6402571e-09 -13.629565 -19888.892 -19882.015 -18343.929 1161.3722 -4.4081851e-10 2.6402571e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078588413 0.0068043992 0.0065849229) to (3.5120066 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065849229) to (3.5120066 3.0414868 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376649 estimated absolute RMS force accuracy = 1.7154449e-05 estimated relative force accuracy = 1.1913106e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0043768138 -13.629485 -21194.873 -21187.902 -19775.488 1160.3259 -3.3119195e-10 -1.5704037e-09 -13.629485 -21194.873 -21187.902 -19775.488 1160.3259 -3.3119195e-10 -1.5704037e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078607987 0.0068060943 0.0065865633) to (3.5128813 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065865633) to (3.5128813 3.0422443 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376395 estimated absolute RMS force accuracy = 1.7152606e-05 estimated relative force accuracy = 1.1911826e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.004343208 -13.629415 -22499.234 -22489.919 -21203.927 1159.9521 3.3055704e-10 1.1540051e-09 -13.629415 -22499.234 -22489.919 -21203.927 1159.9521 3.3055704e-10 1.1540051e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17994 Ave neighs/atom = 2999 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078627561 0.0068077895 0.0065882038) to (3.513756 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065882038) to (3.513756 3.0430019 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837614 estimated absolute RMS force accuracy = 1.7150766e-05 estimated relative force accuracy = 1.1910547e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0043076868 -13.629343 -23796.975 -23790.312 -22629.25 1160.5099 1.9232085e-09 1.0519572e-09 -13.629343 -23796.975 -23790.312 -22629.25 1160.5099 1.9232085e-09 1.0519572e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078647134 0.0068094847 0.0065898443) to (3.5146308 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065898443) to (3.5146308 3.0437594 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375887 estimated absolute RMS force accuracy = 1.7148927e-05 estimated relative force accuracy = 1.1909271e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0042717826 -13.629256 -25091.503 -25084.25 -24048.227 1160.136 -5.3361329e-10 -2.3172621e-09 -13.629256 -25091.503 -25084.25 -24048.227 1160.136 -5.3361329e-10 -2.3172621e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078666708 0.0068111798 0.0065914848) to (3.5155055 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065914848) to (3.5155055 3.0445169 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375633 estimated absolute RMS force accuracy = 1.7147091e-05 estimated relative force accuracy = 1.1907996e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0042367534 -13.629154 -26380.051 -26371.582 -25458.212 1158.0682 2.2526674e-09 -4.3131974e-10 -13.629154 -26380.051 -26371.582 -25458.212 1158.0682 2.2526674e-09 -4.3131974e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078686282 0.006812875 0.0065931253) to (3.5163802 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065931253) to (3.5163802 3.0452745 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375379 estimated absolute RMS force accuracy = 1.7145258e-05 estimated relative force accuracy = 1.1906723e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 86 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0.0042052946 -13.629075 -27669.14 -27663.279 -26868.667 1160.8834 -9.7666482e-10 -2.1328161e-09 -13.629075 -27669.14 -27663.279 -26868.667 1160.8834 -9.7666482e-10 -2.1328161e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 27.861706403626381956 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0078294808 0.0068145702 0.0065947658) to (3.4988858 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.0065947658) to (3.4988858 3.0301238 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 86 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 86 0 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 3.1095768e-11 -2.4735404e-09 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 3.1095768e-11 -2.4735404e-09 87 0 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 3.818227e-10 -3.0292456e-09 -13.630039 -1151.8998 -1141.4424 2209.7571 1167.4701 3.818227e-10 -3.0292456e-09 Loop time of 0.00791845 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300389582068 -13.6300389582068 -13.6300389582068 Force two-norm initial, final = 0.084533327 0.084533327 Force max component initial, final = 0.061154609 0.061154609 Final line search alpha, max atom move = 6.387499e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057036 | 0.0057036 | 0.0057036 | 0.0 | 72.03 Bond | 2.052e-06 | 2.052e-06 | 2.052e-06 | 0.0 | 0.03 Kspace | 1.069e-05 | 1.069e-05 | 1.069e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098121 | 0.00098121 | 0.00098121 | 0.0 | 12.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.331e-06 | 1.331e-06 | 1.331e-06 | 0.0 | 0.02 Other | | 0.00122 | | | 15.40 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 87 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 87 0.0049082786 -13.630039 -1151.9002 -1141.4424 2209.7571 1167.4701 9.054221e-10 -2.6493753e-09 -13.630039 -1151.9002 -1141.4424 2209.7571 1167.4701 9.054221e-10 -2.6493753e-09 88 0.0049108275 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 5.9112735e-10 2.2874794e-09 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 5.9112735e-10 2.2874794e-09 Loop time of 0.00197987 on 1 procs for 1 steps with 6 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300389582068 -13.6300389582068 -13.6300391699408 Force two-norm initial, final = 0.0097974161 0.0098079064 Force max component initial, final = 0.0049082786 0.0049108275 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 | 0.00164 | 0.00164 | 0.00164 | 0.0 | 82.84 Bond | 6.53e-07 | 6.53e-07 | 6.53e-07 | 0.0 | 0.03 Kspace | 3.315e-06 | 3.315e-06 | 3.315e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029297 | 0.00029297 | 0.00029297 | 0.0 | 14.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.288e-05 | | | 2.17 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (0.0077903334 0.0067806668 0.006561956) to (3.4813914 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.006561956) to (3.4813914 3.0149732 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838558 estimated absolute RMS force accuracy = 1.7220386e-05 estimated relative force accuracy = 1.1958896e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0056425211 -13.629041 27068.012 27074.928 33200.835 1173.3028 1.0471525e-09 1.3339293e-09 -13.629041 27068.012 27074.928 33200.835 1173.3028 1.0471525e-09 1.3339293e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077922907 0.0067467635 0.0065291462) to (3.4822661 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065291462) to (3.4822661 3.0157307 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385324 estimated absolute RMS force accuracy = 1.7218465e-05 estimated relative force accuracy = 1.1957562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0056044933 -13.629142 25614.678 25621.963 31603.213 1173.0122 -7.1658374e-10 2.5019617e-09 -13.629142 25614.678 25621.963 31603.213 1173.0122 -7.1658374e-10 2.5019617e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077942481 0.0067484587 0.0065307867) to (3.4831408 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065307867) to (3.4831408 3.0164883 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385068 estimated absolute RMS force accuracy = 1.7216545e-05 estimated relative force accuracy = 1.1956229e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0055704222 -13.629231 24166.911 24174.519 30012.546 1172.6014 -1.2882457e-10 -8.0097103e-11 -13.629231 24166.911 24174.519 30012.546 1172.6014 -1.2882457e-10 -8.0097103e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077962055 0.0067501538 0.0065324272) to (3.4840155 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065324272) to (3.4840155 3.0172458 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384811 estimated absolute RMS force accuracy = 1.7214628e-05 estimated relative force accuracy = 1.1954898e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0055292929 -13.629317 22722.556 22730.283 28426.895 1172.5932 1.00272e-10 1.626031e-09 -13.629317 22722.556 22730.283 28426.895 1172.5932 1.00272e-10 1.626031e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077981629 0.006751849 0.0065340677) to (3.4848902 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065340677) to (3.4848902 3.0180033 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384555 estimated absolute RMS force accuracy = 1.7212713e-05 estimated relative force accuracy = 1.1953568e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0054936753 -13.629407 21283.455 21290.709 26844.3 1172.6086 8.9485174e-11 -3.0100764e-09 -13.629407 21283.455 21290.709 26844.3 1172.6086 8.9485174e-11 -3.0100764e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18336 ave 18336 max 18336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18336 Ave neighs/atom = 3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078001202 0.0067535442 0.0065357082) to (3.485765 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065357082) to (3.485765 3.0187609 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384299 estimated absolute RMS force accuracy = 1.72108e-05 estimated relative force accuracy = 1.1952239e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0054573489 -13.629481 19849.287 19856.453 25267.793 1171.069 8.5917703e-10 2.2681622e-09 -13.629481 19849.287 19856.453 25267.793 1171.069 8.5917703e-10 2.2681622e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078020776 0.0067552393 0.0065373487) to (3.4866397 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065373487) to (3.4866397 3.0195184 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384044 estimated absolute RMS force accuracy = 1.7208889e-05 estimated relative force accuracy = 1.1950912e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0054234471 -13.629541 18418.795 18426.74 23699.318 1171.4085 -3.2799638e-10 -2.994192e-10 -13.629541 18418.795 18426.74 23699.318 1171.4085 -3.2799638e-10 -2.994192e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007804035 0.0067569345 0.0065389892) to (3.4875144 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065389892) to (3.4875144 3.0202759 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383788 estimated absolute RMS force accuracy = 1.7206981e-05 estimated relative force accuracy = 1.1949587e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0053829844 -13.629628 16990.904 16998.903 22128.539 1171.555 6.4364988e-11 -1.9361179e-09 -13.629628 16990.904 16998.903 22128.539 1171.555 6.4364988e-11 -1.9361179e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078059923 0.0067586297 0.0065406297) to (3.4883891 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065406297) to (3.4883891 3.0210335 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383532 estimated absolute RMS force accuracy = 1.7205075e-05 estimated relative force accuracy = 1.1948263e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0053459849 -13.629686 15571.421 15578.26 20568.877 1170.0506 -3.4058368e-10 -2.2636667e-09 -13.629686 15571.421 15578.26 20568.877 1170.0506 -3.4058368e-10 -2.2636667e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078079497 0.0067603248 0.0065422701) to (3.4892638 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065422701) to (3.4892638 3.021791 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383276 estimated absolute RMS force accuracy = 1.7203171e-05 estimated relative force accuracy = 1.1946941e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0053100684 -13.629727 14154.946 14162.19 19015.323 1169.7483 -1.0623049e-09 2.1578859e-09 -13.629727 14154.946 14162.19 19015.323 1169.7483 -1.0623049e-09 2.1578859e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078099071 0.00676202 0.0065439106) to (3.4901386 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065439106) to (3.4901386 3.0225485 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383021 estimated absolute RMS force accuracy = 1.7201269e-05 estimated relative force accuracy = 1.194562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0052736146 -13.629788 12740.066 12748.966 17461.65 1170.8569 4.6748786e-11 1.5176666e-09 -13.629788 12740.066 12748.966 17461.65 1170.8569 4.6748786e-11 1.5176666e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078118644 0.0067637152 0.0065455511) to (3.4910133 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065455511) to (3.4910133 3.0233061 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382765 estimated absolute RMS force accuracy = 1.7199369e-05 estimated relative force accuracy = 1.1944301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0052367275 -13.629837 11333.4 11340.499 15914.194 1168.7755 2.185629e-09 -3.6923039e-09 -13.629837 11333.4 11340.499 15914.194 1168.7755 2.185629e-09 -3.6923039e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078138218 0.0067654103 0.0065471916) to (3.491888 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065471916) to (3.491888 3.0240636 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382509 estimated absolute RMS force accuracy = 1.7197471e-05 estimated relative force accuracy = 1.1942983e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0051991525 -13.629869 9929.4694 9937.8006 14375.35 1169.4615 -5.6287141e-10 -1.4130071e-09 -13.629869 9929.4694 9937.8006 14375.35 1169.4615 -5.6287141e-10 -1.4130071e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078157792 0.0067671055 0.0065488321) to (3.4927627 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065488321) to (3.4927627 3.0248211 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382254 estimated absolute RMS force accuracy = 1.7195576e-05 estimated relative force accuracy = 1.1941667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0051658678 -13.629916 8528.1816 8536.2161 12835.189 1168.5511 -3.1961167e-11 1.3041551e-09 -13.629916 8528.1816 8536.2161 12835.189 1168.5511 -3.1961167e-11 1.3041551e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078177366 0.0067688007 0.0065504726) to (3.4936375 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065504726) to (3.4936375 3.0255787 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381999 estimated absolute RMS force accuracy = 1.7193683e-05 estimated relative force accuracy = 1.1940352e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0051308148 -13.629947 7133.3591 7140.709 11302.882 1168.9537 3.1951693e-11 -1.8977756e-10 -13.629947 7133.3591 7140.709 11302.882 1168.9537 3.1951693e-11 -1.8977756e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078196939 0.0067704958 0.0065521131) to (3.4945122 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065521131) to (3.4945122 3.0263362 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381743 estimated absolute RMS force accuracy = 1.7191792e-05 estimated relative force accuracy = 1.1939039e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0050885993 -13.629972 5743.9183 5750.5906 9777.1704 1168.7627 1.1760077e-09 3.0218618e-09 -13.629972 5743.9183 5750.5906 9777.1704 1168.7627 1.1760077e-09 3.0218618e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078216513 0.006772191 0.0065537536) to (3.4953869 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065537536) to (3.4953869 3.0270937 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381488 estimated absolute RMS force accuracy = 1.7189903e-05 estimated relative force accuracy = 1.1937727e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0050543967 -13.629997 4356.2848 4364.2969 8252.3129 1167.3236 -1.6863215e-10 1.134392e-09 -13.629997 4356.2848 4364.2969 8252.3129 1167.3236 -1.6863215e-10 1.134392e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078236087 0.0067738862 0.0065553941) to (3.4962616 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065553941) to (3.4962616 3.0278512 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381233 estimated absolute RMS force accuracy = 1.7188017e-05 estimated relative force accuracy = 1.1936417e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0050200075 -13.630013 2972.6843 2980.4447 6735.0042 1167.8173 -1.5446435e-10 1.5596249e-09 -13.630013 2972.6843 2980.4447 6735.0042 1167.8173 -1.5446435e-10 1.5596249e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007825566 0.0067755813 0.0065570345) to (3.4971363 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.0065570345) to (3.4971363 3.0286088 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380977 estimated absolute RMS force accuracy = 1.7186133e-05 estimated relative force accuracy = 1.1935109e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.004982337 -13.63002 1596.9542 1604.3079 5223.6113 1167.1244 1.2038087e-09 -9.6073731e-10 -13.63002 1596.9542 1604.3079 5223.6113 1167.1244 1.2038087e-09 -9.6073731e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078275234 0.0067772765 0.006558675) to (3.4980111 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.006558675) to (3.4980111 3.0293663 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380722 estimated absolute RMS force accuracy = 1.7184251e-05 estimated relative force accuracy = 1.1933802e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0049447049 -13.63004 221.35897 229.25935 3713.2602 1166.9699 -6.7731106e-10 -2.8556606e-09 -13.63004 221.35897 229.25935 3713.2602 1166.9699 -6.7731106e-10 -2.8556606e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078294808 0.0067789717 0.0065603155) to (3.4988858 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.0065603155) to (3.4988858 3.0301238 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0049108275 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 6.3259829e-10 3.15289e-09 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 6.3259829e-10 3.15289e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078314381 0.0067806668 0.006561956) to (3.4997605 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.006561956) to (3.4997605 3.0308814 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380212 estimated absolute RMS force accuracy = 1.7180494e-05 estimated relative force accuracy = 1.1931193e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0048768813 -13.63002 -2514.1245 -2504.2695 713.45082 1167.7242 1.9380987e-10 -5.5484626e-10 -13.63002 -2514.1245 -2504.2695 713.45082 1167.7242 1.9380987e-10 -5.5484626e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078333955 0.006782362 0.0065635965) to (3.5006352 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.0065635965) to (3.5006352 3.0316389 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379957 estimated absolute RMS force accuracy = 1.7178619e-05 estimated relative force accuracy = 1.192989e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.004838824 -13.630031 -3876.9382 -3870.4324 -783.87558 1167.6085 -9.3961607e-10 4.5062878e-10 -13.630031 -3876.9382 -3870.4324 -783.87558 1167.6085 -9.3961607e-10 4.5062878e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078353529 0.0067840572 0.006565237) to (3.5015099 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.006565237) to (3.5015099 3.0323964 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379702 estimated absolute RMS force accuracy = 1.7176746e-05 estimated relative force accuracy = 1.192859e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0047999827 -13.630019 -5233.9987 -5228.9484 -2272.0145 1166.5078 -8.9330947e-10 8.781728e-10 -13.630019 -5233.9987 -5228.9484 -2272.0145 1166.5078 -8.9330947e-10 8.781728e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18226 ave 18226 max 18226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18226 Ave neighs/atom = 3037.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078373103 0.0067857523 0.0065668775) to (3.5023847 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.0065668775) to (3.5023847 3.033154 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379448 estimated absolute RMS force accuracy = 1.7174875e-05 estimated relative force accuracy = 1.192729e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0047652521 -13.629985 -6585.8222 -6580.6132 -3755.313 1168.4001 6.9328854e-10 2.7074732e-10 -13.629985 -6585.8222 -6580.6132 -3755.313 1168.4001 6.9328854e-10 2.7074732e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078392676 0.0067874475 0.006568518) to (3.5032594 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.006568518) to (3.5032594 3.0339115 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379193 estimated absolute RMS force accuracy = 1.7173006e-05 estimated relative force accuracy = 1.1925993e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0047317886 -13.629974 -7938.1094 -7929.3226 -5236.9778 1165.4549 -2.0188584e-09 -2.8069475e-09 -13.629974 -7938.1094 -7929.3226 -5236.9778 1165.4549 -2.0188584e-09 -2.8069475e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007841225 0.0067891427 0.0065701585) to (3.5041341 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065701585) to (3.5041341 3.034669 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378938 estimated absolute RMS force accuracy = 1.717114e-05 estimated relative force accuracy = 1.1924697e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0046934319 -13.629954 -9284.5515 -9277.8124 -6710.9668 1166.2178 3.8237668e-10 -1.8514472e-09 -13.629954 -9284.5515 -9277.8124 -6710.9668 1166.2178 3.8237668e-10 -1.8514472e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078431824 0.0067908378 0.0065717989) to (3.5050088 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065717989) to (3.5050088 3.0354266 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378684 estimated absolute RMS force accuracy = 1.7169277e-05 estimated relative force accuracy = 1.1923403e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0046554668 -13.629917 -10623.942 -10617.44 -8181.4707 1166.8533 -2.6819889e-10 2.3231836e-10 -13.629917 -10623.942 -10617.44 -8181.4707 1166.8533 -2.6819889e-10 2.3231836e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 3028 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078451397 0.006792533 0.0065734394) to (3.5058836 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065734394) to (3.5058836 3.0361841 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378429 estimated absolute RMS force accuracy = 1.7167415e-05 estimated relative force accuracy = 1.192211e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0046216922 -13.629872 -11958.789 -11950.111 -9647.0185 1164.9477 1.0670156e-09 4.6834843e-09 -13.629872 -11958.789 -11950.111 -9647.0185 1164.9477 1.0670156e-09 4.6834843e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078470971 0.0067942282 0.0065750799) to (3.5067583 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065750799) to (3.5067583 3.0369416 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378174 estimated absolute RMS force accuracy = 1.7165556e-05 estimated relative force accuracy = 1.1920819e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0045936388 -13.62984 -13291.485 -13283.817 -11108.063 1165.1945 1.5408631e-09 6.5889842e-10 -13.62984 -13291.485 -13283.817 -11108.063 1165.1945 1.5408631e-09 6.5889842e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078490545 0.0067959233 0.0065767204) to (3.507633 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065767204) to (3.507633 3.0376991 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837792 estimated absolute RMS force accuracy = 1.7163699e-05 estimated relative force accuracy = 1.1919529e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0045524053 -13.629801 -14621.59 -14614.45 -12564.688 1163.6494 -4.0634782e-11 3.614657e-09 -13.629801 -14621.59 -14614.45 -12564.688 1163.6494 -4.0634782e-11 3.614657e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18122 ave 18122 max 18122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18122 Ave neighs/atom = 3020.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078510118 0.0067976185 0.0065783609) to (3.5085077 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065783609) to (3.5085077 3.0384567 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377666 estimated absolute RMS force accuracy = 1.7161844e-05 estimated relative force accuracy = 1.1918241e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0045146773 -13.629744 -15943.066 -15935.668 -14016.977 1163.0438 -1.1672606e-09 -1.6006167e-10 -13.629744 -15943.066 -15935.668 -14016.977 1163.0438 -1.1672606e-09 -1.6006167e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078529692 0.0067993137 0.0065800014) to (3.5093824 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065800014) to (3.5093824 3.0392142 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377411 estimated absolute RMS force accuracy = 1.7159992e-05 estimated relative force accuracy = 1.1916955e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0044840722 -13.62968 -17263.455 -17256.442 -15461.645 1161.571 2.4546857e-10 2.9349695e-09 -13.62968 -17263.455 -17256.442 -15461.645 1161.571 2.4546857e-10 2.9349695e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078549266 0.0068010088 0.0065816419) to (3.5102572 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065816419) to (3.5102572 3.0399717 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377157 estimated absolute RMS force accuracy = 1.7158142e-05 estimated relative force accuracy = 1.191567e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0044514553 -13.629629 -18579.665 -18571.127 -16905.244 1161.5184 -1.0754719e-09 1.1398938e-09 -13.629629 -18579.665 -18571.127 -16905.244 1161.5184 -1.0754719e-09 1.1398938e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007856884 0.006802704 0.0065832824) to (3.5111319 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065832824) to (3.5111319 3.0407293 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376903 estimated absolute RMS force accuracy = 1.7156294e-05 estimated relative force accuracy = 1.1914387e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0044080159 -13.629564 -19888.792 -19881.967 -18343.792 1161.3414 4.9970939e-10 -9.2397677e-10 -13.629564 -19888.792 -19881.967 -18343.792 1161.3414 4.9970939e-10 -9.2397677e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078588413 0.0068043992 0.0065849229) to (3.5120066 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065849229) to (3.5120066 3.0414868 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376649 estimated absolute RMS force accuracy = 1.7154449e-05 estimated relative force accuracy = 1.1913106e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0043787992 -13.629485 -21195.066 -21188.05 -19775.579 1160.3315 7.8757853e-10 -5.4982963e-10 -13.629485 -21195.066 -21188.05 -19775.579 1160.3315 7.8757853e-10 -5.4982963e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078607987 0.0068060943 0.0065865633) to (3.5128813 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065865633) to (3.5128813 3.0422443 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376395 estimated absolute RMS force accuracy = 1.7152606e-05 estimated relative force accuracy = 1.1911826e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.004347334 -13.629413 -22498.904 -22489.89 -21203.808 1160.1538 -1.4266322e-09 -3.001144e-09 -13.629413 -22498.904 -22489.89 -21203.808 1160.1538 -1.4266322e-09 -3.001144e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17994 Ave neighs/atom = 2999 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078627561 0.0068077895 0.0065882038) to (3.513756 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065882038) to (3.513756 3.0430019 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837614 estimated absolute RMS force accuracy = 1.7150766e-05 estimated relative force accuracy = 1.1910547e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0043084695 -13.629344 -23797.058 -23790.603 -22629.373 1160.4438 9.7098708e-10 3.8481519e-10 -13.629344 -23797.058 -23790.603 -22629.373 1160.4438 9.7098708e-10 3.8481519e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078647134 0.0068094847 0.0065898443) to (3.5146308 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065898443) to (3.5146308 3.0437594 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375887 estimated absolute RMS force accuracy = 1.7148927e-05 estimated relative force accuracy = 1.1909271e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0042728493 -13.629256 -25091.506 -25084.073 -24048.092 1160.1133 -2.3680827e-10 5.3092184e-10 -13.629256 -25091.506 -25084.073 -24048.092 1160.1133 -2.3680827e-10 5.3092184e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078666708 0.0068111798 0.0065914848) to (3.5155055 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065914848) to (3.5155055 3.0445169 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375633 estimated absolute RMS force accuracy = 1.7147091e-05 estimated relative force accuracy = 1.1907996e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0042381085 -13.629155 -26380.28 -26371.599 -25458.312 1157.9924 5.8739069e-10 -3.2980046e-09 -13.629155 -26380.28 -26371.599 -25458.312 1157.9924 5.8739069e-10 -3.2980046e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078686282 0.006812875 0.0065931253) to (3.5163802 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065931253) to (3.5163802 3.0452745 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375379 estimated absolute RMS force accuracy = 1.7145258e-05 estimated relative force accuracy = 1.1906723e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 88 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0.0042070398 -13.629075 -27669.165 -27663.162 -26868.698 1160.8923 1.0540361e-09 -1.4336636e-09 -13.629075 -27669.165 -27663.162 -26868.698 1160.8923 1.0540361e-09 -1.4336636e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 27.986693212171541489 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0078294808 0.0068145702 0.0065947658) to (3.4988858 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.0065947658) to (3.4988858 3.0301238 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 88 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 88 0 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 -2.2519792e-10 2.065143e-09 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 -2.2519792e-10 2.065143e-09 89 0 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 1.8166731e-10 2.1041417e-09 -13.630039 -1152.0149 -1141.615 2209.6699 1167.5132 1.8166731e-10 2.1041417e-09 Loop time of 0.00794572 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300391699602 -13.6300391699602 -13.6300391699602 Force two-norm initial, final = 0.084535175 0.084535175 Force max component initial, final = 0.061152195 0.061152195 Final line search alpha, max atom move = 6.3877511e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057239 | 0.0057239 | 0.0057239 | 0.0 | 72.04 Bond | 2.065e-06 | 2.065e-06 | 2.065e-06 | 0.0 | 0.03 Kspace | 1.085e-05 | 1.085e-05 | 1.085e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 12.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.346e-06 | 1.346e-06 | 1.346e-06 | 0.0 | 0.02 Other | | 0.001214 | | | 15.27 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 89 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 89 0.0049108275 -13.630039 -1152.0153 -1141.615 2209.6699 1167.5132 5.3118254e-10 1.5647964e-09 -13.630039 -1152.0153 -1141.615 2209.6699 1167.5132 5.3118254e-10 1.5647964e-09 90 0.0049115661 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 1.7415411e-10 -1.8339652e-09 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 1.7415411e-10 -1.8339652e-09 Loop time of 0.0019811 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300391699602 -13.6300391699602 -13.6300379064798 Force two-norm initial, final = 0.0098076814 0.0098170103 Force max component initial, final = 0.0049108275 0.0049115661 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 | 0.0016368 | 0.0016368 | 0.0016368 | 0.0 | 82.62 Bond | 6.32e-07 | 6.32e-07 | 6.32e-07 | 0.0 | 0.03 Kspace | 3.145e-06 | 3.145e-06 | 3.145e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002977 | 0.0002977 | 0.0002977 | 0.0 | 15.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.284e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (0.0077903334 0.0067806668 0.006561956) to (3.4813914 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.006561956) to (3.4813914 3.0149732 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.6887336e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.7982724e-16) triclinic box = (0.0077903334 0.0067467635 0.0065291462) to (3.4813914 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838558 estimated absolute RMS force accuracy = 1.7220386e-05 estimated relative force accuracy = 1.1958896e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0056444523 -13.629042 27067.592 27074.933 33200.655 1173.4053 3.1857315e-10 2.5119481e-09 -13.629042 27067.592 27074.933 33200.655 1173.4053 3.1857315e-10 2.5119481e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077922907 0.0067467635 0.0065291462) to (3.4822661 3.0149732 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065291462) to (3.4822661 3.0157307 4.1865052) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.7424272 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.64029e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.789281e-16) triclinic box = (0.0077922907 0.0067484587 0.0065307867) to (3.4822661 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385324 estimated absolute RMS force accuracy = 1.7218465e-05 estimated relative force accuracy = 1.1957562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0056048871 -13.629143 25614.637 25622.018 31603.142 1173.0185 2.4028291e-10 1.6256632e-09 -13.629143 25614.637 25622.018 31603.142 1173.0185 2.4028291e-10 1.6256632e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077942481 0.0067484587 0.0065307867) to (3.4831408 3.0157307 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065307867) to (3.4831408 3.0164883 4.1875571) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.742865 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6427121e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7897306e-16) triclinic box = (0.0077942481 0.0067501538 0.0065324272) to (3.4831408 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385068 estimated absolute RMS force accuracy = 1.7216545e-05 estimated relative force accuracy = 1.1956229e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.005572704 -13.62923 24166.87 24174.689 30012.728 1172.493 -2.255352e-09 -1.7549142e-09 -13.62923 24166.87 24174.689 30012.728 1172.493 -2.255352e-09 -1.7549142e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077962055 0.0067501538 0.0065324272) to (3.4840155 3.0164883 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065324272) to (3.4840155 3.0172458 4.188609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7433028 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6451343e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7901802e-16) triclinic box = (0.0077962055 0.006751849 0.0065340677) to (3.4840155 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384811 estimated absolute RMS force accuracy = 1.7214628e-05 estimated relative force accuracy = 1.1954898e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0055308096 -13.629317 22722.529 22730.099 28426.914 1172.6934 -1.492522e-10 -1.2340137e-09 -13.629317 22722.529 22730.099 28426.914 1172.6934 -1.492522e-10 -1.2340137e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0077981629 0.006751849 0.0065340677) to (3.4848902 3.0172458 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065340677) to (3.4848902 3.0180033 4.1896609) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7437406 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6475565e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7906297e-16) triclinic box = (0.0077981629 0.0067535442 0.0065357082) to (3.4848902 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384555 estimated absolute RMS force accuracy = 1.7212713e-05 estimated relative force accuracy = 1.1953568e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0054949943 -13.629406 21283.454 21290.772 26844.471 1172.472 5.314456e-10 -1.7192839e-09 -13.629406 21283.454 21290.772 26844.471 1172.472 5.314456e-10 -1.7192839e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18336 ave 18336 max 18336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18336 Ave neighs/atom = 3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078001202 0.0067535442 0.0065357082) to (3.485765 3.0180033 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065357082) to (3.485765 3.0187609 4.1907128) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7441784 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6499787e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7910793e-16) triclinic box = (0.0078001202 0.0067552393 0.0065373487) to (3.485765 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384299 estimated absolute RMS force accuracy = 1.72108e-05 estimated relative force accuracy = 1.1952239e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0054600171 -13.629481 19849.45 19856.552 25267.671 1171.013 -1.3546861e-10 3.682097e-09 -13.629481 19849.45 19856.552 25267.671 1171.013 -1.3546861e-10 3.682097e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078020776 0.0067552393 0.0065373487) to (3.4866397 3.0187609 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065373487) to (3.4866397 3.0195184 4.1917647) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.7446162 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6524009e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7915289e-16) triclinic box = (0.0078020776 0.0067569345 0.0065389892) to (3.4866397 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384044 estimated absolute RMS force accuracy = 1.7208889e-05 estimated relative force accuracy = 1.1950912e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0054247067 -13.62954 18418.941 18426.866 23699.299 1171.3638 8.7333835e-10 -1.323116e-10 -13.62954 18418.941 18426.866 23699.299 1171.3638 8.7333835e-10 -1.323116e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007804035 0.0067569345 0.0065389892) to (3.4875144 3.0195184 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065389892) to (3.4875144 3.0202759 4.1928165) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.745054 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6548231e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.7919784e-16) triclinic box = (0.007804035 0.0067586297 0.0065406297) to (3.4875144 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383788 estimated absolute RMS force accuracy = 1.7206981e-05 estimated relative force accuracy = 1.1949587e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0053852288 -13.629626 16991.1 16999.088 22128.909 1171.4253 5.5749278e-10 1.9563126e-09 -13.629626 16991.1 16999.088 22128.909 1171.4253 5.5749278e-10 1.9563126e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078059923 0.0067586297 0.0065406297) to (3.4883891 3.0202759 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065406297) to (3.4883891 3.0210335 4.1938684) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7454918 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6572452e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.792428e-16) triclinic box = (0.0078059923 0.0067603248 0.0065422701) to (3.4883891 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383532 estimated absolute RMS force accuracy = 1.7205075e-05 estimated relative force accuracy = 1.1948263e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0053480407 -13.629686 15571.35 15578.301 20568.861 1169.9749 -1.220427e-10 -2.5358686e-09 -13.629686 15571.35 15578.301 20568.861 1169.9749 -1.220427e-10 -2.5358686e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078079497 0.0067603248 0.0065422701) to (3.4892638 3.0210335 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065422701) to (3.4892638 3.021791 4.1949203) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7459296 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6596674e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7928776e-16) triclinic box = (0.0078079497 0.00676202 0.0065439106) to (3.4892638 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383276 estimated absolute RMS force accuracy = 1.7203171e-05 estimated relative force accuracy = 1.1946941e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0053109486 -13.629725 14155.123 14162.291 19015.541 1169.6013 -1.7237517e-09 -2.7756554e-09 -13.629725 14155.123 14162.291 19015.541 1169.6013 -1.7237517e-09 -2.7756554e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078099071 0.00676202 0.0065439106) to (3.4901386 3.021791 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065439106) to (3.4901386 3.0225485 4.1959722) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7463674 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6620896e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7933272e-16) triclinic box = (0.0078099071 0.0067637152 0.0065455511) to (3.4901386 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383021 estimated absolute RMS force accuracy = 1.7201269e-05 estimated relative force accuracy = 1.194562e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0052756974 -13.629789 12739.965 12748.949 17461.359 1170.8231 -2.9779566e-10 -7.6777518e-11 -13.629789 12739.965 12748.949 17461.359 1170.8231 -2.9779566e-10 -7.6777518e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078118644 0.0067637152 0.0065455511) to (3.4910133 3.0225485 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065455511) to (3.4910133 3.0233061 4.1970241) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.7468052 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.6645118e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7937767e-16) triclinic box = (0.0078118644 0.0067654103 0.0065471916) to (3.4910133 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382765 estimated absolute RMS force accuracy = 1.7199369e-05 estimated relative force accuracy = 1.1944301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0052376713 -13.629839 11333.292 11340.42 15914.077 1168.8547 -1.864998e-10 -2.1863356e-09 -13.629839 11333.292 11340.42 15914.077 1168.8547 -1.864998e-10 -2.1863356e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078138218 0.0067654103 0.0065471916) to (3.491888 3.0233061 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065471916) to (3.491888 3.0240636 4.198076) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.747243 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.666934e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7942263e-16) triclinic box = (0.0078138218 0.0067671055 0.0065488321) to (3.491888 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382509 estimated absolute RMS force accuracy = 1.7197471e-05 estimated relative force accuracy = 1.1942983e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0051994463 -13.629868 9929.7976 9937.7575 14375.257 1169.412 -6.6924341e-10 -3.0184325e-09 -13.629868 9929.7976 9937.7575 14375.257 1169.412 -6.6924341e-10 -3.0184325e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078157792 0.0067671055 0.0065488321) to (3.4927627 3.0240636 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065488321) to (3.4927627 3.0248211 4.1991279) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7476808 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6693562e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7946759e-16) triclinic box = (0.0078157792 0.0067688007 0.0065504726) to (3.4927627 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382254 estimated absolute RMS force accuracy = 1.7195576e-05 estimated relative force accuracy = 1.1941667e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0051663689 -13.629916 8528.3098 8536.2355 12835.073 1168.4175 7.3240304e-10 2.0809339e-09 -13.629916 8528.3098 8536.2355 12835.073 1168.4175 7.3240304e-10 2.0809339e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078177366 0.0067688007 0.0065504726) to (3.4936375 3.0248211 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065504726) to (3.4936375 3.0255787 4.2001797) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7481186 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6717783e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.7951254e-16) triclinic box = (0.0078177366 0.0067704958 0.0065521131) to (3.4936375 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381999 estimated absolute RMS force accuracy = 1.7193683e-05 estimated relative force accuracy = 1.1940352e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0051328243 -13.629946 7133.5513 7140.8618 11302.962 1168.7594 -1.0019513e-09 -1.7208511e-09 -13.629946 7133.5513 7140.8618 11302.962 1168.7594 -1.0019513e-09 -1.7208511e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078196939 0.0067704958 0.0065521131) to (3.4945122 3.0255787 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065521131) to (3.4945122 3.0263362 4.2012316) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7485564 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6742005e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.795575e-16) triclinic box = (0.0078196939 0.006772191 0.0065537536) to (3.4945122 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381743 estimated absolute RMS force accuracy = 1.7191792e-05 estimated relative force accuracy = 1.1939039e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0050908595 -13.629972 5743.974 5750.6564 9777.0748 1168.6452 -5.8477708e-10 4.5786707e-09 -13.629972 5743.974 5750.6564 9777.0748 1168.6452 -5.8477708e-10 4.5786707e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078216513 0.006772191 0.0065537536) to (3.4953869 3.0263362 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065537536) to (3.4953869 3.0270937 4.2022835) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.7489942 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6766227e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7960246e-16) triclinic box = (0.0078216513 0.0067738862 0.0065553941) to (3.4953869 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381488 estimated absolute RMS force accuracy = 1.7189903e-05 estimated relative force accuracy = 1.1937727e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0050552416 -13.629999 4356.0962 4364.0848 8252.0329 1167.2394 -1.2170123e-09 2.2846192e-09 -13.629999 4356.0962 4364.0848 8252.0329 1167.2394 -1.2170123e-09 2.2846192e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078236087 0.0067738862 0.0065553941) to (3.4962616 3.0270937 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065553941) to (3.4962616 3.0278512 4.2033354) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.749432 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6790449e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7964741e-16) triclinic box = (0.0078236087 0.0067755813 0.0065570345) to (3.4962616 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381233 estimated absolute RMS force accuracy = 1.7188017e-05 estimated relative force accuracy = 1.1936417e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0050213644 -13.630014 2972.6496 2980.4964 6734.8157 1167.6945 -2.1945086e-09 6.8994982e-10 -13.630014 2972.6496 2980.4964 6734.8157 1167.6945 -2.1945086e-09 6.8994982e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007825566 0.0067755813 0.0065570345) to (3.4971363 3.0278512 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.0065570345) to (3.4971363 3.0286088 4.2043873) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7498698 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6814671e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7969237e-16) triclinic box = (0.007825566 0.0067772765 0.006558675) to (3.4971363 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380977 estimated absolute RMS force accuracy = 1.7186133e-05 estimated relative force accuracy = 1.1935109e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0049853357 -13.63002 1596.866 1604.3589 5223.6229 1166.9999 -3.1459047e-10 1.1000479e-09 -13.63002 1596.866 1604.3589 5223.6229 1166.9999 -3.1459047e-10 1.1000479e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078275234 0.0067772765 0.006558675) to (3.4980111 3.0286088 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.006558675) to (3.4980111 3.0293663 4.2054392) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7503076 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6838893e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7973733e-16) triclinic box = (0.0078275234 0.0067789717 0.0065603155) to (3.4980111 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380722 estimated absolute RMS force accuracy = 1.7184251e-05 estimated relative force accuracy = 1.1933802e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0049462149 -13.630039 221.48148 229.39674 3713.2854 1166.9764 -8.2198361e-10 6.169149e-10 -13.630039 221.48148 229.39674 3713.2854 1166.9764 -8.2198361e-10 6.169149e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078294808 0.0067789717 0.0065603155) to (3.4988858 3.0293663 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.0065603155) to (3.4988858 3.0301238 4.2064911) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7507454 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6863114e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7978228e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0049115661 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 -5.6733168e-10 -1.3924794e-09 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 -5.6733168e-10 -1.3924794e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078314381 0.0067806668 0.006561956) to (3.4997605 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.006561956) to (3.4997605 3.0308814 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6887336e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.7982724e-16) triclinic box = (0.0078314381 0.006782362 0.0065635965) to (3.4997605 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380212 estimated absolute RMS force accuracy = 1.7180494e-05 estimated relative force accuracy = 1.1931193e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0048793298 -13.630021 -2514.2391 -2504.4442 713.4561 1167.6622 -1.1672527e-09 4.1397051e-10 -13.630021 -2514.2391 -2504.4442 713.4561 1167.6622 -1.1672527e-09 4.1397051e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078333955 0.006782362 0.0065635965) to (3.5006352 3.0308814 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.0065635965) to (3.5006352 3.0316389 4.2085948) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.751621 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.6911558e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.798722e-16) triclinic box = (0.0078333955 0.0067840572 0.006565237) to (3.5006352 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379957 estimated absolute RMS force accuracy = 1.7178619e-05 estimated relative force accuracy = 1.192989e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0048402913 -13.630031 -3876.9888 -3870.6757 -783.83347 1167.6941 -1.8162037e-10 -5.166035e-10 -13.630031 -3876.9888 -3870.6757 -783.83347 1167.6941 -1.8162037e-10 -5.166035e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078353529 0.0067840572 0.006565237) to (3.5015099 3.0316389 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.006565237) to (3.5015099 3.0323964 4.2096467) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7520588 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.693578e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7991715e-16) triclinic box = (0.0078353529 0.0067857523 0.0065668775) to (3.5015099 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379702 estimated absolute RMS force accuracy = 1.7176746e-05 estimated relative force accuracy = 1.192859e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0048036615 -13.630017 -5233.7547 -5228.8678 -2271.8692 1166.558 -7.7328234e-10 2.0795466e-09 -13.630017 -5233.7547 -5228.8678 -2271.8692 1166.558 -7.7328234e-10 2.0795466e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18226 ave 18226 max 18226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18226 Ave neighs/atom = 3037.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078373103 0.0067857523 0.0065668775) to (3.5023847 3.0323964 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.0065668775) to (3.5023847 3.033154 4.2106986) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7524965 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6960002e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.7996211e-16) triclinic box = (0.0078373103 0.0067874475 0.006568518) to (3.5023847 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379448 estimated absolute RMS force accuracy = 1.7174875e-05 estimated relative force accuracy = 1.192729e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0047672976 -13.629985 -6585.5728 -6580.6108 -3755.0922 1168.3631 1.2508827e-10 -2.9714254e-09 -13.629985 -6585.5728 -6580.6108 -3755.0922 1168.3631 1.2508827e-10 -2.9714254e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078392676 0.0067874475 0.006568518) to (3.5032594 3.033154 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.006568518) to (3.5032594 3.0339115 4.2117505) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7529343 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.6984224e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8000707e-16) triclinic box = (0.0078392676 0.0067891427 0.0065701585) to (3.5032594 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379193 estimated absolute RMS force accuracy = 1.7173006e-05 estimated relative force accuracy = 1.1925993e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0047359841 -13.629973 -7937.9837 -7929.1231 -5237.0458 1165.6272 1.4818249e-10 1.2009944e-12 -13.629973 -7937.9837 -7929.1231 -5237.0458 1165.6272 1.4818249e-10 1.2009944e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007841225 0.0067891427 0.0065701585) to (3.5041341 3.0339115 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065701585) to (3.5041341 3.034669 4.2128024) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7533721 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7008445e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8005202e-16) triclinic box = (0.007841225 0.0067908378 0.0065717989) to (3.5041341 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378938 estimated absolute RMS force accuracy = 1.717114e-05 estimated relative force accuracy = 1.1924697e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0046950446 -13.629955 -9284.8683 -9277.9095 -6711.1438 1166.2445 -4.0417503e-10 1.2589326e-09 -13.629955 -9284.8683 -9277.9095 -6711.1438 1166.2445 -4.0417503e-10 1.2589326e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078431824 0.0067908378 0.0065717989) to (3.5050088 3.034669 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065717989) to (3.5050088 3.0354266 4.2138543) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7538099 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7032667e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8009698e-16) triclinic box = (0.0078431824 0.006792533 0.0065734394) to (3.5050088 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378684 estimated absolute RMS force accuracy = 1.7169277e-05 estimated relative force accuracy = 1.1923403e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0046572554 -13.629918 -10624.012 -10617.535 -8181.6161 1166.9036 -7.5086076e-11 -1.1967616e-09 -13.629918 -10624.012 -10617.535 -8181.6161 1166.9036 -7.5086076e-11 -1.1967616e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18168 ave 18168 max 18168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18168 Ave neighs/atom = 3028 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078451397 0.006792533 0.0065734394) to (3.5058836 3.0354266 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065734394) to (3.5058836 3.0361841 4.2149061) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7542477 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7056889e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8014194e-16) triclinic box = (0.0078451397 0.0067942282 0.0065750799) to (3.5058836 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378429 estimated absolute RMS force accuracy = 1.7167415e-05 estimated relative force accuracy = 1.192211e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0046224794 -13.629874 -11959.409 -11950.134 -9647.2754 1164.9195 -8.755482e-10 -7.129437e-10 -13.629874 -11959.409 -11950.134 -9647.2754 1164.9195 -8.755482e-10 -7.129437e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078470971 0.0067942282 0.0065750799) to (3.5067583 3.0361841 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065750799) to (3.5067583 3.0369416 4.215958) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7546855 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7081111e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8018689e-16) triclinic box = (0.0078470971 0.0067959233 0.0065767204) to (3.5067583 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378174 estimated absolute RMS force accuracy = 1.7165556e-05 estimated relative force accuracy = 1.1920819e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0045959298 -13.629838 -13291.462 -13283.635 -11107.858 1165.1893 5.3452749e-10 -9.0849158e-10 -13.629838 -13291.462 -13283.635 -11107.858 1165.1893 5.3452749e-10 -9.0849158e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078490545 0.0067959233 0.0065767204) to (3.507633 3.0369416 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065767204) to (3.507633 3.0376991 4.2170099) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7551233 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7105333e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8023185e-16) triclinic box = (0.0078490545 0.0067976185 0.0065783609) to (3.507633 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837792 estimated absolute RMS force accuracy = 1.7163699e-05 estimated relative force accuracy = 1.1919529e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0045534321 -13.6298 -14621.394 -14614.193 -12564.545 1163.7087 -7.6722613e-10 5.5290176e-11 -13.6298 -14621.394 -14614.193 -12564.545 1163.7087 -7.6722613e-10 5.5290176e-11 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18122 ave 18122 max 18122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18122 Ave neighs/atom = 3020.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078510118 0.0067976185 0.0065783609) to (3.5085077 3.0376991 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065783609) to (3.5085077 3.0384567 4.2180618) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7555611 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7129555e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8027681e-16) triclinic box = (0.0078510118 0.0067993137 0.0065800014) to (3.5085077 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377666 estimated absolute RMS force accuracy = 1.7161844e-05 estimated relative force accuracy = 1.1918241e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0045152482 -13.629742 -15942.907 -15935.255 -14016.75 1163.0052 5.4825625e-10 2.9039543e-09 -13.629742 -15942.907 -15935.255 -14016.75 1163.0052 5.4825625e-10 2.9039543e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078529692 0.0067993137 0.0065800014) to (3.5093824 3.0384567 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065800014) to (3.5093824 3.0392142 4.2191137) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7559989 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7153776e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8032176e-16) triclinic box = (0.0078529692 0.0068010088 0.0065816419) to (3.5093824 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377411 estimated absolute RMS force accuracy = 1.7159992e-05 estimated relative force accuracy = 1.1916955e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0044859832 -13.629679 -17263.442 -17256.35 -15461.513 1161.5695 -2.9976309e-10 -7.277359e-10 -13.629679 -17263.442 -17256.35 -15461.513 1161.5695 -2.9976309e-10 -7.277359e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078549266 0.0068010088 0.0065816419) to (3.5102572 3.0392142 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065816419) to (3.5102572 3.0399717 4.2201656) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7564367 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.7177998e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8036672e-16) triclinic box = (0.0078549266 0.006802704 0.0065832824) to (3.5102572 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377157 estimated absolute RMS force accuracy = 1.7158142e-05 estimated relative force accuracy = 1.191567e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0044541248 -13.629629 -18579.69 -18571.178 -16905.507 1161.4224 -9.5708341e-10 -1.6199141e-09 -13.629629 -18579.69 -18571.178 -16905.507 1161.4224 -9.5708341e-10 -1.6199141e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007856884 0.006802704 0.0065832824) to (3.5111319 3.0399717 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065832824) to (3.5111319 3.0407293 4.2212175) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7568745 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.720222e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8041168e-16) triclinic box = (0.007856884 0.0068043992 0.0065849229) to (3.5111319 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376903 estimated absolute RMS force accuracy = 1.7156294e-05 estimated relative force accuracy = 1.1914387e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0044102403 -13.629564 -19888.941 -19882.043 -18343.917 1161.328 2.1468068e-09 -1.1154733e-09 -13.629564 -19888.941 -19882.043 -18343.917 1161.328 2.1468068e-09 -1.1154733e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078588413 0.0068043992 0.0065849229) to (3.5120066 3.0407293 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065849229) to (3.5120066 3.0414868 4.2222693) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7573123 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7226442e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8045664e-16) triclinic box = (0.0078588413 0.0068060943 0.0065865633) to (3.5120066 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376649 estimated absolute RMS force accuracy = 1.7154449e-05 estimated relative force accuracy = 1.1913106e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0043810758 -13.629484 -21194.747 -21187.953 -19775.505 1160.1992 1.3357577e-09 -4.0493889e-09 -13.629484 -21194.747 -21187.953 -19775.505 1160.1992 1.3357577e-09 -4.0493889e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078607987 0.0068060943 0.0065865633) to (3.5128813 3.0414868 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065865633) to (3.5128813 3.0422443 4.2233212) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7577501 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7250664e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8050159e-16) triclinic box = (0.0078607987 0.0068077895 0.0065882038) to (3.5128813 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376395 estimated absolute RMS force accuracy = 1.7152606e-05 estimated relative force accuracy = 1.1911826e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.004348833 -13.629414 -22499.06 -22489.916 -21203.74 1159.86 -8.1969315e-10 1.0840103e-10 -13.629414 -22499.06 -22489.916 -21203.74 1159.86 -8.1969315e-10 1.0840103e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17994 Ave neighs/atom = 2999 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078627561 0.0068077895 0.0065882038) to (3.513756 3.0422443 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065882038) to (3.513756 3.0430019 4.2243731) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7581879 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7274886e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8054655e-16) triclinic box = (0.0078627561 0.0068094847 0.0065898443) to (3.513756 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837614 estimated absolute RMS force accuracy = 1.7150766e-05 estimated relative force accuracy = 1.1910547e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0043116233 -13.629344 -23797.094 -23790.529 -22629.435 1160.4636 2.1568448e-09 4.4707397e-09 -13.629344 -23797.094 -23790.529 -22629.435 1160.4636 2.1568448e-09 4.4707397e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078647134 0.0068094847 0.0065898443) to (3.5146308 3.0430019 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065898443) to (3.5146308 3.0437594 4.225425) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7586257 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7299107e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8059151e-16) triclinic box = (0.0078647134 0.0068111798 0.0065914848) to (3.5146308 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375887 estimated absolute RMS force accuracy = 1.7148927e-05 estimated relative force accuracy = 1.1909271e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0042751526 -13.629257 -25091.78 -25084.203 -24048.207 1160.0161 4.5873276e-10 8.4772536e-10 -13.629257 -25091.78 -25084.203 -24048.207 1160.0161 4.5873276e-10 8.4772536e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078666708 0.0068111798 0.0065914848) to (3.5155055 3.0437594 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065914848) to (3.5155055 3.0445169 4.2264769) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7590635 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7323329e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8063646e-16) triclinic box = (0.0078666708 0.006812875 0.0065931253) to (3.5155055 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375633 estimated absolute RMS force accuracy = 1.7147091e-05 estimated relative force accuracy = 1.1907996e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0042402935 -13.629154 -26379.977 -26371.41 -25458.201 1158.0468 1.6558369e-10 -2.5000348e-09 -13.629154 -26379.977 -26371.41 -25458.201 1158.0468 1.6558369e-10 -2.5000348e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078686282 0.006812875 0.0065931253) to (3.5163802 3.0445169 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065931253) to (3.5163802 3.0452745 4.2275288) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7595013 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7347551e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8068142e-16) triclinic box = (0.0078686282 0.0068145702 0.0065947658) to (3.5163802 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375379 estimated absolute RMS force accuracy = 1.7145258e-05 estimated relative force accuracy = 1.1906723e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 90 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0.0042086608 -13.629075 -27669.174 -27663.043 -26868.562 1160.9955 6.9490938e-10 -1.7632663e-09 -13.629075 -27669.174 -27663.043 -26868.562 1160.9955 6.9490938e-10 -1.7632663e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 27.806656784434952812 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0078294808 0.0068145702 0.0065947658) to (3.4988858 3.0452745 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.0065947658) to (3.4988858 3.0301238 4.2285807) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7599391 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.7371773e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.8072638e-16) triclinic box = (0.0078294808 0.0067806668 0.006561956) to (3.4988858 3.0301238 4.2075429) with tilt (-1.7511832 9.6887336e-17 1.7982724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380467 estimated absolute RMS force accuracy = 1.7182371e-05 estimated relative force accuracy = 1.1932496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 90 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 90 0 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 -4.8154055e-10 -1.8771996e-09 -13.630038 -1151.7556 -1141.4336 2209.7693 1167.502 -4.8154055e-10 -1.8771996e-09 94 0 -13.630039 -1109.003 -1099.7041 2109.3485 1145.2103 1.4823031e-09 -1.2397014e-09 -13.630039 -1109.003 -1099.7041 2109.3485 1145.2103 1.4823031e-09 -1.2397014e-09 Loop time of 0.0176822 on 1 procs for 4 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300379064798 -13.6300392975085 -13.6300392975085 Force two-norm initial, final = 0.084532425 0.081332807 Force max component initial, final = 0.061154946 0.058372594 Final line search alpha, max atom move = 6.6919246e-06 3.90625e-07 Iterations, force evaluations = 4 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012602 | 0.012602 | 0.012602 | 0.0 | 71.27 Bond | 4.38e-06 | 4.38e-06 | 4.38e-06 | 0.0 | 0.02 Kspace | 2.2931e-05 | 2.2931e-05 | 2.2931e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 12.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.784e-06 | 2.784e-06 | 2.784e-06 | 0.0 | 0.02 Other | | 0.002886 | | | 16.32 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380468 estimated absolute RMS force accuracy = 1.7182385e-05 estimated relative force accuracy = 1.1932506e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 94 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 94 0.0047202153 -13.630039 -1109.0034 -1099.7041 2109.3485 1145.2103 -4.7609515e-10 -7.2401538e-11 -13.630039 -1109.0034 -1099.7041 2109.3485 1145.2103 -4.7609515e-10 -7.2401538e-11 95 0.0047218775 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 6.8739222e-10 -3.0172125e-09 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 6.8739222e-10 -3.0172125e-09 Loop time of 0.00198073 on 1 procs for 1 steps with 6 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300392975068 -13.6300392975068 -13.6300381774402 Force two-norm initial, final = 0.0094648908 0.0094739011 Force max component initial, final = 0.0047202153 0.0047218775 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 | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 82.52 Bond | 6.11e-07 | 6.11e-07 | 6.11e-07 | 0.0 | 0.03 Kspace | 3.286e-06 | 3.286e-06 | 3.286e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029956 | 0.00029956 | 0.00029956 | 0.0 | 15.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.271e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (0.0078385433 0.0068222573 0.0064503675) to (3.4813431 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078385433 0.006788146 0.0064503675) to (3.4813431 3.0149318 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078385433 0.006788146 0.0064181156) to (3.4813431 3.0149318 4.1866163) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078385433 0.006788146 0.0064181156) to (3.4813431 3.0149318 4.1866163) with tilt (-1.7423138 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078385433 0.006788146 0.0064181156) to (3.4813431 3.0149318 4.1866163) with tilt (-1.7423138 8.4685599e-17 1.1527024e-16) triclinic box = (0.0078385433 0.006788146 0.0064181156) to (3.4813431 3.0149318 4.1866163) with tilt (-1.7423138 8.4685599e-17 1.1469389e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385581 estimated absolute RMS force accuracy = 1.7220398e-05 estimated relative force accuracy = 1.1958904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0054386562 -13.629046 27114.275 27120.708 33090.294 1150.2669 -2.6807258e-09 -2.9799389e-09 -13.629046 27114.275 27120.708 33090.294 1150.2669 -2.6807258e-09 -2.9799389e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078405128 0.006788146 0.0064181156) to (3.4822179 3.0149318 4.1866163) with tilt (-1.7423138 8.4685599e-17 1.1469389e-16) triclinic box = (0.0078405128 0.0067898516 0.0064181156) to (3.4822179 3.0156894 4.1866163) with tilt (-1.7423138 8.4685599e-17 1.1469389e-16) triclinic box = (0.0078405128 0.0067898516 0.0064197282) to (3.4822179 3.0156894 4.1876682) with tilt (-1.7423138 8.4685599e-17 1.1469389e-16) triclinic box = (0.0078405128 0.0067898516 0.0064197282) to (3.4822179 3.0156894 4.1876682) with tilt (-1.7427516 8.4685599e-17 1.1469389e-16) triclinic box = (0.0078405128 0.0067898516 0.0064197282) to (3.4822179 3.0156894 4.1876682) with tilt (-1.7427516 8.4706877e-17 1.1469389e-16) triclinic box = (0.0078405128 0.0067898516 0.0064197282) to (3.4822179 3.0156894 4.1876682) with tilt (-1.7427516 8.4706877e-17 1.1472271e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385324 estimated absolute RMS force accuracy = 1.7218477e-05 estimated relative force accuracy = 1.195757e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0054018776 -13.629142 25661.554 25668.163 31493.642 1150.0831 1.5102079e-09 -1.7092196e-10 -13.629142 25661.554 25668.163 31493.642 1150.0831 1.5102079e-09 -1.7092196e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078424823 0.0067898516 0.0064197282) to (3.4830926 3.0156894 4.1876682) with tilt (-1.7427516 8.4706877e-17 1.1472271e-16) triclinic box = (0.0078424823 0.0067915571 0.0064197282) to (3.4830926 3.0164469 4.1876682) with tilt (-1.7427516 8.4706877e-17 1.1472271e-16) triclinic box = (0.0078424823 0.0067915571 0.0064213408) to (3.4830926 3.0164469 4.1887201) with tilt (-1.7427516 8.4706877e-17 1.1472271e-16) triclinic box = (0.0078424823 0.0067915571 0.0064213408) to (3.4830926 3.0164469 4.1887201) with tilt (-1.7431893 8.4706877e-17 1.1472271e-16) triclinic box = (0.0078424823 0.0067915571 0.0064213408) to (3.4830926 3.0164469 4.1887201) with tilt (-1.7431893 8.4728155e-17 1.1472271e-16) triclinic box = (0.0078424823 0.0067915571 0.0064213408) to (3.4830926 3.0164469 4.1887201) with tilt (-1.7431893 8.4728155e-17 1.1475153e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385068 estimated absolute RMS force accuracy = 1.7216557e-05 estimated relative force accuracy = 1.1956237e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0053678464 -13.629229 24213.693 24220.43 29904.076 1149.7037 1.0880711e-09 -4.0930037e-09 -13.629229 24213.693 24220.43 29904.076 1149.7037 1.0880711e-09 -4.0930037e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078444518 0.0067915571 0.0064213408) to (3.4839673 3.0164469 4.1887201) with tilt (-1.7431893 8.4728155e-17 1.1475153e-16) triclinic box = (0.0078444518 0.0067932627 0.0064213408) to (3.4839673 3.0172044 4.1887201) with tilt (-1.7431893 8.4728155e-17 1.1475153e-16) triclinic box = (0.0078444518 0.0067932627 0.0064229534) to (3.4839673 3.0172044 4.189772) with tilt (-1.7431893 8.4728155e-17 1.1475153e-16) triclinic box = (0.0078444518 0.0067932627 0.0064229534) to (3.4839673 3.0172044 4.189772) with tilt (-1.7436271 8.4728155e-17 1.1475153e-16) triclinic box = (0.0078444518 0.0067932627 0.0064229534) to (3.4839673 3.0172044 4.189772) with tilt (-1.7436271 8.4749433e-17 1.1475153e-16) triclinic box = (0.0078444518 0.0067932627 0.0064229534) to (3.4839673 3.0172044 4.189772) with tilt (-1.7436271 8.4749433e-17 1.1478035e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384812 estimated absolute RMS force accuracy = 1.721464e-05 estimated relative force accuracy = 1.1954906e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0053286974 -13.629319 22768.253 22776.019 28318.3 1149.5956 7.7005716e-11 -2.3486333e-09 -13.629319 22768.253 22776.019 28318.3 1149.5956 7.7005716e-11 -2.3486333e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078464213 0.0067932627 0.0064229534) to (3.484842 3.0172044 4.189772) with tilt (-1.7436271 8.4749433e-17 1.1478035e-16) triclinic box = (0.0078464213 0.0067949683 0.0064229534) to (3.484842 3.0179619 4.189772) with tilt (-1.7436271 8.4749433e-17 1.1478035e-16) triclinic box = (0.0078464213 0.0067949683 0.006424566) to (3.484842 3.0179619 4.1908239) with tilt (-1.7436271 8.4749433e-17 1.1478035e-16) triclinic box = (0.0078464213 0.0067949683 0.006424566) to (3.484842 3.0179619 4.1908239) with tilt (-1.7440649 8.4749433e-17 1.1478035e-16) triclinic box = (0.0078464213 0.0067949683 0.006424566) to (3.484842 3.0179619 4.1908239) with tilt (-1.7440649 8.477071e-17 1.1478035e-16) triclinic box = (0.0078464213 0.0067949683 0.006424566) to (3.484842 3.0179619 4.1908239) with tilt (-1.7440649 8.477071e-17 1.1480916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384556 estimated absolute RMS force accuracy = 1.7212725e-05 estimated relative force accuracy = 1.1953576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0052915771 -13.629412 21328.974 21335.879 26735.631 1149.6797 3.5580038e-10 3.2273855e-10 -13.629412 21328.974 21335.879 26735.631 1149.6797 3.5580038e-10 3.2273855e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18340 ave 18340 max 18340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18340 Ave neighs/atom = 3056.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078483908 0.0067949683 0.006424566) to (3.4857167 3.0179619 4.1908239) with tilt (-1.7440649 8.477071e-17 1.1480916e-16) triclinic box = (0.0078483908 0.0067966738 0.006424566) to (3.4857167 3.0187194 4.1908239) with tilt (-1.7440649 8.477071e-17 1.1480916e-16) triclinic box = (0.0078483908 0.0067966738 0.0064261786) to (3.4857167 3.0187194 4.1918758) with tilt (-1.7440649 8.477071e-17 1.1480916e-16) triclinic box = (0.0078483908 0.0067966738 0.0064261786) to (3.4857167 3.0187194 4.1918758) with tilt (-1.7445026 8.477071e-17 1.1480916e-16) triclinic box = (0.0078483908 0.0067966738 0.0064261786) to (3.4857167 3.0187194 4.1918758) with tilt (-1.7445026 8.4791988e-17 1.1480916e-16) triclinic box = (0.0078483908 0.0067966738 0.0064261786) to (3.4857167 3.0187194 4.1918758) with tilt (-1.7445026 8.4791988e-17 1.1483798e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183843 estimated absolute RMS force accuracy = 1.7210812e-05 estimated relative force accuracy = 1.1952248e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0052573556 -13.629481 19895.104 19902.157 25160.448 1148.3242 1.0512972e-10 2.4187733e-09 -13.629481 19895.104 19902.157 25160.448 1148.3242 1.0512972e-10 2.4187733e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078503602 0.0067966738 0.0064261786) to (3.4865914 3.0187194 4.1918758) with tilt (-1.7445026 8.4791988e-17 1.1483798e-16) triclinic box = (0.0078503602 0.0067983794 0.0064261786) to (3.4865914 3.019477 4.1918758) with tilt (-1.7445026 8.4791988e-17 1.1483798e-16) triclinic box = (0.0078503602 0.0067983794 0.0064277912) to (3.4865914 3.019477 4.1929277) with tilt (-1.7445026 8.4791988e-17 1.1483798e-16) triclinic box = (0.0078503602 0.0067983794 0.0064277912) to (3.4865914 3.019477 4.1929277) with tilt (-1.7449404 8.4791988e-17 1.1483798e-16) triclinic box = (0.0078503602 0.0067983794 0.0064277912) to (3.4865914 3.019477 4.1929277) with tilt (-1.7449404 8.4813266e-17 1.1483798e-16) triclinic box = (0.0078503602 0.0067983794 0.0064277912) to (3.4865914 3.019477 4.1929277) with tilt (-1.7449404 8.4813266e-17 1.148668e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384044 estimated absolute RMS force accuracy = 1.7208902e-05 estimated relative force accuracy = 1.1950921e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0052248762 -13.629539 18464.659 18472.448 23592.239 1148.414 2.0458239e-10 -6.1220728e-10 -13.629539 18464.659 18472.448 23592.239 1148.414 2.0458239e-10 -6.1220728e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078523297 0.0067983794 0.0064277912) to (3.4874661 3.019477 4.1929277) with tilt (-1.7449404 8.4813266e-17 1.148668e-16) triclinic box = (0.0078523297 0.006800085 0.0064277912) to (3.4874661 3.0202345 4.1929277) with tilt (-1.7449404 8.4813266e-17 1.148668e-16) triclinic box = (0.0078523297 0.006800085 0.0064294038) to (3.4874661 3.0202345 4.1939796) with tilt (-1.7449404 8.4813266e-17 1.148668e-16) triclinic box = (0.0078523297 0.006800085 0.0064294038) to (3.4874661 3.0202345 4.1939796) with tilt (-1.7453782 8.4813266e-17 1.148668e-16) triclinic box = (0.0078523297 0.006800085 0.0064294038) to (3.4874661 3.0202345 4.1939796) with tilt (-1.7453782 8.4834544e-17 1.148668e-16) triclinic box = (0.0078523297 0.006800085 0.0064294038) to (3.4874661 3.0202345 4.1939796) with tilt (-1.7453782 8.4834544e-17 1.1489562e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383788 estimated absolute RMS force accuracy = 1.7206994e-05 estimated relative force accuracy = 1.1949596e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0051861017 -13.629631 17036.29 17043.32 22021.5 1148.8375 8.0557269e-10 1.2423777e-09 -13.629631 17036.29 17043.32 22021.5 1148.8375 8.0557269e-10 1.2423777e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078542992 0.006800085 0.0064294038) to (3.4883408 3.0202345 4.1939796) with tilt (-1.7453782 8.4834544e-17 1.1489562e-16) triclinic box = (0.0078542992 0.0068017905 0.0064294038) to (3.4883408 3.020992 4.1939796) with tilt (-1.7453782 8.4834544e-17 1.1489562e-16) triclinic box = (0.0078542992 0.0068017905 0.0064310164) to (3.4883408 3.020992 4.1950316) with tilt (-1.7453782 8.4834544e-17 1.1489562e-16) triclinic box = (0.0078542992 0.0068017905 0.0064310164) to (3.4883408 3.020992 4.1950316) with tilt (-1.745816 8.4834544e-17 1.1489562e-16) triclinic box = (0.0078542992 0.0068017905 0.0064310164) to (3.4883408 3.020992 4.1950316) with tilt (-1.745816 8.4855821e-17 1.1489562e-16) triclinic box = (0.0078542992 0.0068017905 0.0064310164) to (3.4883408 3.020992 4.1950316) with tilt (-1.745816 8.4855821e-17 1.1492443e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383533 estimated absolute RMS force accuracy = 1.7205087e-05 estimated relative force accuracy = 1.1948272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0051489193 -13.629687 15616.301 15622.962 20463.003 1147.4757 6.6476736e-11 1.3450588e-09 -13.629687 15616.301 15622.962 20463.003 1147.4757 6.6476736e-11 1.3450588e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078562687 0.0068017905 0.0064310164) to (3.4892155 3.020992 4.1950316) with tilt (-1.745816 8.4855821e-17 1.1492443e-16) triclinic box = (0.0078562687 0.0068034961 0.0064310164) to (3.4892155 3.0217495 4.1950316) with tilt (-1.745816 8.4855821e-17 1.1492443e-16) triclinic box = (0.0078562687 0.0068034961 0.0064326289) to (3.4892155 3.0217495 4.1960835) with tilt (-1.745816 8.4855821e-17 1.1492443e-16) triclinic box = (0.0078562687 0.0068034961 0.0064326289) to (3.4892155 3.0217495 4.1960835) with tilt (-1.7462537 8.4855821e-17 1.1492443e-16) triclinic box = (0.0078562687 0.0068034961 0.0064326289) to (3.4892155 3.0217495 4.1960835) with tilt (-1.7462537 8.4877099e-17 1.1492443e-16) triclinic box = (0.0078562687 0.0068034961 0.0064326289) to (3.4892155 3.0217495 4.1960835) with tilt (-1.7462537 8.4877099e-17 1.1495325e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383277 estimated absolute RMS force accuracy = 1.7203183e-05 estimated relative force accuracy = 1.194695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0051132913 -13.629725 14200.035 14206.962 18909.783 1146.9966 -7.9353007e-10 -2.7548069e-09 -13.629725 14200.035 14206.962 18909.783 1146.9966 -7.9353007e-10 -2.7548069e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078582382 0.0068034961 0.0064326289) to (3.4900902 3.0217495 4.1960835) with tilt (-1.7462537 8.4877099e-17 1.1495325e-16) triclinic box = (0.0078582382 0.0068052017 0.0064326289) to (3.4900902 3.022507 4.1960835) with tilt (-1.7462537 8.4877099e-17 1.1495325e-16) triclinic box = (0.0078582382 0.0068052017 0.0064342415) to (3.4900902 3.022507 4.1971354) with tilt (-1.7462537 8.4877099e-17 1.1495325e-16) triclinic box = (0.0078582382 0.0068052017 0.0064342415) to (3.4900902 3.022507 4.1971354) with tilt (-1.7466915 8.4877099e-17 1.1495325e-16) triclinic box = (0.0078582382 0.0068052017 0.0064342415) to (3.4900902 3.022507 4.1971354) with tilt (-1.7466915 8.4898377e-17 1.1495325e-16) triclinic box = (0.0078582382 0.0068052017 0.0064342415) to (3.4900902 3.022507 4.1971354) with tilt (-1.7466915 8.4898377e-17 1.1498207e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383021 estimated absolute RMS force accuracy = 1.7201281e-05 estimated relative force accuracy = 1.1945629e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0050791438 -13.629793 12784.439 12792.326 17355.19 1148.3538 1.2120151e-09 2.3858869e-09 -13.629793 12784.439 12792.326 17355.19 1148.3538 1.2120151e-09 2.3858869e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078602077 0.0068052017 0.0064342415) to (3.4909649 3.022507 4.1971354) with tilt (-1.7466915 8.4898377e-17 1.1498207e-16) triclinic box = (0.0078602077 0.0068069072 0.0064342415) to (3.4909649 3.0232646 4.1971354) with tilt (-1.7466915 8.4898377e-17 1.1498207e-16) triclinic box = (0.0078602077 0.0068069072 0.0064358541) to (3.4909649 3.0232646 4.1981873) with tilt (-1.7466915 8.4898377e-17 1.1498207e-16) triclinic box = (0.0078602077 0.0068069072 0.0064358541) to (3.4909649 3.0232646 4.1981873) with tilt (-1.7471293 8.4898377e-17 1.1498207e-16) triclinic box = (0.0078602077 0.0068069072 0.0064358541) to (3.4909649 3.0232646 4.1981873) with tilt (-1.7471293 8.4919655e-17 1.1498207e-16) triclinic box = (0.0078602077 0.0068069072 0.0064358541) to (3.4909649 3.0232646 4.1981873) with tilt (-1.7471293 8.4919655e-17 1.1501089e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382766 estimated absolute RMS force accuracy = 1.7199382e-05 estimated relative force accuracy = 1.194431e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.005041462 -13.629841 11377.384 11384.318 15809.687 1146.3852 -6.0422978e-10 2.1786788e-09 -13.629841 11377.384 11384.318 15809.687 1146.3852 -6.0422978e-10 2.1786788e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078621771 0.0068069072 0.0064358541) to (3.4918397 3.0232646 4.1981873) with tilt (-1.7471293 8.4919655e-17 1.1501089e-16) triclinic box = (0.0078621771 0.0068086128 0.0064358541) to (3.4918397 3.0240221 4.1981873) with tilt (-1.7471293 8.4919655e-17 1.1501089e-16) triclinic box = (0.0078621771 0.0068086128 0.0064374667) to (3.4918397 3.0240221 4.1992392) with tilt (-1.7471293 8.4919655e-17 1.1501089e-16) triclinic box = (0.0078621771 0.0068086128 0.0064374667) to (3.4918397 3.0240221 4.1992392) with tilt (-1.747567 8.4919655e-17 1.1501089e-16) triclinic box = (0.0078621771 0.0068086128 0.0064374667) to (3.4918397 3.0240221 4.1992392) with tilt (-1.747567 8.4940933e-17 1.1501089e-16) triclinic box = (0.0078621771 0.0068086128 0.0064374667) to (3.4918397 3.0240221 4.1992392) with tilt (-1.747567 8.4940933e-17 1.150397e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838251 estimated absolute RMS force accuracy = 1.7197484e-05 estimated relative force accuracy = 1.1942992e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.005004644 -13.629869 9974.1027 9981.3639 14271.239 1146.9723 2.8945581e-10 -5.0098101e-10 -13.629869 9974.1027 9981.3639 14271.239 1146.9723 2.8945581e-10 -5.0098101e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078641466 0.0068086128 0.0064374667) to (3.4927144 3.0240221 4.1992392) with tilt (-1.747567 8.4940933e-17 1.150397e-16) triclinic box = (0.0078641466 0.0068103184 0.0064374667) to (3.4927144 3.0247796 4.1992392) with tilt (-1.747567 8.4940933e-17 1.150397e-16) triclinic box = (0.0078641466 0.0068103184 0.0064390793) to (3.4927144 3.0247796 4.2002911) with tilt (-1.747567 8.4940933e-17 1.150397e-16) triclinic box = (0.0078641466 0.0068103184 0.0064390793) to (3.4927144 3.0247796 4.2002911) with tilt (-1.7480048 8.4940933e-17 1.150397e-16) triclinic box = (0.0078641466 0.0068103184 0.0064390793) to (3.4927144 3.0247796 4.2002911) with tilt (-1.7480048 8.496221e-17 1.150397e-16) triclinic box = (0.0078641466 0.0068103184 0.0064390793) to (3.4927144 3.0247796 4.2002911) with tilt (-1.7480048 8.496221e-17 1.1506852e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382255 estimated absolute RMS force accuracy = 1.7195589e-05 estimated relative force accuracy = 1.1941676e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0049702983 -13.629916 8572.3496 8579.804 12730.785 1145.7815 1.2170164e-09 1.9606754e-09 -13.629916 8572.3496 8579.804 12730.785 1145.7815 1.2170164e-09 1.9606754e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078661161 0.0068103184 0.0064390793) to (3.4935891 3.0247796 4.2002911) with tilt (-1.7480048 8.496221e-17 1.1506852e-16) triclinic box = (0.0078661161 0.0068120239 0.0064390793) to (3.4935891 3.0255371 4.2002911) with tilt (-1.7480048 8.496221e-17 1.1506852e-16) triclinic box = (0.0078661161 0.0068120239 0.0064406919) to (3.4935891 3.0255371 4.201343) with tilt (-1.7480048 8.496221e-17 1.1506852e-16) triclinic box = (0.0078661161 0.0068120239 0.0064406919) to (3.4935891 3.0255371 4.201343) with tilt (-1.7484426 8.496221e-17 1.1506852e-16) triclinic box = (0.0078661161 0.0068120239 0.0064406919) to (3.4935891 3.0255371 4.201343) with tilt (-1.7484426 8.4983488e-17 1.1506852e-16) triclinic box = (0.0078661161 0.0068120239 0.0064406919) to (3.4935891 3.0255371 4.201343) with tilt (-1.7484426 8.4983488e-17 1.1509734e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381999 estimated absolute RMS force accuracy = 1.7193696e-05 estimated relative force accuracy = 1.1940361e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0049407501 -13.629948 7177.2258 7184.7524 11200.001 1146.4076 2.1026048e-09 5.6106568e-10 -13.629948 7177.2258 7184.7524 11200.001 1146.4076 2.1026048e-09 5.6106568e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078680856 0.0068120239 0.0064406919) to (3.4944638 3.0255371 4.201343) with tilt (-1.7484426 8.4983488e-17 1.1509734e-16) triclinic box = (0.0078680856 0.0068137295 0.0064406919) to (3.4944638 3.0262946 4.201343) with tilt (-1.7484426 8.4983488e-17 1.1509734e-16) triclinic box = (0.0078680856 0.0068137295 0.0064423045) to (3.4944638 3.0262946 4.202395) with tilt (-1.7484426 8.4983488e-17 1.1509734e-16) triclinic box = (0.0078680856 0.0068137295 0.0064423045) to (3.4944638 3.0262946 4.202395) with tilt (-1.7488803 8.4983488e-17 1.1509734e-16) triclinic box = (0.0078680856 0.0068137295 0.0064423045) to (3.4944638 3.0262946 4.202395) with tilt (-1.7488803 8.5004766e-17 1.1509734e-16) triclinic box = (0.0078680856 0.0068137295 0.0064423045) to (3.4944638 3.0262946 4.202395) with tilt (-1.7488803 8.5004766e-17 1.1512616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381744 estimated absolute RMS force accuracy = 1.7191806e-05 estimated relative force accuracy = 1.1939048e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0048955866 -13.629974 5787.1212 5793.9693 9674.0471 1146.6397 -1.2990033e-10 2.0461731e-09 -13.629974 5787.1212 5793.9693 9674.0471 1146.6397 -1.2990033e-10 2.0461731e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078700551 0.0068137295 0.0064423045) to (3.4953385 3.0262946 4.202395) with tilt (-1.7488803 8.5004766e-17 1.1512616e-16) triclinic box = (0.0078700551 0.0068154351 0.0064423045) to (3.4953385 3.0270522 4.202395) with tilt (-1.7488803 8.5004766e-17 1.1512616e-16) triclinic box = (0.0078700551 0.0068154351 0.0064439171) to (3.4953385 3.0270522 4.2034469) with tilt (-1.7488803 8.5004766e-17 1.1512616e-16) triclinic box = (0.0078700551 0.0068154351 0.0064439171) to (3.4953385 3.0270522 4.2034469) with tilt (-1.7493181 8.5004766e-17 1.1512616e-16) triclinic box = (0.0078700551 0.0068154351 0.0064439171) to (3.4953385 3.0270522 4.2034469) with tilt (-1.7493181 8.5026044e-17 1.1512616e-16) triclinic box = (0.0078700551 0.0068154351 0.0064439171) to (3.4953385 3.0270522 4.2034469) with tilt (-1.7493181 8.5026044e-17 1.1515497e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189917e-05 estimated relative force accuracy = 1.1937737e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0048625903 -13.629999 4400.2523 4406.9434 8149.4658 1144.7402 1.1635734e-09 4.7497381e-09 -13.629999 4400.2523 4406.9434 8149.4658 1144.7402 1.1635734e-09 4.7497381e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078720246 0.0068154351 0.0064439171) to (3.4962132 3.0270522 4.2034469) with tilt (-1.7493181 8.5026044e-17 1.1515497e-16) triclinic box = (0.0078720246 0.0068171406 0.0064439171) to (3.4962132 3.0278097 4.2034469) with tilt (-1.7493181 8.5026044e-17 1.1515497e-16) triclinic box = (0.0078720246 0.0068171406 0.0064455297) to (3.4962132 3.0278097 4.2044988) with tilt (-1.7493181 8.5026044e-17 1.1515497e-16) triclinic box = (0.0078720246 0.0068171406 0.0064455297) to (3.4962132 3.0278097 4.2044988) with tilt (-1.7497559 8.5026044e-17 1.1515497e-16) triclinic box = (0.0078720246 0.0068171406 0.0064455297) to (3.4962132 3.0278097 4.2044988) with tilt (-1.7497559 8.5047322e-17 1.1515497e-16) triclinic box = (0.0078720246 0.0068171406 0.0064455297) to (3.4962132 3.0278097 4.2044988) with tilt (-1.7497559 8.5047322e-17 1.1518379e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381233 estimated absolute RMS force accuracy = 1.7188031e-05 estimated relative force accuracy = 1.1936427e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0048286675 -13.630016 3015.8452 3022.7957 6632.8709 1145.8884 -6.1207642e-10 4.4075771e-10 -13.630016 3015.8452 3022.7957 6632.8709 1145.8884 -6.1207642e-10 4.4075771e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007873994 0.0068171406 0.0064455297) to (3.4970879 3.0278097 4.2044988) with tilt (-1.7497559 8.5047322e-17 1.1518379e-16) triclinic box = (0.007873994 0.0068188462 0.0064455297) to (3.4970879 3.0285672 4.2044988) with tilt (-1.7497559 8.5047322e-17 1.1518379e-16) triclinic box = (0.007873994 0.0068188462 0.0064471423) to (3.4970879 3.0285672 4.2055507) with tilt (-1.7497559 8.5047322e-17 1.1518379e-16) triclinic box = (0.007873994 0.0068188462 0.0064471423) to (3.4970879 3.0285672 4.2055507) with tilt (-1.7501936 8.5047322e-17 1.1518379e-16) triclinic box = (0.007873994 0.0068188462 0.0064471423) to (3.4970879 3.0285672 4.2055507) with tilt (-1.7501936 8.5068599e-17 1.1518379e-16) triclinic box = (0.007873994 0.0068188462 0.0064471423) to (3.4970879 3.0285672 4.2055507) with tilt (-1.7501936 8.5068599e-17 1.1521261e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380978 estimated absolute RMS force accuracy = 1.7186147e-05 estimated relative force accuracy = 1.1935118e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0047926917 -13.630023 1639.4781 1646.4337 5121.9519 1144.7487 1.2223076e-09 3.90712e-11 -13.630023 1639.4781 1646.4337 5121.9519 1144.7487 1.2223076e-09 3.90712e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078759635 0.0068188462 0.0064471423) to (3.4979626 3.0285672 4.2055507) with tilt (-1.7501936 8.5068599e-17 1.1521261e-16) triclinic box = (0.0078759635 0.0068205517 0.0064471423) to (3.4979626 3.0293247 4.2055507) with tilt (-1.7501936 8.5068599e-17 1.1521261e-16) triclinic box = (0.0078759635 0.0068205517 0.0064487549) to (3.4979626 3.0293247 4.2066026) with tilt (-1.7501936 8.5068599e-17 1.1521261e-16) triclinic box = (0.0078759635 0.0068205517 0.0064487549) to (3.4979626 3.0293247 4.2066026) with tilt (-1.7506314 8.5068599e-17 1.1521261e-16) triclinic box = (0.0078759635 0.0068205517 0.0064487549) to (3.4979626 3.0293247 4.2066026) with tilt (-1.7506314 8.5089877e-17 1.1521261e-16) triclinic box = (0.0078759635 0.0068205517 0.0064487549) to (3.4979626 3.0293247 4.2066026) with tilt (-1.7506314 8.5089877e-17 1.1524143e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380723 estimated absolute RMS force accuracy = 1.7184265e-05 estimated relative force accuracy = 1.1933811e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0047560326 -13.63004 264.49924 271.56847 3612.1795 1144.685 -9.2114372e-10 -5.3962406e-10 -13.63004 264.49924 271.56847 3612.1795 1144.685 -9.2114372e-10 -5.3962406e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007877933 0.0068205517 0.0064487549) to (3.4988373 3.0293247 4.2066026) with tilt (-1.7506314 8.5089877e-17 1.1524143e-16) triclinic box = (0.007877933 0.0068222573 0.0064487549) to (3.4988373 3.0300822 4.2066026) with tilt (-1.7506314 8.5089877e-17 1.1524143e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7506314 8.5089877e-17 1.1524143e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5089877e-17 1.1524143e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1524143e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380468 estimated absolute RMS force accuracy = 1.7182385e-05 estimated relative force accuracy = 1.1932506e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0047218775 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 4.1525325e-10 -2.6060675e-09 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 4.1525325e-10 -2.6060675e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078799025 0.0068222573 0.0064503675) to (3.499712 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078799025 0.0068239629 0.0064503675) to (3.499712 3.0308398 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078799025 0.0068239629 0.00645198) to (3.499712 3.0308398 4.2087064) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078799025 0.0068239629 0.00645198) to (3.499712 3.0308398 4.2087064) with tilt (-1.7515069 8.5111155e-17 1.1527024e-16) triclinic box = (0.0078799025 0.0068239629 0.00645198) to (3.499712 3.0308398 4.2087064) with tilt (-1.7515069 8.5132433e-17 1.1527024e-16) triclinic box = (0.0078799025 0.0068239629 0.00645198) to (3.499712 3.0308398 4.2087064) with tilt (-1.7515069 8.5132433e-17 1.1529906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380213 estimated absolute RMS force accuracy = 1.7180508e-05 estimated relative force accuracy = 1.1931202e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0046890168 -13.630024 -2472.3105 -2463.2808 613.42913 1145.508 8.4834718e-10 1.8364435e-09 -13.630024 -2472.3105 -2463.2808 613.42913 1145.508 8.4834718e-10 1.8364435e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.007881872 0.0068239629 0.00645198) to (3.5005868 3.0308398 4.2087064) with tilt (-1.7515069 8.5132433e-17 1.1529906e-16) triclinic box = (0.007881872 0.0068256684 0.00645198) to (3.5005868 3.0315973 4.2087064) with tilt (-1.7515069 8.5132433e-17 1.1529906e-16) triclinic box = (0.007881872 0.0068256684 0.0064535926) to (3.5005868 3.0315973 4.2097584) with tilt (-1.7515069 8.5132433e-17 1.1529906e-16) triclinic box = (0.007881872 0.0068256684 0.0064535926) to (3.5005868 3.0315973 4.2097584) with tilt (-1.7519447 8.5132433e-17 1.1529906e-16) triclinic box = (0.007881872 0.0068256684 0.0064535926) to (3.5005868 3.0315973 4.2097584) with tilt (-1.7519447 8.515371e-17 1.1529906e-16) triclinic box = (0.007881872 0.0068256684 0.0064535926) to (3.5005868 3.0315973 4.2097584) with tilt (-1.7519447 8.515371e-17 1.1532788e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379958 estimated absolute RMS force accuracy = 1.7178633e-05 estimated relative force accuracy = 1.19299e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0046520002 -13.630029 -3834.2973 -3828.1741 -883.00376 1145.5772 5.9948267e-10 2.313297e-09 -13.630029 -3834.2973 -3828.1741 -883.00376 1145.5772 5.9948267e-10 2.313297e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078838415 0.0068256684 0.0064535926) to (3.5014615 3.0315973 4.2097584) with tilt (-1.7519447 8.515371e-17 1.1532788e-16) triclinic box = (0.0078838415 0.006827374 0.0064535926) to (3.5014615 3.0323548 4.2097584) with tilt (-1.7519447 8.515371e-17 1.1532788e-16) triclinic box = (0.0078838415 0.006827374 0.0064552052) to (3.5014615 3.0323548 4.2108103) with tilt (-1.7519447 8.515371e-17 1.1532788e-16) triclinic box = (0.0078838415 0.006827374 0.0064552052) to (3.5014615 3.0323548 4.2108103) with tilt (-1.7523825 8.515371e-17 1.1532788e-16) triclinic box = (0.0078838415 0.006827374 0.0064552052) to (3.5014615 3.0323548 4.2108103) with tilt (-1.7523825 8.5174988e-17 1.1532788e-16) triclinic box = (0.0078838415 0.006827374 0.0064552052) to (3.5014615 3.0323548 4.2108103) with tilt (-1.7523825 8.5174988e-17 1.153567e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379703 estimated absolute RMS force accuracy = 1.717676e-05 estimated relative force accuracy = 1.19286e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0046140825 -13.630017 -5191.7095 -5186.8372 -2370.7425 1144.3721 -4.1832004e-10 1.3006132e-09 -13.630017 -5191.7095 -5186.8372 -2370.7425 1144.3721 -4.1832004e-10 1.3006132e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18226 ave 18226 max 18226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18226 Ave neighs/atom = 3037.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078858109 0.006827374 0.0064552052) to (3.5023362 3.0323548 4.2108103) with tilt (-1.7523825 8.5174988e-17 1.153567e-16) triclinic box = (0.0078858109 0.0068290796 0.0064552052) to (3.5023362 3.0331123 4.2108103) with tilt (-1.7523825 8.5174988e-17 1.153567e-16) triclinic box = (0.0078858109 0.0068290796 0.0064568178) to (3.5023362 3.0331123 4.2118622) with tilt (-1.7523825 8.5174988e-17 1.153567e-16) triclinic box = (0.0078858109 0.0068290796 0.0064568178) to (3.5023362 3.0331123 4.2118622) with tilt (-1.7528202 8.5174988e-17 1.153567e-16) triclinic box = (0.0078858109 0.0068290796 0.0064568178) to (3.5023362 3.0331123 4.2118622) with tilt (-1.7528202 8.5196266e-17 1.153567e-16) triclinic box = (0.0078858109 0.0068290796 0.0064568178) to (3.5023362 3.0331123 4.2118622) with tilt (-1.7528202 8.5196266e-17 1.1538551e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379448 estimated absolute RMS force accuracy = 1.7174889e-05 estimated relative force accuracy = 1.1927301e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0045788009 -13.629987 -6543.9369 -6539.8852 -3854.2421 1146.231 -7.3521516e-10 -3.7606521e-09 -13.629987 -6543.9369 -6539.8852 -3854.2421 1146.231 -7.3521516e-10 -3.7606521e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078877804 0.0068290796 0.0064568178) to (3.5032109 3.0331123 4.2118622) with tilt (-1.7528202 8.5196266e-17 1.1538551e-16) triclinic box = (0.0078877804 0.0068307851 0.0064568178) to (3.5032109 3.0338698 4.2118622) with tilt (-1.7528202 8.5196266e-17 1.1538551e-16) triclinic box = (0.0078877804 0.0068307851 0.0064584304) to (3.5032109 3.0338698 4.2129141) with tilt (-1.7528202 8.5196266e-17 1.1538551e-16) triclinic box = (0.0078877804 0.0068307851 0.0064584304) to (3.5032109 3.0338698 4.2129141) with tilt (-1.753258 8.5196266e-17 1.1538551e-16) triclinic box = (0.0078877804 0.0068307851 0.0064584304) to (3.5032109 3.0338698 4.2129141) with tilt (-1.753258 8.5217544e-17 1.1538551e-16) triclinic box = (0.0078877804 0.0068307851 0.0064584304) to (3.5032109 3.0338698 4.2129141) with tilt (-1.753258 8.5217544e-17 1.1541433e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379194 estimated absolute RMS force accuracy = 1.7173021e-05 estimated relative force accuracy = 1.1926003e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0045491734 -13.629974 -7896.0885 -7888.1951 -5335.0944 1143.7004 -2.9562741e-10 3.2200023e-09 -13.629974 -7896.0885 -7888.1951 -5335.0944 1143.7004 -2.9562741e-10 3.2200023e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078897499 0.0068307851 0.0064584304) to (3.5040856 3.0338698 4.2129141) with tilt (-1.753258 8.5217544e-17 1.1541433e-16) triclinic box = (0.0078897499 0.0068324907 0.0064584304) to (3.5040856 3.0346274 4.2129141) with tilt (-1.753258 8.5217544e-17 1.1541433e-16) triclinic box = (0.0078897499 0.0068324907 0.006460043) to (3.5040856 3.0346274 4.213966) with tilt (-1.753258 8.5217544e-17 1.1541433e-16) triclinic box = (0.0078897499 0.0068324907 0.006460043) to (3.5040856 3.0346274 4.213966) with tilt (-1.7536958 8.5217544e-17 1.1541433e-16) triclinic box = (0.0078897499 0.0068324907 0.006460043) to (3.5040856 3.0346274 4.213966) with tilt (-1.7536958 8.5238822e-17 1.1541433e-16) triclinic box = (0.0078897499 0.0068324907 0.006460043) to (3.5040856 3.0346274 4.213966) with tilt (-1.7536958 8.5238822e-17 1.1544315e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378939 estimated absolute RMS force accuracy = 1.7171155e-05 estimated relative force accuracy = 1.1924707e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0045098776 -13.629955 -9243.7805 -9236.7313 -6809.0143 1144.2167 5.6038989e-10 6.9319714e-11 -13.629955 -9243.7805 -9236.7313 -6809.0143 1144.2167 5.6038989e-10 6.9319714e-11 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078917194 0.0068324907 0.006460043) to (3.5049603 3.0346274 4.213966) with tilt (-1.7536958 8.5238822e-17 1.1544315e-16) triclinic box = (0.0078917194 0.0068341963 0.006460043) to (3.5049603 3.0353849 4.213966) with tilt (-1.7536958 8.5238822e-17 1.1544315e-16) triclinic box = (0.0078917194 0.0068341963 0.0064616556) to (3.5049603 3.0353849 4.2150179) with tilt (-1.7536958 8.5238822e-17 1.1544315e-16) triclinic box = (0.0078917194 0.0068341963 0.0064616556) to (3.5049603 3.0353849 4.2150179) with tilt (-1.7541335 8.5238822e-17 1.1544315e-16) triclinic box = (0.0078917194 0.0068341963 0.0064616556) to (3.5049603 3.0353849 4.2150179) with tilt (-1.7541335 8.5260099e-17 1.1544315e-16) triclinic box = (0.0078917194 0.0068341963 0.0064616556) to (3.5049603 3.0353849 4.2150179) with tilt (-1.7541335 8.5260099e-17 1.1547197e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378684 estimated absolute RMS force accuracy = 1.7169291e-05 estimated relative force accuracy = 1.1923413e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.004472875 -13.629917 -10582.657 -10577.238 -8279.0208 1144.8953 2.2919591e-09 -1.4860213e-09 -13.629917 -10582.657 -10577.238 -8279.0208 1144.8953 2.2919591e-09 -1.4860213e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078936889 0.0068341963 0.0064616556) to (3.505835 3.0353849 4.2150179) with tilt (-1.7541335 8.5260099e-17 1.1547197e-16) triclinic box = (0.0078936889 0.0068359018 0.0064616556) to (3.505835 3.0361424 4.2150179) with tilt (-1.7541335 8.5260099e-17 1.1547197e-16) triclinic box = (0.0078936889 0.0068359018 0.0064632682) to (3.505835 3.0361424 4.2160698) with tilt (-1.7541335 8.5260099e-17 1.1547197e-16) triclinic box = (0.0078936889 0.0068359018 0.0064632682) to (3.505835 3.0361424 4.2160698) with tilt (-1.7545713 8.5260099e-17 1.1547197e-16) triclinic box = (0.0078936889 0.0068359018 0.0064632682) to (3.505835 3.0361424 4.2160698) with tilt (-1.7545713 8.5281377e-17 1.1547197e-16) triclinic box = (0.0078936889 0.0068359018 0.0064632682) to (3.505835 3.0361424 4.2160698) with tilt (-1.7545713 8.5281377e-17 1.1550078e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837843 estimated absolute RMS force accuracy = 1.716743e-05 estimated relative force accuracy = 1.192212e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0044383218 -13.629873 -11918.307 -11909.943 -9743.8003 1142.9682 -2.4172988e-10 -7.1059296e-10 -13.629873 -11918.307 -11909.943 -9743.8003 1142.9682 -2.4172988e-10 -7.1059296e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078956584 0.0068359018 0.0064632682) to (3.5067097 3.0361424 4.2160698) with tilt (-1.7545713 8.5281377e-17 1.1550078e-16) triclinic box = (0.0078956584 0.0068376074 0.0064632682) to (3.5067097 3.0368999 4.2160698) with tilt (-1.7545713 8.5281377e-17 1.1550078e-16) triclinic box = (0.0078956584 0.0068376074 0.0064648808) to (3.5067097 3.0368999 4.2171217) with tilt (-1.7545713 8.5281377e-17 1.1550078e-16) triclinic box = (0.0078956584 0.0068376074 0.0064648808) to (3.5067097 3.0368999 4.2171217) with tilt (-1.7550091 8.5281377e-17 1.1550078e-16) triclinic box = (0.0078956584 0.0068376074 0.0064648808) to (3.5067097 3.0368999 4.2171217) with tilt (-1.7550091 8.5302655e-17 1.1550078e-16) triclinic box = (0.0078956584 0.0068376074 0.0064648808) to (3.5067097 3.0368999 4.2171217) with tilt (-1.7550091 8.5302655e-17 1.155296e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378175 estimated absolute RMS force accuracy = 1.7165571e-05 estimated relative force accuracy = 1.1920829e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0044124937 -13.62984 -13251.227 -13243.433 -11203.57 1143.3255 5.3414089e-10 2.9908855e-10 -13.62984 -13251.227 -13243.433 -11203.57 1143.3255 5.3414089e-10 2.9908855e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078976278 0.0068376074 0.0064648808) to (3.5075844 3.0368999 4.2171217) with tilt (-1.7550091 8.5302655e-17 1.155296e-16) triclinic box = (0.0078976278 0.006839313 0.0064648808) to (3.5075844 3.0376575 4.2171217) with tilt (-1.7550091 8.5302655e-17 1.155296e-16) triclinic box = (0.0078976278 0.006839313 0.0064664934) to (3.5075844 3.0376575 4.2181737) with tilt (-1.7550091 8.5302655e-17 1.155296e-16) triclinic box = (0.0078976278 0.006839313 0.0064664934) to (3.5075844 3.0376575 4.2181737) with tilt (-1.7554468 8.5302655e-17 1.155296e-16) triclinic box = (0.0078976278 0.006839313 0.0064664934) to (3.5075844 3.0376575 4.2181737) with tilt (-1.7554468 8.5323933e-17 1.155296e-16) triclinic box = (0.0078976278 0.006839313 0.0064664934) to (3.5075844 3.0376575 4.2181737) with tilt (-1.7554468 8.5323933e-17 1.1555842e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377921 estimated absolute RMS force accuracy = 1.7163714e-05 estimated relative force accuracy = 1.191954e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0043715609 -13.629802 -14581.098 -14574.478 -12660.837 1141.9154 5.6918694e-10 3.5850728e-09 -13.629802 -14581.098 -14574.478 -12660.837 1141.9154 5.6918694e-10 3.5850728e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18118 ave 18118 max 18118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18118 Ave neighs/atom = 3019.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078995973 0.006839313 0.0064664934) to (3.5084591 3.0376575 4.2181737) with tilt (-1.7554468 8.5323933e-17 1.1555842e-16) triclinic box = (0.0078995973 0.0068410185 0.0064664934) to (3.5084591 3.038415 4.2181737) with tilt (-1.7554468 8.5323933e-17 1.1555842e-16) triclinic box = (0.0078995973 0.0068410185 0.006468106) to (3.5084591 3.038415 4.2192256) with tilt (-1.7554468 8.5323933e-17 1.1555842e-16) triclinic box = (0.0078995973 0.0068410185 0.006468106) to (3.5084591 3.038415 4.2192256) with tilt (-1.7558846 8.5323933e-17 1.1555842e-16) triclinic box = (0.0078995973 0.0068410185 0.006468106) to (3.5084591 3.038415 4.2192256) with tilt (-1.7558846 8.5345211e-17 1.1555842e-16) triclinic box = (0.0078995973 0.0068410185 0.006468106) to (3.5084591 3.038415 4.2192256) with tilt (-1.7558846 8.5345211e-17 1.1558724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377666 estimated absolute RMS force accuracy = 1.716186e-05 estimated relative force accuracy = 1.1918252e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0043342823 -13.62974 -15902.349 -15895.934 -14111.635 1141.0897 -9.9042998e-10 -8.9319297e-10 -13.62974 -15902.349 -15895.934 -14111.635 1141.0897 -9.9042998e-10 -8.9319297e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079015668 0.0068410185 0.006468106) to (3.5093338 3.038415 4.2192256) with tilt (-1.7558846 8.5345211e-17 1.1558724e-16) triclinic box = (0.0079015668 0.0068427241 0.006468106) to (3.5093338 3.0391725 4.2192256) with tilt (-1.7558846 8.5345211e-17 1.1558724e-16) triclinic box = (0.0079015668 0.0068427241 0.0064697186) to (3.5093338 3.0391725 4.2202775) with tilt (-1.7558846 8.5345211e-17 1.1558724e-16) triclinic box = (0.0079015668 0.0068427241 0.0064697186) to (3.5093338 3.0391725 4.2202775) with tilt (-1.7563224 8.5345211e-17 1.1558724e-16) triclinic box = (0.0079015668 0.0068427241 0.0064697186) to (3.5093338 3.0391725 4.2202775) with tilt (-1.7563224 8.5366488e-17 1.1558724e-16) triclinic box = (0.0079015668 0.0068427241 0.0064697186) to (3.5093338 3.0391725 4.2202775) with tilt (-1.7563224 8.5366488e-17 1.1561605e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377412 estimated absolute RMS force accuracy = 1.7160008e-05 estimated relative force accuracy = 1.1916966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0043059219 -13.629682 -17223.451 -17217.006 -15556.489 1139.6228 6.4121447e-11 -5.3953386e-10 -13.629682 -17223.451 -17217.006 -15556.489 1139.6228 6.4121447e-11 -5.3953386e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079035363 0.0068427241 0.0064697186) to (3.5102086 3.0391725 4.2202775) with tilt (-1.7563224 8.5366488e-17 1.1561605e-16) triclinic box = (0.0079035363 0.0068444296 0.0064697186) to (3.5102086 3.03993 4.2202775) with tilt (-1.7563224 8.5366488e-17 1.1561605e-16) triclinic box = (0.0079035363 0.0068444296 0.0064713311) to (3.5102086 3.03993 4.2213294) with tilt (-1.7563224 8.5366488e-17 1.1561605e-16) triclinic box = (0.0079035363 0.0068444296 0.0064713311) to (3.5102086 3.03993 4.2213294) with tilt (-1.7567601 8.5366488e-17 1.1561605e-16) triclinic box = (0.0079035363 0.0068444296 0.0064713311) to (3.5102086 3.03993 4.2213294) with tilt (-1.7567601 8.5387766e-17 1.1561605e-16) triclinic box = (0.0079035363 0.0068444296 0.0064713311) to (3.5102086 3.03993 4.2213294) with tilt (-1.7567601 8.5387766e-17 1.1564487e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377158 estimated absolute RMS force accuracy = 1.7158158e-05 estimated relative force accuracy = 1.1915681e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0042733989 -13.629633 -18539.714 -18531.928 -17000.932 1139.8242 8.087428e-10 9.541703e-10 -13.629633 -18539.714 -18531.928 -17000.932 1139.8242 8.087428e-10 9.541703e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079055058 0.0068444296 0.0064713311) to (3.5110833 3.03993 4.2213294) with tilt (-1.7567601 8.5387766e-17 1.1564487e-16) triclinic box = (0.0079055058 0.0068461352 0.0064713311) to (3.5110833 3.0406875 4.2213294) with tilt (-1.7567601 8.5387766e-17 1.1564487e-16) triclinic box = (0.0079055058 0.0068461352 0.0064729437) to (3.5110833 3.0406875 4.2223813) with tilt (-1.7567601 8.5387766e-17 1.1564487e-16) triclinic box = (0.0079055058 0.0068461352 0.0064729437) to (3.5110833 3.0406875 4.2223813) with tilt (-1.7571979 8.5387766e-17 1.1564487e-16) triclinic box = (0.0079055058 0.0068461352 0.0064729437) to (3.5110833 3.0406875 4.2223813) with tilt (-1.7571979 8.5409044e-17 1.1564487e-16) triclinic box = (0.0079055058 0.0068461352 0.0064729437) to (3.5110833 3.0406875 4.2223813) with tilt (-1.7571979 8.5409044e-17 1.1567369e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.715631e-05 estimated relative force accuracy = 1.1914398e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0042305956 -13.629564 -19849.198 -19842.788 -18437.4 1139.4407 -2.1047282e-10 -1.134766e-09 -13.629564 -19849.198 -19842.788 -18437.4 1139.4407 -2.1047282e-10 -1.134766e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079074753 0.0068461352 0.0064729437) to (3.511958 3.0406875 4.2223813) with tilt (-1.7571979 8.5409044e-17 1.1567369e-16) triclinic box = (0.0079074753 0.0068478408 0.0064729437) to (3.511958 3.0414451 4.2223813) with tilt (-1.7571979 8.5409044e-17 1.1567369e-16) triclinic box = (0.0079074753 0.0068478408 0.0064745563) to (3.511958 3.0414451 4.2234332) with tilt (-1.7571979 8.5409044e-17 1.1567369e-16) triclinic box = (0.0079074753 0.0068478408 0.0064745563) to (3.511958 3.0414451 4.2234332) with tilt (-1.7576357 8.5409044e-17 1.1567369e-16) triclinic box = (0.0079074753 0.0068478408 0.0064745563) to (3.511958 3.0414451 4.2234332) with tilt (-1.7576357 8.5430322e-17 1.1567369e-16) triclinic box = (0.0079074753 0.0068478408 0.0064745563) to (3.511958 3.0414451 4.2234332) with tilt (-1.7576357 8.5430322e-17 1.1570251e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376649 estimated absolute RMS force accuracy = 1.7154465e-05 estimated relative force accuracy = 1.1913117e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0042024448 -13.629484 -21155.283 -21149.114 -19868.233 1138.9015 -1.1289445e-09 -2.6376643e-09 -13.629484 -21155.283 -21149.114 -19868.233 1138.9015 -1.1289445e-09 -2.6376643e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079094447 0.0068478408 0.0064745563) to (3.5128327 3.0414451 4.2234332) with tilt (-1.7576357 8.5430322e-17 1.1570251e-16) triclinic box = (0.0079094447 0.0068495463 0.0064745563) to (3.5128327 3.0422026 4.2234332) with tilt (-1.7576357 8.5430322e-17 1.1570251e-16) triclinic box = (0.0079094447 0.0068495463 0.0064761689) to (3.5128327 3.0422026 4.2244851) with tilt (-1.7576357 8.5430322e-17 1.1570251e-16) triclinic box = (0.0079094447 0.0068495463 0.0064761689) to (3.5128327 3.0422026 4.2244851) with tilt (-1.7580734 8.5430322e-17 1.1570251e-16) triclinic box = (0.0079094447 0.0068495463 0.0064761689) to (3.5128327 3.0422026 4.2244851) with tilt (-1.7580734 8.54516e-17 1.1570251e-16) triclinic box = (0.0079094447 0.0068495463 0.0064761689) to (3.5128327 3.0422026 4.2244851) with tilt (-1.7580734 8.54516e-17 1.1573133e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376395 estimated absolute RMS force accuracy = 1.7152622e-05 estimated relative force accuracy = 1.1911837e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0041693178 -13.629417 -22460.133 -22451.324 -21297.404 1138.6302 1.6781121e-09 -3.9504986e-09 -13.629417 -22460.133 -22451.324 -21297.404 1138.6302 1.6781121e-09 -3.9504986e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17994 ave 17994 max 17994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17994 Ave neighs/atom = 2999 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079114142 0.0068495463 0.0064761689) to (3.5137074 3.0422026 4.2244851) with tilt (-1.7580734 8.54516e-17 1.1573133e-16) triclinic box = (0.0079114142 0.0068512519 0.0064761689) to (3.5137074 3.0429601 4.2244851) with tilt (-1.7580734 8.54516e-17 1.1573133e-16) triclinic box = (0.0079114142 0.0068512519 0.0064777815) to (3.5137074 3.0429601 4.2255371) with tilt (-1.7580734 8.54516e-17 1.1573133e-16) triclinic box = (0.0079114142 0.0068512519 0.0064777815) to (3.5137074 3.0429601 4.2255371) with tilt (-1.7585112 8.54516e-17 1.1573133e-16) triclinic box = (0.0079114142 0.0068512519 0.0064777815) to (3.5137074 3.0429601 4.2255371) with tilt (-1.7585112 8.5472877e-17 1.1573133e-16) triclinic box = (0.0079114142 0.0068512519 0.0064777815) to (3.5137074 3.0429601 4.2255371) with tilt (-1.7585112 8.5472877e-17 1.1576014e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376141 estimated absolute RMS force accuracy = 1.7150782e-05 estimated relative force accuracy = 1.1910559e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0041343864 -13.629343 -23757.86 -23751.586 -22721.963 1138.7382 -4.4598314e-10 -1.1731871e-09 -13.629343 -23757.86 -23751.586 -22721.963 1138.7382 -4.4598314e-10 -1.1731871e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079133837 0.0068512519 0.0064777815) to (3.5145821 3.0429601 4.2255371) with tilt (-1.7585112 8.5472877e-17 1.1576014e-16) triclinic box = (0.0079133837 0.0068529575 0.0064777815) to (3.5145821 3.0437176 4.2255371) with tilt (-1.7585112 8.5472877e-17 1.1576014e-16) triclinic box = (0.0079133837 0.0068529575 0.0064793941) to (3.5145821 3.0437176 4.226589) with tilt (-1.7585112 8.5472877e-17 1.1576014e-16) triclinic box = (0.0079133837 0.0068529575 0.0064793941) to (3.5145821 3.0437176 4.226589) with tilt (-1.758949 8.5472877e-17 1.1576014e-16) triclinic box = (0.0079133837 0.0068529575 0.0064793941) to (3.5145821 3.0437176 4.226589) with tilt (-1.758949 8.5494155e-17 1.1576014e-16) triclinic box = (0.0079133837 0.0068529575 0.0064793941) to (3.5145821 3.0437176 4.226589) with tilt (-1.758949 8.5494155e-17 1.1578896e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375887 estimated absolute RMS force accuracy = 1.7148944e-05 estimated relative force accuracy = 1.1909282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0040965301 -13.629256 -25052.536 -25045.944 -24140.336 1138.5215 2.5803446e-11 -1.71866e-09 -13.629256 -25052.536 -25045.944 -24140.336 1138.5215 2.5803446e-11 -1.71866e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079153532 0.0068529575 0.0064793941) to (3.5154568 3.0437176 4.226589) with tilt (-1.758949 8.5494155e-17 1.1578896e-16) triclinic box = (0.0079153532 0.006854663 0.0064793941) to (3.5154568 3.0444751 4.226589) with tilt (-1.758949 8.5494155e-17 1.1578896e-16) triclinic box = (0.0079153532 0.006854663 0.0064810067) to (3.5154568 3.0444751 4.2276409) with tilt (-1.758949 8.5494155e-17 1.1578896e-16) triclinic box = (0.0079153532 0.006854663 0.0064810067) to (3.5154568 3.0444751 4.2276409) with tilt (-1.7593867 8.5494155e-17 1.1578896e-16) triclinic box = (0.0079153532 0.006854663 0.0064810067) to (3.5154568 3.0444751 4.2276409) with tilt (-1.7593867 8.5515433e-17 1.1578896e-16) triclinic box = (0.0079153532 0.006854663 0.0064810067) to (3.5154568 3.0444751 4.2276409) with tilt (-1.7593867 8.5515433e-17 1.1581778e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375633 estimated absolute RMS force accuracy = 1.7147108e-05 estimated relative force accuracy = 1.1908008e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0040663147 -13.629157 -26341.26 -26333.882 -25548.426 1136.6231 3.7292405e-10 -2.078755e-09 -13.629157 -26341.26 -26333.882 -25548.426 1136.6231 3.7292405e-10 -2.078755e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079173227 0.006854663 0.0064810067) to (3.5163315 3.0444751 4.2276409) with tilt (-1.7593867 8.5515433e-17 1.1581778e-16) triclinic box = (0.0079173227 0.0068563686 0.0064810067) to (3.5163315 3.0452327 4.2276409) with tilt (-1.7593867 8.5515433e-17 1.1581778e-16) triclinic box = (0.0079173227 0.0068563686 0.0064826193) to (3.5163315 3.0452327 4.2286928) with tilt (-1.7593867 8.5515433e-17 1.1581778e-16) triclinic box = (0.0079173227 0.0068563686 0.0064826193) to (3.5163315 3.0452327 4.2286928) with tilt (-1.7598245 8.5515433e-17 1.1581778e-16) triclinic box = (0.0079173227 0.0068563686 0.0064826193) to (3.5163315 3.0452327 4.2286928) with tilt (-1.7598245 8.5536711e-17 1.1581778e-16) triclinic box = (0.0079173227 0.0068563686 0.0064826193) to (3.5163315 3.0452327 4.2286928) with tilt (-1.7598245 8.5536711e-17 1.158466e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375379 estimated absolute RMS force accuracy = 1.7145275e-05 estimated relative force accuracy = 1.1906734e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 95 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0.0040332542 -13.629075 -27630.118 -27625.257 -26958.366 1139.5055 4.3685772e-10 -3.8432486e-09 -13.629075 -27630.118 -27625.257 -26958.366 1139.5055 4.3685772e-10 -3.8432486e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 32.997052542840073386 found at scale 1 at step number 0 Changing box ... triclinic box = (0.007877933 0.0068563686 0.0064826193) to (3.4988373 3.0452327 4.2286928) with tilt (-1.7598245 8.5536711e-17 1.158466e-16) triclinic box = (0.007877933 0.0068222573 0.0064826193) to (3.4988373 3.0300822 4.2286928) with tilt (-1.7598245 8.5536711e-17 1.158466e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7598245 8.5536711e-17 1.158466e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5536711e-17 1.158466e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.158466e-16) triclinic box = (0.007877933 0.0068222573 0.0064503675) to (3.4988373 3.0300822 4.2076545) with tilt (-1.7510692 8.5111155e-17 1.1527024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380468 estimated absolute RMS force accuracy = 1.7182385e-05 estimated relative force accuracy = 1.1932506e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 95 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 95 0 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 1.2078774e-09 -1.6170319e-09 -13.630038 -1108.8152 -1099.7698 2109.5939 1145.2577 1.2078774e-09 -1.6170319e-09 98 0 -13.63004 -1062.9225 -1054.4208 2003.8423 1121.0452 -7.9189244e-10 -9.6386559e-10 -13.63004 -1062.9225 -1054.4208 2003.8423 1121.0452 -7.9189244e-10 -9.6386559e-10 Loop time of 0.0136058 on 1 procs for 3 steps with 6 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300381774208 -13.6300396122656 -13.6300396122656 Force two-norm initial, final = 0.081338216 0.077944521 Force max component initial, final = 0.058382486 0.055452569 Final line search alpha, max atom move = 7.0443084e-06 3.90625e-07 Iterations, force evaluations = 3 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097157 | 0.0097157 | 0.0097157 | 0.0 | 71.41 Bond | 3.468e-06 | 3.468e-06 | 3.468e-06 | 0.0 | 0.03 Kspace | 1.8012e-05 | 1.8012e-05 | 1.8012e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016798 | 0.0016798 | 0.0016798 | 0.0 | 12.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.126e-06 | 2.126e-06 | 2.126e-06 | 0.0 | 0.02 Other | | 0.002187 | | | 16.07 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 98 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 98 0.0045125113 -13.63004 -1062.9228 -1054.4208 2003.8423 1121.0452 -7.769552e-10 4.0553884e-10 -13.63004 -1062.9228 -1054.4208 2003.8423 1121.0452 -7.769552e-10 4.0553884e-10 99 0.0045127096 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -7.3549333e-10 -5.5811845e-10 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -7.3549333e-10 -5.5811845e-10 Loop time of 0.00198048 on 1 procs for 1 steps with 6 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300396122407 -13.6300396122407 -13.6300382862532 Force two-norm initial, final = 0.0090931192 0.0090998457 Force max component initial, final = 0.0045125113 0.0045127096 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 | 0.001633 | 0.001633 | 0.001633 | 0.0 | 82.45 Bond | 6.52e-07 | 6.52e-07 | 6.52e-07 | 0.0 | 0.03 Kspace | 3.256e-06 | 3.256e-06 | 3.256e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 15.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.247e-05 | | | 2.14 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0052114414 -13.629047 27164.627 27171.176 32974.173 1125.1872 4.3735138e-10 3.7431866e-10 -13.629047 27164.627 27171.176 32974.173 1125.1872 4.3735138e-10 3.7431866e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0051764386 -13.629144 25712.052 25717.998 31378.056 1124.7345 9.5416133e-10 4.4479115e-10 -13.629144 25712.052 25717.998 31378.056 1124.7345 9.5416133e-10 4.4479115e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0051438251 -13.629232 24263.361 24270.022 29789.226 1124.662 -3.4316336e-10 -1.5426321e-09 -13.629232 24263.361 24270.022 29789.226 1124.662 -3.4316336e-10 -1.5426321e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0051058802 -13.629322 22818.011 22825.134 28203.732 1124.6225 1.229432e-09 1.8115794e-10 -13.629322 22818.011 22825.134 28203.732 1124.6225 1.229432e-09 1.8115794e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0050708593 -13.629413 21378.929 21385.235 26621.267 1124.6419 -1.0284783e-09 -1.9188923e-09 -13.629413 21378.929 21385.235 26621.267 1124.6419 -1.0284783e-09 -1.9188923e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0050372816 -13.629482 19944.195 19950.619 25047.911 1123.3358 -3.8266737e-10 -1.5947363e-09 -13.629482 19944.195 19950.619 25047.911 1123.3358 -3.8266737e-10 -1.5947363e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0050057581 -13.62954 18513.943 18521.004 23479.061 1123.6442 -9.7201709e-10 -1.5658079e-09 -13.62954 18513.943 18521.004 23479.061 1123.6442 -9.7201709e-10 -1.5658079e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0049660583 -13.629634 17084.866 17091.772 21909.301 1124.0078 -3.6349179e-10 6.1316233e-09 -13.629634 17084.866 17091.772 21909.301 1124.0078 -3.6349179e-10 6.1316233e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0049307772 -13.629688 15664.747 15670.956 20351.847 1122.694 5.911488e-10 1.7630927e-09 -13.629688 15664.747 15670.956 20351.847 1122.694 5.911488e-10 1.7630927e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0048955167 -13.629726 14248.853 14254.711 18798.094 1122.0195 7.3629921e-11 3.1697902e-10 -13.629726 14248.853 14254.711 18798.094 1122.0195 7.3629921e-11 3.1697902e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0048651958 -13.629794 12832.401 12840.522 17244.34 1123.5693 -5.7140315e-10 -1.221228e-09 -13.629794 12832.401 12840.522 17244.34 1123.5693 -5.7140315e-10 -1.221228e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0048242867 -13.629841 11425.145 11432.416 15699.905 1121.6529 9.2904466e-10 1.3225155e-09 -13.629841 11425.145 11432.416 15699.905 1121.6529 9.2904466e-10 1.3225155e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0047878569 -13.629872 10021.807 10027.606 14161.275 1122.4437 -1.5999609e-10 2.5347849e-09 -13.629872 10021.807 10027.606 14161.275 1122.4437 -1.5999609e-10 2.5347849e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0047554804 -13.629915 8620.3612 8627.3086 12621.074 1121.3404 2.2759427e-10 -7.2754794e-10 -13.629915 8620.3612 8627.3086 12621.074 1121.3404 2.2759427e-10 -7.2754794e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.004727659 -13.629949 7224.5836 7231.022 11091.702 1121.967 -1.7730616e-09 1.2222068e-09 -13.629949 7224.5836 7231.022 11091.702 1121.967 -1.7730616e-09 1.2222068e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0046838614 -13.629977 5834.031 5840.152 9565.1976 1122.1326 1.9231249e-10 7.2980072e-10 -13.629977 5834.031 5840.152 9565.1976 1122.1326 1.9231249e-10 7.2980072e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0046495781 -13.629999 4447.5542 4453.3557 8041.6762 1120.143 3.2088217e-10 2.1959652e-09 -13.629999 4447.5542 4453.3557 8041.6762 1120.143 3.2088217e-10 2.1959652e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.004617326 -13.630016 3061.8996 3069.0545 6526.0103 1121.3908 -9.5272143e-10 -2.9960723e-09 -13.630016 3061.8996 3069.0545 6526.0103 1121.3908 -9.5272143e-10 -2.9960723e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0045843754 -13.630025 1685.5076 1692.0464 5015.2764 1120.6592 1.0443101e-09 4.9395732e-10 -13.630025 1685.5076 1692.0464 5015.2764 1120.6592 1.0443101e-09 4.9395732e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0045438299 -13.630039 311.35996 317.57815 3505.8728 1120.0625 2.5285163e-10 2.5295455e-09 -13.630039 311.35996 317.57815 3505.8728 1120.0625 2.5285163e-10 2.5295455e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0045127096 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -5.5203175e-10 2.7845927e-10 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -5.5203175e-10 2.7845927e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0044814382 -13.630027 -2426.7617 -2418.0805 507.62489 1121.6231 -1.10418e-09 2.5029836e-09 -13.630027 -2426.7617 -2418.0805 507.62489 1121.6231 -1.10418e-09 2.5029836e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0044442011 -13.630031 -3788.8035 -3783.2706 -987.98243 1121.1209 -6.20329e-10 -1.3785192e-09 -13.630031 -3788.8035 -3783.2706 -987.98243 1121.1209 -6.20329e-10 -1.3785192e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0044076993 -13.630016 -5145.7945 -5142.009 -2475.0735 1119.9661 1.9849151e-10 -5.9450088e-10 -13.630016 -5145.7945 -5142.009 -2475.0735 1119.9661 1.9849151e-10 -5.9450088e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0043754876 -13.629989 -6498.1461 -6494.7761 -3958.2869 1121.339 -3.7531398e-10 1.6634901e-10 -13.629989 -6498.1461 -6494.7761 -3958.2869 1121.339 -3.7531398e-10 1.6634901e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0043447218 -13.629973 -7851.2638 -7843.4544 -5438.3837 1120.0221 1.3696958e-10 1.3854779e-09 -13.629973 -7851.2638 -7843.4544 -5438.3837 1120.0221 1.3696958e-10 1.3854779e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0043049324 -13.629954 -9198.6836 -9190.7145 -6911.1334 1119.6926 -4.5419945e-10 -7.3500989e-10 -13.629954 -9198.6836 -9190.7145 -6911.1334 1119.6926 -4.5419945e-10 -7.3500989e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0042691824 -13.62992 -10538.236 -10533.943 -8381.8469 1120.9595 1.7784732e-10 -1.7980717e-09 -13.62992 -10538.236 -10533.943 -8381.8469 1120.9595 1.7784732e-10 -1.7980717e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0042369459 -13.629872 -11874.012 -11865.744 -9844.924 1119.5051 -9.8368185e-11 -2.3187124e-09 -13.629872 -11874.012 -11865.744 -9844.924 1119.5051 -9.8368185e-11 -2.3187124e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0042106166 -13.629841 -13207.558 -13200.005 -11304.824 1119.4004 3.6559514e-10 1.2012767e-09 -13.629841 -13207.558 -13200.005 -11304.824 1119.4004 3.6559514e-10 1.2012767e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0041706429 -13.629805 -14537.292 -14531.764 -12762.68 1118.0901 8.8250383e-10 -1.9433525e-09 -13.629805 -14537.292 -14531.764 -12762.68 1118.0901 8.8250383e-10 -1.9433525e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0041341782 -13.629741 -15859.556 -15853.3 -14211.8 1117.7341 -7.8182617e-10 9.8123874e-10 -13.629741 -15859.556 -15853.3 -14211.8 1117.7341 -7.8182617e-10 9.8123874e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0041078746 -13.62968 -17179.824 -17173.863 -15655.856 1115.9163 -3.3184774e-10 3.208394e-09 -13.62968 -17179.824 -17173.863 -15655.856 1115.9163 -3.3184774e-10 3.208394e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0040752245 -13.629631 -18496.479 -18489.141 -17100.291 1116.2315 4.5558462e-10 2.2606549e-10 -13.629631 -18496.479 -18489.141 -17100.291 1116.2315 4.5558462e-10 2.2606549e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0040336982 -13.629564 -19806.257 -19800.501 -18536.249 1115.8749 -1.8475919e-10 1.746197e-09 -13.629564 -19806.257 -19800.501 -18536.249 1115.8749 -1.8475919e-10 1.746197e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0040037958 -13.629489 -21113.13 -21107.469 -19967.18 1115.5519 9.1914398e-10 3.8652822e-09 -13.629489 -21113.13 -21107.469 -19967.18 1115.5519 9.1914398e-10 3.8652822e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0039732859 -13.629417 -22418.112 -22409.072 -21395.746 1114.8017 4.5410278e-10 -1.4393338e-10 -13.629417 -22418.112 -22409.072 -21395.746 1114.8017 4.5410278e-10 -1.4393338e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.003939285 -13.629342 -23715.671 -23709.881 -22820.064 1114.8359 -1.6121348e-10 1.4238048e-09 -13.629342 -23715.671 -23709.881 -22820.064 1114.8359 -1.6121348e-10 1.4238048e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0039045077 -13.629258 -25010.655 -25005.075 -24237.052 1114.9788 -7.4927874e-11 5.5205455e-09 -13.629258 -25010.655 -25005.075 -24237.052 1114.9788 -7.4927874e-11 5.5205455e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0038720084 -13.629159 -26299.881 -26292.887 -25645.151 1113.2847 8.7936878e-10 -3.5724143e-10 -13.629159 -26299.881 -26292.887 -25645.151 1113.2847 8.7936878e-10 -3.5724143e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 99 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0.0038407389 -13.629073 -27588.249 -27583.098 -27052.819 1116.322 -1.9701629e-10 -2.6274764e-10 -13.629073 -27588.249 -27583.098 -27052.819 1116.322 -1.9701629e-10 -2.6274764e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.704274127866426625 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 99 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 99 0 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -5.3239106e-10 1.4769945e-10 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -5.3239106e-10 1.4769945e-10 100 0 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -1.2783323e-09 -2.330384e-10 -13.630038 -1062.8159 -1054.3048 2004.0079 1121.0496 -1.2783323e-09 -2.330384e-10 Loop time of 0.00794723 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300382862338 -13.6300382862338 -13.6300382862338 Force two-norm initial, final = 0.077946614 0.077946614 Force max component initial, final = 0.055460271 0.055460271 Final line search alpha, max atom move = 7.0433302e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057334 | 0.0057334 | 0.0057334 | 0.0 | 72.14 Bond | 2.085e-06 | 2.085e-06 | 2.085e-06 | 0.0 | 0.03 Kspace | 1.0718e-05 | 1.0718e-05 | 1.0718e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098943 | 0.00098943 | 0.00098943 | 0.0 | 12.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.293e-06 | 1.293e-06 | 1.293e-06 | 0.0 | 0.02 Other | | 0.00121 | | | 15.23 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 100 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 100 0.0045127096 -13.630038 -1062.8162 -1054.3048 2004.0079 1121.0496 -1.0352148e-09 -4.0824175e-10 -13.630038 -1062.8162 -1054.3048 2004.0079 1121.0496 -1.0352148e-09 -4.0824175e-10 101 0.004516065 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 -2.1994397e-10 2.8097747e-09 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 -2.1994397e-10 2.8097747e-09 Loop time of 0.00198365 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300382862338 -13.6300382862338 -13.6300391337871 Force two-norm initial, final = 0.0091000668 0.0091093234 Force max component initial, final = 0.0045127096 0.004516065 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 | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 82.47 Bond | 5.62e-07 | 5.62e-07 | 5.62e-07 | 0.0 | 0.03 Kspace | 3.286e-06 | 3.286e-06 | 3.286e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030106 | 0.00030106 | 0.00030106 | 0.0 | 15.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.291e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0052141444 -13.629046 27165.062 27171.202 32974.242 1125.1721 -1.2872297e-10 4.2260026e-10 -13.629046 27165.062 27171.202 32974.242 1125.1721 -1.2872297e-10 4.2260026e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0051786371 -13.629144 25711.893 25717.965 31378.121 1124.712 -4.1385077e-10 -2.3402169e-09 -13.629144 25711.893 25717.965 31378.121 1124.712 -4.1385077e-10 -2.3402169e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0051447352 -13.62923 24263.535 24270.12 29789.67 1124.4456 -2.7633108e-11 1.1786326e-09 -13.62923 24263.535 24270.12 29789.67 1124.4456 -2.7633108e-11 1.1786326e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0051077788 -13.629321 22818.24 22825.263 28203.963 1124.4533 2.5164551e-09 6.9540511e-09 -13.629321 22818.24 22825.263 28203.963 1124.4533 2.5164551e-09 6.9540511e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0050711685 -13.629412 21379.171 21385.35 26621.494 1124.5654 -1.4422255e-09 1.4758682e-09 -13.629412 21379.171 21385.35 26621.494 1124.5654 -1.4422255e-09 1.4758682e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0050389317 -13.629482 19944.194 19950.373 25047.925 1123.3446 -1.6681722e-09 3.0560569e-10 -13.629482 19944.194 19950.373 25047.925 1123.3446 -1.6681722e-09 3.0560569e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0050089139 -13.629539 18513.937 18521.088 23479.191 1123.624 -8.9770439e-10 -2.0140874e-09 -13.629539 18513.937 18521.088 23479.191 1123.624 -8.9770439e-10 -2.0140874e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0049674176 -13.629633 17085.258 17092.091 21909.248 1123.949 1.3031224e-09 5.0242469e-09 -13.629633 17085.258 17092.091 21909.248 1123.949 1.3031224e-09 5.0242469e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0049320614 -13.629687 15664.748 15670.863 20351.892 1122.6736 3.5854479e-10 -1.0720331e-09 -13.629687 15664.748 15670.863 20351.892 1122.6736 3.5854479e-10 -1.0720331e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0048974063 -13.629726 14248.915 14254.75 18798.036 1122.1431 8.848931e-10 1.5011682e-09 -13.629726 14248.915 14254.75 18798.036 1122.1431 8.848931e-10 1.5011682e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0048671563 -13.629794 12832.418 12840.712 17244.336 1123.4904 -4.651768e-10 2.8288137e-09 -13.629794 12832.418 12840.712 17244.336 1123.4904 -4.651768e-10 2.8288137e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0048268823 -13.62984 11425.296 11432.385 15700.075 1121.377 5.8251553e-10 -4.8392159e-10 -13.62984 11425.296 11432.385 15700.075 1121.377 5.8251553e-10 -4.8392159e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0047897159 -13.629871 10021.844 10027.643 14161.325 1122.3317 1.8313114e-09 -1.0962037e-13 -13.629871 10021.844 10027.643 14161.325 1122.3317 1.8313114e-09 -1.0962037e-13 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0047577666 -13.629916 8620.2118 8627.2906 12620.778 1121.3117 1.9472062e-10 -1.2651235e-09 -13.629916 8620.2118 8627.2906 12620.778 1121.3117 1.9472062e-10 -1.2651235e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0047281111 -13.629951 7224.2683 7231.0658 11091.635 1121.7418 -1.3847893e-09 -4.4441842e-09 -13.629951 7224.2683 7231.0658 11091.635 1121.7418 -1.3847893e-09 -4.4441842e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0046849138 -13.629977 5834.0912 5840.2232 9565.0777 1122.0381 2.4093342e-09 3.4985248e-09 -13.629977 5834.0912 5840.2232 9565.0777 1122.0381 2.4093342e-09 3.4985248e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0046523851 -13.629999 4447.4904 4453.3969 8041.4175 1120.0254 2.8250294e-12 2.8625119e-09 -13.629999 4447.4904 4453.3969 8041.4175 1120.0254 2.8250294e-12 2.8625119e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0046200934 -13.630016 3061.8442 3069.2198 6526.0785 1121.3289 -9.0513459e-10 -3.7627809e-09 -13.630016 3061.8442 3069.2198 6526.0785 1121.3289 -9.0513459e-10 -3.7627809e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0045858284 -13.630025 1685.7056 1691.8832 5015.1968 1120.5843 9.8819439e-10 4.7317518e-10 -13.630025 1685.7056 1691.8832 5015.1968 1120.5843 9.8819439e-10 4.7317518e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0045459494 -13.630039 311.23079 317.46217 3505.6327 1120.0696 2.4167283e-09 9.8763759e-10 -13.630039 311.23079 317.46217 3505.6327 1120.0696 2.4167283e-09 9.8763759e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.004516065 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 6.924689e-10 3.6334505e-09 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 6.924689e-10 3.6334505e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0044835595 -13.630027 -2426.6256 -2418.0414 507.85954 1121.5766 3.7863797e-11 -1.2372415e-09 -13.630027 -2426.6256 -2418.0414 507.85954 1121.5766 3.7863797e-11 -1.2372415e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0044470686 -13.630031 -3788.7909 -3783.3969 -987.92876 1121.1815 -9.2571816e-10 -1.818532e-09 -13.630031 -3788.7909 -3783.3969 -987.92876 1121.1815 -9.2571816e-10 -1.818532e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0044105097 -13.630016 -5145.9197 -5142.0258 -2474.9861 1120.0787 -5.4050549e-10 -8.4101848e-11 -13.630016 -5145.9197 -5142.0258 -2474.9861 1120.0787 -5.4050549e-10 -8.4101848e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0043775875 -13.629989 -6498.198 -6494.6217 -3958.4362 1121.196 5.7207773e-10 -4.2107207e-10 -13.629989 -6498.198 -6494.6217 -3958.4362 1121.196 5.7207773e-10 -4.2107207e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0043457664 -13.629974 -7851.4538 -7843.5788 -5438.5333 1119.8922 -2.8304924e-10 -3.0857513e-09 -13.629974 -7851.4538 -7843.5788 -5438.5333 1119.8922 -2.8304924e-10 -3.0857513e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0043084543 -13.629954 -9198.7215 -9190.6218 -6911.3285 1119.5594 -9.2772718e-10 -1.7290382e-10 -13.629954 -9198.7215 -9190.6218 -6911.3285 1119.5594 -9.2772718e-10 -1.7290382e-10 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0042724619 -13.62992 -10538.348 -10533.883 -8381.878 1120.8595 -1.2255452e-09 -1.5475268e-09 -13.62992 -10538.348 -10533.883 -8381.878 1120.8595 -1.2255452e-09 -1.5475268e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0042386493 -13.629871 -11874.109 -11865.693 -9845.0617 1119.2804 4.9674857e-10 -4.1918839e-10 -13.629871 -11874.109 -11865.693 -9845.0617 1119.2804 4.9674857e-10 -4.1918839e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0042125137 -13.62984 -13207.372 -13199.787 -11304.837 1119.5284 -8.6050556e-10 -4.1758516e-09 -13.62984 -13207.372 -13199.787 -11304.837 1119.5284 -8.6050556e-10 -4.1758516e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0041726879 -13.629805 -14537.449 -14531.714 -12762.733 1118.0953 8.1368819e-10 -3.3564926e-10 -13.629805 -14537.449 -14531.714 -12762.733 1118.0953 8.1368819e-10 -3.3564926e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0041366478 -13.629741 -15859.58 -15853.21 -14211.85 1117.6689 -8.7420831e-10 -1.1168804e-09 -13.629741 -15859.58 -15853.21 -14211.85 1117.6689 -8.7420831e-10 -1.1168804e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.61e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0041084024 -13.629679 -17179.607 -17173.831 -15655.78 1115.9485 -8.4295326e-10 8.1480302e-11 -13.629679 -17179.607 -17173.831 -15655.78 1115.9485 -8.4295326e-10 8.1480302e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.004077538 -13.629632 -18496.862 -18489.23 -17100.511 1116.1858 -1.3739878e-09 -1.7531574e-09 -13.629632 -18496.862 -18489.23 -17100.511 1116.1858 -1.3739878e-09 -1.7531574e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0040370713 -13.629564 -19806.309 -19800.581 -18536.165 1115.8398 2.3143518e-14 -3.0828036e-09 -13.629564 -19806.309 -19800.581 -18536.165 1115.8398 2.3143518e-14 -3.0828036e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.004005939 -13.629488 -21113.108 -21107.499 -19967.072 1115.5379 7.1982786e-10 6.7926952e-10 -13.629488 -21113.108 -21107.499 -19967.072 1115.5379 7.1982786e-10 6.7926952e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0039758035 -13.629416 -22418.099 -22408.937 -21395.634 1114.7704 -4.6124816e-10 -4.7081772e-09 -13.629416 -22418.099 -22408.937 -21395.634 1114.7704 -4.6124816e-10 -4.7081772e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0039405032 -13.629343 -23716.013 -23709.85 -22820.153 1114.9481 -1.2228153e-09 -4.6500234e-10 -13.629343 -23716.013 -23709.85 -22820.153 1114.9481 -1.2228153e-09 -4.6500234e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0039062577 -13.629255 -25010.324 -25004.883 -24236.796 1115.028 1.3358012e-10 1.1511397e-09 -13.629255 -25010.324 -25004.883 -24236.796 1115.028 1.3358012e-10 1.1511397e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0038743626 -13.629159 -26300.035 -26292.888 -25645.212 1113.2411 -1.9727923e-09 -2.9967778e-09 -13.629159 -26300.035 -26292.888 -25645.212 1113.2411 -1.9727923e-09 -2.9967778e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 101 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0.0038433891 -13.629071 -27588.254 -27582.967 -27052.431 1116.2474 -2.5159801e-10 1.2245188e-09 -13.629071 -27588.254 -27582.967 -27052.431 1116.2474 -2.5159801e-10 1.2245188e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.736929778374353361 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 101 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 101 0 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 1.7872124e-09 2.6379711e-09 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 1.7872124e-09 2.6379711e-09 102 0 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 7.8127274e-10 2.0349097e-09 -13.630039 -1062.8208 -1054.2762 2003.8863 1120.9647 7.8127274e-10 2.0349097e-09 Loop time of 0.00792311 on 1 procs for 1 steps with 6 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 = -13.6300391337483 -13.6300391337483 -13.6300391337483 Force two-norm initial, final = 0.077942727 0.077942727 Force max component initial, final = 0.055456904 0.055456904 Final line search alpha, max atom move = 7.0437578e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057173 | 0.0057173 | 0.0057173 | 0.0 | 72.16 Bond | 2.133e-06 | 2.133e-06 | 2.133e-06 | 0.0 | 0.03 Kspace | 1.0641e-05 | 1.0641e-05 | 1.0641e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098072 | 0.00098072 | 0.00098072 | 0.0 | 12.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.323e-06 | 1.323e-06 | 1.323e-06 | 0.0 | 0.02 Other | | 0.001211 | | | 15.28 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 102 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 102 0.004516065 -13.630039 -1062.8211 -1054.2762 2003.8863 1120.9647 1.6630984e-09 2.8947194e-09 -13.630039 -1062.8211 -1054.2762 2003.8863 1120.9647 1.6630984e-09 2.8947194e-09 103 0.0045172077 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -4.3702864e-10 -1.1822365e-09 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -4.3702864e-10 -1.1822365e-09 Loop time of 0.0030457 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300391337483 -13.6300391337483 -13.6300383280696 Force two-norm initial, final = 0.0091093234 0.0091182394 Force max component initial, final = 0.004516065 0.0045172077 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 | 0.0023918 | 0.0023918 | 0.0023918 | 0.0 | 78.53 Bond | 1.1902e-05 | 1.1902e-05 | 1.1902e-05 | 0.0 | 0.39 Kspace | 5.4653e-05 | 5.4653e-05 | 5.4653e-05 | 0.0 | 1.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004474 | 0.0004474 | 0.0004474 | 0.0 | 14.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001399 | | | 4.59 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0052156652 -13.629048 27164.815 27171.071 32974.16 1125.0332 8.7922565e-10 3.4072677e-09 -13.629048 27164.815 27171.071 32974.16 1125.0332 8.7922565e-10 3.4072677e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0051795972 -13.629144 25711.938 25718.081 31377.98 1124.4408 -1.0278662e-10 -8.6973377e-10 -13.629144 25711.938 25718.081 31377.98 1124.4408 -1.0278662e-10 -8.6973377e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0051472958 -13.629231 24263.296 24270.041 29789.583 1124.4253 -7.7943441e-10 -2.0865572e-10 -13.629231 24263.296 24270.041 29789.583 1124.4253 -7.7943441e-10 -2.0865572e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.005109817 -13.62932 22818.416 22825.303 28204.152 1124.5137 1.4039631e-09 1.7107611e-09 -13.62932 22818.416 22825.303 28204.152 1124.5137 1.4039631e-09 1.7107611e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0050726045 -13.629412 21379.099 21385.442 26621.441 1124.4314 -2.1799502e-11 -2.5134929e-09 -13.629412 21379.099 21385.442 26621.441 1124.4314 -2.1799502e-11 -2.5134929e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0050400358 -13.629481 19944.255 19950.62 25047.952 1123.3466 -6.660971e-10 1.748257e-10 -13.629481 19944.255 19950.62 25047.952 1123.3466 -6.660971e-10 1.748257e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0050097531 -13.62954 18513.79 18520.994 23478.97 1123.3958 -7.184887e-10 -2.254184e-09 -13.62954 18513.79 18520.994 23478.97 1123.3958 -7.184887e-10 -2.254184e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0049705245 -13.629633 17085.148 17091.987 21909.359 1123.9085 4.8585684e-11 5.3663702e-10 -13.629633 17085.148 17091.987 21909.359 1123.9085 4.8585684e-11 5.3663702e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0049328781 -13.629687 15664.74 15671.098 20351.871 1122.5648 5.0875481e-10 2.1227792e-09 -13.629687 15664.74 15671.098 20351.871 1122.5648 5.0875481e-10 2.1227792e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0048988582 -13.629725 14248.993 14254.86 18798.248 1122.052 8.2376331e-10 1.3043173e-09 -13.629725 14248.993 14254.86 18798.248 1122.052 8.2376331e-10 1.3043173e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0048674162 -13.629794 12832.429 12840.475 17244.312 1123.4534 -8.6595228e-10 9.6682905e-10 -13.629794 12832.429 12840.475 17244.312 1123.4534 -8.6595228e-10 9.6682905e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0048281084 -13.62984 11425.268 11432.14 15700.076 1121.3945 9.9386466e-10 -7.802328e-10 -13.62984 11425.268 11432.14 15700.076 1121.3945 9.9386466e-10 -7.802328e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0047920025 -13.629872 10021.861 10027.685 14161.109 1122.399 7.2718049e-10 1.3867055e-09 -13.629872 10021.861 10027.685 14161.109 1122.399 7.2718049e-10 1.3867055e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0047586708 -13.629915 8620.3087 8627.355 12621.218 1121.1378 1.2296334e-09 2.5042144e-09 -13.629915 8620.3087 8627.355 12621.218 1121.1378 1.2296334e-09 2.5042144e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0047306712 -13.629951 7224.3198 7230.9782 11091.58 1121.8488 4.6190914e-10 2.7521894e-09 -13.629951 7224.3198 7230.9782 11091.58 1121.8488 4.6190914e-10 2.7521894e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0046865954 -13.629977 5833.8779 5840.0119 9565.1307 1121.9787 4.0510239e-10 -6.0901731e-10 -13.629977 5833.8779 5840.0119 9565.1307 1121.9787 4.0510239e-10 -6.0901731e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0046528418 -13.629998 4447.8151 4453.5934 8041.645 1120.1313 6.944279e-10 -2.9004637e-10 -13.629998 4447.8151 4453.5934 8041.645 1120.1313 6.944279e-10 -2.9004637e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0046217963 -13.630015 3062.1341 3069.3645 6526.0668 1121.2154 -9.834298e-10 9.4274645e-10 -13.630015 3062.1341 3069.3645 6526.0668 1121.2154 -9.834298e-10 9.4274645e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0045888585 -13.630027 1685.4524 1691.7375 5014.885 1120.705 1.1400365e-09 -3.0734695e-09 -13.630027 1685.4524 1691.7375 5014.885 1120.705 1.1400365e-09 -3.0734695e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0045465355 -13.63004 311.10316 317.44221 3505.5357 1119.9338 1.1784418e-09 2.1854418e-10 -13.63004 311.10316 317.44221 3505.5357 1119.9338 1.1784418e-09 2.1854418e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0045172077 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -8.314736e-10 -7.7805035e-10 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -8.314736e-10 -7.7805035e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0044851988 -13.630027 -2426.6873 -2418.3144 507.97125 1121.4748 3.7042388e-10 5.0921806e-09 -13.630027 -2426.6873 -2418.3144 507.97125 1121.4748 3.7042388e-10 5.0921806e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0044488996 -13.630032 -3788.952 -3783.4944 -988.00302 1121.174 -1.8287707e-09 -1.4627051e-09 -13.630032 -3788.952 -3783.4944 -988.00302 1121.174 -1.8287707e-09 -1.4627051e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0044113218 -13.630016 -5145.9128 -5142.04 -2475.1105 1119.8788 4.6501787e-11 4.2402026e-09 -13.630016 -5145.9128 -5142.04 -2475.1105 1119.8788 4.6501787e-11 4.2402026e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0043794965 -13.629989 -6498.2155 -6494.6416 -3958.4382 1121.2146 2.0344943e-10 -5.757498e-10 -13.629989 -6498.2155 -6494.6416 -3958.4382 1121.2146 2.0344943e-10 -5.757498e-10 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0043478644 -13.629973 -7851.2291 -7843.3749 -5438.2255 1119.9326 -1.2653205e-09 1.3484447e-10 -13.629973 -7851.2291 -7843.3749 -5438.2255 1119.9326 -1.2653205e-09 1.3484447e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0043090503 -13.629955 -9198.835 -9190.6224 -6911.3293 1119.6051 -1.3105096e-10 8.0205286e-10 -13.629955 -9198.835 -9190.6224 -6911.3293 1119.6051 -1.3105096e-10 8.0205286e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0042732991 -13.62992 -10538.334 -10533.799 -8381.9188 1120.9438 1.3437046e-10 -3.9837562e-10 -13.62992 -10538.334 -10533.799 -8381.9188 1120.9438 1.3437046e-10 -3.9837562e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0042410423 -13.629872 -11874.166 -11865.771 -9844.8806 1119.4796 3.6372101e-10 -1.9774934e-09 -13.629872 -11874.166 -11865.771 -9844.8806 1119.4796 3.6372101e-10 -1.9774934e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0042154635 -13.629841 -13207.504 -13199.961 -11304.772 1119.5366 9.3047958e-10 4.8305462e-09 -13.629841 -13207.504 -13199.961 -11304.772 1119.5366 9.3047958e-10 4.8305462e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0041758249 -13.629805 -14537.471 -14531.652 -12762.684 1117.987 3.5791844e-10 -9.1293782e-10 -13.629805 -14537.471 -14531.652 -12762.684 1117.987 3.5791844e-10 -9.1293782e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0041381287 -13.62974 -15859.208 -15853.218 -14211.867 1117.7935 2.3251421e-10 9.5550363e-10 -13.62974 -15859.208 -15853.218 -14211.867 1117.7935 2.3251421e-10 9.5550363e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0041111481 -13.629681 -17179.965 -17173.941 -15655.971 1115.9493 -4.7992339e-10 2.5549595e-09 -13.629681 -17179.965 -17173.941 -15655.971 1115.9493 -4.7992339e-10 2.5549595e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0040808986 -13.629632 -18496.646 -18489.322 -17100.575 1116.0844 -7.4034424e-10 9.5339344e-10 -13.629632 -18496.646 -18489.322 -17100.575 1116.0844 -7.4034424e-10 9.5339344e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0040384696 -13.629564 -19806.449 -19800.425 -18536.15 1115.8068 -4.8529071e-10 -9.6702786e-11 -13.629564 -19806.449 -19800.425 -18536.15 1115.8068 -4.8529071e-10 -9.6702786e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0040080129 -13.62949 -21113.277 -21107.711 -19967.295 1115.4079 7.7409271e-10 -7.5528641e-10 -13.62949 -21113.277 -21107.711 -19967.295 1115.4079 7.7409271e-10 -7.5528641e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0039782799 -13.629418 -22418.032 -22408.932 -21395.961 1114.7793 -1.506357e-09 9.9928191e-12 -13.629418 -22418.032 -22408.932 -21395.961 1114.7793 -1.506357e-09 9.9928191e-12 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0039433035 -13.629342 -23715.819 -23709.823 -22820.07 1114.9167 -1.877144e-09 4.9577269e-10 -13.629342 -23715.819 -23709.823 -22820.07 1114.9167 -1.877144e-09 4.9577269e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0039076659 -13.629257 -25010.638 -25005.128 -24237.039 1114.9945 7.8151499e-10 4.3910416e-09 -13.629257 -25010.638 -25005.128 -24237.039 1114.9945 7.8151499e-10 4.3910416e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0038776774 -13.629158 -26299.786 -26292.852 -25645.009 1113.1883 6.7136914e-10 2.4339952e-09 -13.629158 -26299.786 -26292.852 -25645.009 1113.1883 6.7136914e-10 2.4339952e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 103 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0.0038441438 -13.629072 -27588.388 -27583.261 -27052.839 1116.3009 3.0145534e-12 -5.0470522e-10 -13.629072 -27588.388 -27583.261 -27052.839 1116.3009 3.0145534e-12 -5.0470522e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.733824142364333909 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 103 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 103 0 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -8.0635302e-10 -1.178532e-09 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -8.0635302e-10 -1.178532e-09 104 0 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -1.0192753e-09 -2.2372997e-09 -13.630038 -1062.8633 -1054.3378 2003.9997 1120.8522 -1.0192753e-09 -2.2372997e-09 Loop time of 0.00794361 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.630038328089 -13.630038328089 -13.630038328089 Force two-norm initial, final = 0.077944391 0.077944391 Force max component initial, final = 0.055460043 0.055460043 Final line search alpha, max atom move = 7.0433592e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057342 | 0.0057342 | 0.0057342 | 0.0 | 72.19 Bond | 2.067e-06 | 2.067e-06 | 2.067e-06 | 0.0 | 0.03 Kspace | 1.1001e-05 | 1.1001e-05 | 1.1001e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097935 | 0.00097935 | 0.00097935 | 0.0 | 12.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.312e-06 | 1.312e-06 | 1.312e-06 | 0.0 | 0.02 Other | | 0.001216 | | | 15.30 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 104 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 104 0.0045172077 -13.630038 -1062.8636 -1054.3378 2003.9997 1120.8522 -7.7447307e-10 -1.3506587e-09 -13.630038 -1062.8636 -1054.3378 2003.9997 1120.8522 -7.7447307e-10 -1.3506587e-09 105 0.0045191208 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -1.3301828e-09 2.0363955e-09 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -1.3301828e-09 2.0363955e-09 Loop time of 0.00198183 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.630038328089 -13.630038328089 -13.6300388379873 Force two-norm initial, final = 0.0091182394 0.0091293128 Force max component initial, final = 0.0045172077 0.0045191208 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 | 0.0016405 | 0.0016405 | 0.0016405 | 0.0 | 82.78 Bond | 6.41e-07 | 6.41e-07 | 6.41e-07 | 0.0 | 0.03 Kspace | 3.336e-06 | 3.336e-06 | 3.336e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029467 | 0.00029467 | 0.00029467 | 0.0 | 14.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.264e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.005215656 -13.629048 27164.577 27171.096 32974.066 1124.9077 -1.5793195e-09 -8.2823436e-09 -13.629048 27164.577 27171.096 32974.066 1124.9077 -1.5793195e-09 -8.2823436e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0051811576 -13.629144 25711.937 25717.974 31378.1 1124.4567 -1.2667921e-10 -6.4037337e-10 -13.629144 25711.937 25717.974 31378.1 1124.4567 -1.2667921e-10 -6.4037337e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0051485347 -13.62923 24263.581 24270.168 29789.593 1124.5026 -2.7907488e-10 -1.1527002e-10 -13.62923 24263.581 24270.168 29789.593 1124.5026 -2.7907488e-10 -1.1527002e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0051111088 -13.62932 22818.341 22825.129 28204.072 1124.4921 7.3034138e-10 -7.8100627e-10 -13.62932 22818.341 22825.129 28204.072 1124.4921 7.3034138e-10 -7.8100627e-10 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0050749396 -13.629413 21378.981 21385.175 26621.439 1124.1774 -1.9768311e-09 -1.1141976e-09 -13.629413 21378.981 21385.175 26621.439 1124.1774 -1.9768311e-09 -1.1141976e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0050409607 -13.629481 19944.324 19950.797 25047.981 1123.2666 1.4649035e-09 1.715187e-09 -13.629481 19944.324 19950.797 25047.981 1123.2666 1.4649035e-09 1.715187e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.005010618 -13.629539 18514.011 18521.133 23479.154 1123.3371 -8.3500345e-10 1.3044952e-09 -13.629539 18514.011 18521.133 23479.154 1123.3371 -8.3500345e-10 1.3044952e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0049704848 -13.629634 17085.141 17091.842 21909.155 1123.8974 5.5677022e-10 3.7566141e-09 -13.629634 17085.141 17091.842 21909.155 1123.8974 5.5677022e-10 3.7566141e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0049354732 -13.629687 15664.718 15671.017 20351.971 1122.5323 -8.0156912e-10 -5.7524525e-10 -13.629687 15664.718 15671.017 20351.971 1122.5323 -8.0156912e-10 -5.7524525e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0048992772 -13.629726 14248.829 14254.677 18798.043 1121.9349 1.1385386e-09 1.5741407e-09 -13.629726 14248.829 14254.677 18798.043 1121.9349 1.1385386e-09 1.5741407e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0048694157 -13.629795 12832.142 12840.539 17244.317 1123.2899 -7.0851975e-10 1.2920228e-09 -13.629795 12832.142 12840.539 17244.317 1123.2899 -7.0851975e-10 1.2920228e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0048305878 -13.629841 11425.203 11432.206 15699.927 1121.4404 -5.0022953e-10 1.2926097e-09 -13.629841 11425.203 11432.206 15699.927 1121.4404 -5.0022953e-10 1.2926097e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0047925834 -13.629871 10021.897 10027.731 14161.284 1122.2597 1.9391717e-10 -9.6506706e-10 -13.629871 10021.897 10027.731 14161.284 1122.2597 1.9391717e-10 -9.6506706e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0047607225 -13.629915 8620.3878 8627.2581 12621.029 1121.1982 -7.0311668e-10 -2.8721571e-09 -13.629915 8620.3878 8627.2581 12621.029 1121.1982 -7.0311668e-10 -2.8721571e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0047326527 -13.629951 7224.4444 7231.0186 11091.6 1121.665 5.2009356e-11 -1.7395267e-09 -13.629951 7224.4444 7231.0186 11091.6 1121.665 5.2009356e-11 -1.7395267e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0046882105 -13.629977 5834.0748 5840.2212 9565.1412 1122.0757 3.9938312e-10 1.4175446e-09 -13.629977 5834.0748 5840.2212 9565.1412 1122.0757 3.9938312e-10 1.4175446e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0046552036 -13.629998 4447.656 4453.4801 8041.6495 1120.1278 -1.1464093e-09 2.4300022e-09 -13.629998 4447.656 4453.4801 8041.6495 1120.1278 -1.1464093e-09 2.4300022e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0046246028 -13.630015 3062.1633 3069.2021 6526.0979 1121.3037 -2.8521983e-10 2.4333682e-09 -13.630015 3062.1633 3069.2021 6526.0979 1121.3037 -2.8521983e-10 2.4333682e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0045896349 -13.630026 1685.2751 1691.8444 5015.0578 1120.6309 8.7644645e-10 -2.7276916e-09 -13.630026 1685.2751 1691.8444 5015.0578 1120.6309 8.7644645e-10 -2.7276916e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0045493807 -13.630038 311.52806 317.59677 3505.7992 1119.8164 6.5268187e-10 -1.2573493e-09 -13.630038 311.52806 317.59677 3505.7992 1119.8164 6.5268187e-10 -1.2573493e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0045191208 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -8.8267829e-10 2.6454787e-09 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -8.8267829e-10 2.6454787e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0044861119 -13.630027 -2426.7075 -2418.3056 507.81707 1121.4323 -8.8357753e-10 2.0355938e-09 -13.630027 -2426.7075 -2418.3056 507.81707 1121.4323 -8.8357753e-10 2.0355938e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0044508116 -13.630031 -3788.8945 -3783.4281 -988.0263 1121.1445 -1.3225727e-09 -7.4259994e-10 -13.630031 -3788.8945 -3783.4281 -988.0263 1121.1445 -1.3225727e-09 -7.4259994e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0044136707 -13.630016 -5145.7117 -5142.0329 -2474.7659 1119.8906 -7.6256133e-10 2.3543856e-09 -13.630016 -5145.7117 -5142.0329 -2474.7659 1119.8906 -7.6256133e-10 2.3543856e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.004380445 -13.629989 -6498.1474 -6494.8751 -3958.3852 1121.0434 -1.0421601e-09 -2.2047282e-09 -13.629989 -6498.1474 -6494.8751 -3958.3852 1121.0434 -1.0421601e-09 -2.2047282e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0043499118 -13.629975 -7851.4679 -7843.6317 -5438.6076 1119.8 6.9535615e-10 2.6011347e-09 -13.629975 -7851.4679 -7843.6317 -5438.6076 1119.8 6.9535615e-10 2.6011347e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0043096014 -13.629955 -9198.9306 -9190.607 -6911.4053 1119.4519 -5.2264394e-10 2.1962993e-09 -13.629955 -9198.9306 -9190.607 -6911.4053 1119.4519 -5.2264394e-10 2.1962993e-09 Loop time of 4.6e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0042741615 -13.629919 -10538.231 -10533.754 -8381.7522 1120.7789 -1.0332248e-09 -3.9256454e-10 -13.629919 -10538.231 -10533.754 -8381.7522 1120.7789 -1.0332248e-09 -3.9256454e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0042419137 -13.629873 -11874.248 -11865.964 -9845.1954 1119.1882 -1.0832123e-10 -1.5021173e-09 -13.629873 -11874.248 -11865.964 -9845.1954 1119.1882 -1.0832123e-10 -1.5021173e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0042161725 -13.62984 -13207.347 -13199.89 -11304.839 1119.4263 8.4320834e-10 9.4562553e-11 -13.62984 -13207.347 -13199.89 -11304.839 1119.4263 8.4320834e-10 9.4562553e-11 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0041750915 -13.629804 -14537.195 -14531.451 -12762.479 1117.9714 -2.9778963e-10 -2.3343665e-10 -13.629804 -14537.195 -14531.451 -12762.479 1117.9714 -2.9778963e-10 -2.3343665e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0041388942 -13.629741 -15859.572 -15853.332 -14211.76 1117.7611 -1.5326234e-09 -7.35247e-10 -13.629741 -15859.572 -15853.332 -14211.76 1117.7611 -1.5326234e-09 -7.35247e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.004111877 -13.629681 -17179.884 -17174.041 -15655.941 1115.8331 -6.9395358e-10 2.4965876e-10 -13.629681 -17179.884 -17174.041 -15655.941 1115.8331 -6.9395358e-10 2.4965876e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0040819139 -13.629631 -18496.38 -18489.282 -17100.447 1116.0409 -2.8353151e-11 5.3358917e-10 -13.629631 -18496.38 -18489.282 -17100.447 1116.0409 -2.8353151e-11 5.3358917e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0040399971 -13.629563 -19806.243 -19800.429 -18536.056 1115.7291 8.3595112e-10 -1.984577e-09 -13.629563 -19806.243 -19800.429 -18536.056 1115.7291 8.3595112e-10 -1.984577e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0040080015 -13.629489 -21113.215 -21107.653 -19967.225 1115.5013 2.1378766e-09 2.6429918e-09 -13.629489 -21113.215 -21107.653 -19967.225 1115.5013 2.1378766e-09 2.6429918e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0039797835 -13.629416 -22417.881 -22408.824 -21395.735 1114.8716 4.1107083e-10 -2.1217109e-09 -13.629416 -22417.881 -22408.824 -21395.735 1114.8716 4.1107083e-10 -2.1217109e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0039463394 -13.629342 -23715.749 -23709.801 -22819.977 1114.9242 -5.6987724e-10 -9.7997787e-10 -13.629342 -23715.749 -23709.801 -22819.977 1114.9242 -5.6987724e-10 -9.7997787e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0039093795 -13.629257 -25010.693 -25005.124 -24237.103 1114.9171 1.3172919e-10 1.6359972e-09 -13.629257 -25010.693 -25005.124 -24237.103 1114.9171 1.3172919e-10 1.6359972e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.003877515 -13.629158 -26299.702 -26292.717 -25644.95 1113.1982 -1.1659272e-09 1.1768656e-09 -13.629158 -26299.702 -26292.717 -25644.95 1113.1982 -1.1659272e-09 1.1768656e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 105 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0.0038466975 -13.629072 -27588.331 -27583.125 -27052.733 1116.3441 5.8589459e-10 -1.9043873e-09 -13.629072 -27588.331 -27583.125 -27052.733 1116.3441 5.8589459e-10 -1.9043873e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.85324388451344646 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 105 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 105 0 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -6.7214503e-10 4.3347182e-09 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -6.7214503e-10 4.3347182e-09 106 0 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -6.7519875e-10 4.2821425e-09 -13.630039 -1062.9712 -1054.4087 2003.8201 1120.9923 -6.7519875e-10 4.2821425e-09 Loop time of 0.00795738 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300388380067 -13.6300388380067 -13.6300388380067 Force two-norm initial, final = 0.077944773 0.077944773 Force max component initial, final = 0.055455074 0.055455074 Final line search alpha, max atom move = 7.0439902e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057321 | 0.0057321 | 0.0057321 | 0.0 | 72.04 Bond | 2.074e-06 | 2.074e-06 | 2.074e-06 | 0.0 | 0.03 Kspace | 1.082e-05 | 1.082e-05 | 1.082e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099413 | 0.00099413 | 0.00099413 | 0.0 | 12.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.302e-06 | 1.302e-06 | 1.302e-06 | 0.0 | 0.02 Other | | 0.001217 | | | 15.29 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 106 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 106 0.0045191208 -13.630039 -1062.9715 -1054.4087 2003.8201 1120.9923 -5.8009343e-10 4.0184287e-09 -13.630039 -1062.9715 -1054.4087 2003.8201 1120.9923 -5.8009343e-10 4.0184287e-09 107 0.0045213393 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -1.0704305e-09 -1.9603333e-10 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -1.0704305e-09 -1.9603333e-10 Loop time of 0.00199368 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300388380067 -13.6300388380067 -13.6300381283764 Force two-norm initial, final = 0.0091290159 0.0091401872 Force max component initial, final = 0.0045191208 0.0045213393 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 | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 82.88 Bond | 6.31e-07 | 6.31e-07 | 6.31e-07 | 0.0 | 0.03 Kspace | 3.226e-06 | 3.226e-06 | 3.226e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029452 | 0.00029452 | 0.00029452 | 0.0 | 14.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.285e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0052190649 -13.629048 27164.834 27171.15 32974.164 1124.9457 3.384408e-10 1.613767e-09 -13.629048 27164.834 27171.15 32974.164 1124.9457 3.384408e-10 1.613767e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0051833846 -13.629144 25712.043 25717.828 31378.019 1124.4871 -7.2627343e-10 1.535699e-09 -13.629144 25712.043 25717.828 31378.019 1124.4871 -7.2627343e-10 1.535699e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0051504202 -13.62923 24263.573 24270.209 29789.521 1124.4218 -8.190101e-10 4.4959283e-09 -13.62923 24263.573 24270.209 29789.521 1124.4218 -8.190101e-10 4.4959283e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0051135025 -13.629321 22818.235 22825.187 28203.951 1124.4187 -1.5105444e-11 -1.4590683e-09 -13.629321 22818.235 22825.187 28203.951 1124.4187 -1.5105444e-11 -1.4590683e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.005075096 -13.629412 21378.968 21385.27 26621.398 1124.2672 -9.9335074e-10 7.0563294e-10 -13.629412 21378.968 21385.27 26621.398 1124.2672 -9.9335074e-10 7.0563294e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0050420226 -13.62948 19944.494 19950.835 25048.16 1123.2736 7.0294584e-10 4.5470583e-10 -13.62948 19944.494 19950.835 25048.16 1123.2736 7.0294584e-10 4.5470583e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0050110809 -13.62954 18513.8 18521.062 23479.087 1123.3935 -4.8314175e-10 -1.0800468e-09 -13.62954 18513.8 18521.062 23479.087 1123.3935 -4.8314175e-10 -1.0800468e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0049716096 -13.629633 17085.259 17091.957 21909.426 1123.8846 5.9398646e-10 1.7885883e-09 -13.629633 17085.259 17091.957 21909.426 1123.8846 5.9398646e-10 1.7885883e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0049360084 -13.629687 15664.809 15671.07 20351.853 1122.5025 6.8009797e-10 2.8487407e-09 -13.629687 15664.809 15671.07 20351.853 1122.5025 6.8009797e-10 2.8487407e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.004902295 -13.629726 14248.766 14254.806 18797.867 1121.9892 1.2038115e-10 8.5264738e-10 -13.629726 14248.766 14254.806 18797.867 1121.9892 1.2038115e-10 8.5264738e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0048714574 -13.629795 12832.281 12840.629 17244.308 1123.2228 -1.4740167e-10 4.8560656e-09 -13.629795 12832.281 12840.629 17244.308 1123.2228 -1.4740167e-10 4.8560656e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0048323893 -13.629841 11425.147 11432.161 15699.927 1121.4237 1.4783795e-09 1.9218364e-09 -13.629841 11425.147 11432.161 15699.927 1121.4237 1.4783795e-09 1.9218364e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0047937842 -13.629871 10021.981 10027.632 14161.278 1122.2173 -1.1180875e-09 -2.100516e-09 -13.629871 10021.981 10027.632 14161.278 1122.2173 -1.1180875e-09 -2.100516e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0047629505 -13.629916 8620.1347 8627.3342 12620.946 1121.1867 -2.0132475e-09 -1.2537538e-09 -13.629916 8620.1347 8627.3342 12620.946 1121.1867 -2.0132475e-09 -1.2537538e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0047329692 -13.62995 7224.3291 7231.096 11091.644 1121.5888 -1.1344406e-09 1.0217041e-09 -13.62995 7224.3291 7231.096 11091.644 1121.5888 -1.1344406e-09 1.0217041e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0046904477 -13.629978 5833.8362 5840.2265 9565.1062 1121.9745 1.7190936e-09 2.2484163e-09 -13.629978 5833.8362 5840.2265 9565.1062 1121.9745 1.7190936e-09 2.2484163e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0046561973 -13.629998 4447.6039 4453.5351 8041.5557 1120.0692 6.4645052e-10 -1.2401815e-09 -13.629998 4447.6039 4453.5351 8041.5557 1120.0692 6.4645052e-10 -1.2401815e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0046254815 -13.630014 3062.5044 3069.3058 6526.1515 1121.2789 7.1395333e-11 -2.5813034e-09 -13.630014 3062.5044 3069.3058 6526.1515 1121.2789 7.1395333e-11 -2.5813034e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0045912538 -13.630025 1685.6803 1691.7912 5015.083 1120.5511 4.4242852e-10 6.1182999e-10 -13.630025 1685.6803 1691.7912 5015.083 1120.5511 4.4242852e-10 6.1182999e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0045517632 -13.630039 311.24198 317.61689 3505.7146 1119.8672 8.9274197e-11 -2.7684022e-09 -13.630039 311.24198 317.61689 3505.7146 1119.8672 8.9274197e-11 -2.7684022e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0045213393 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -1.4544178e-09 -4.5392595e-11 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -1.4544178e-09 -4.5392595e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0044894863 -13.630029 -2426.9971 -2418.3704 507.54981 1121.4547 7.2803613e-11 2.6955609e-09 -13.630029 -2426.9971 -2418.3704 507.54981 1121.4547 7.2803613e-11 2.6955609e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0044515017 -13.63003 -3788.7428 -3783.4306 -987.86889 1121.1994 -1.1558243e-09 -4.2502368e-09 -13.63003 -3788.7428 -3783.4306 -987.86889 1121.1994 -1.1558243e-09 -4.2502368e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0044148702 -13.630016 -5145.7441 -5142.0683 -2474.9722 1119.8527 -4.3815298e-10 2.5394365e-09 -13.630016 -5145.7441 -5142.0683 -2474.9722 1119.8527 -4.3815298e-10 2.5394365e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0043828106 -13.62999 -6498.27 -6494.7498 -3958.3954 1121.0345 -3.7867142e-10 -1.972295e-09 -13.62999 -6498.27 -6494.7498 -3958.3954 1121.0345 -3.7867142e-10 -1.972295e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.004350585 -13.629973 -7851.2653 -7843.5097 -5438.3105 1119.8024 9.0966515e-10 9.7529123e-10 -13.629973 -7851.2653 -7843.5097 -5438.3105 1119.8024 9.0966515e-10 9.7529123e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.004312366 -13.629954 -9198.858 -9190.4775 -6911.2627 1119.4727 -6.6298796e-10 1.7409979e-09 -13.629954 -9198.858 -9190.4775 -6911.2627 1119.4727 -6.6298796e-10 1.7409979e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0042763698 -13.62992 -10538.264 -10533.772 -8381.9247 1120.7791 -1.4783425e-09 -1.2543241e-09 -13.62992 -10538.264 -10533.772 -8381.9247 1120.7791 -1.4783425e-09 -1.2543241e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0042443244 -13.629872 -11874.106 -11865.768 -9845.0402 1119.1646 1.843048e-10 3.2841366e-10 -13.629872 -11874.106 -11865.768 -9845.0402 1119.1646 1.843048e-10 3.2841366e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0042179042 -13.629841 -13207.544 -13199.907 -11304.926 1119.365 2.9067474e-10 -1.0958457e-09 -13.629841 -13207.544 -13199.907 -11304.926 1119.365 2.9067474e-10 -1.0958457e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.004178018 -13.629805 -14537.404 -14531.678 -12762.517 1118.0039 4.4187141e-10 2.4287943e-09 -13.629805 -14537.404 -14531.678 -12762.517 1118.0039 4.4187141e-10 2.4287943e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0041416836 -13.629741 -15859.239 -15853.278 -14211.811 1117.6934 -1.1215492e-09 -5.7812263e-10 -13.629741 -15859.239 -15853.278 -14211.811 1117.6934 -1.1215492e-09 -5.7812263e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0041144658 -13.62968 -17179.71 -17173.903 -15655.86 1115.9227 1.0255138e-09 3.7330512e-09 -13.62968 -17179.71 -17173.903 -15655.86 1115.9227 1.0255138e-09 3.7330512e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.004083622 -13.629633 -18496.871 -18489.332 -17100.734 1116.0989 -7.7217827e-10 -1.1662158e-09 -13.629633 -18496.871 -18489.332 -17100.734 1116.0989 -7.7217827e-10 -1.1662158e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0040420705 -13.629564 -19806.309 -19800.491 -18536.122 1115.7765 -1.6848822e-10 2.4165292e-09 -13.629564 -19806.309 -19800.491 -18536.122 1115.7765 -1.6848822e-10 2.4165292e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0040114488 -13.629488 -21113.097 -21107.517 -19967.329 1115.5193 1.810407e-09 2.3604474e-09 -13.629488 -21113.097 -21107.517 -19967.329 1115.5193 1.810407e-09 2.3604474e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0039809946 -13.629419 -22418.338 -22409.125 -21396.029 1114.9262 4.3075377e-10 -2.2769382e-09 -13.629419 -22418.338 -22409.125 -21396.029 1114.9262 4.3075377e-10 -2.2769382e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0039475028 -13.629342 -23715.788 -23709.676 -22820.06 1114.995 -3.3530158e-09 -3.0828972e-09 -13.629342 -23715.788 -23709.676 -22820.06 1114.995 -3.3530158e-09 -3.0828972e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.003912409 -13.629257 -25010.498 -25005.15 -24237.021 1114.7884 3.4104985e-10 -6.4727571e-10 -13.629257 -25010.498 -25005.15 -24237.021 1114.7884 3.4104985e-10 -6.4727571e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.0038799106 -13.629159 -26299.98 -26292.745 -25645.114 1113.2818 -1.6398794e-09 9.6681075e-10 -13.629159 -26299.98 -26292.745 -25645.114 1113.2818 -1.6398794e-09 9.6681075e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 107 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0.003849044 -13.629073 -27588.306 -27583.3 -27052.915 1116.315 7.1096715e-10 6.9768213e-10 -13.629073 -27588.306 -27583.3 -27052.915 1116.315 7.1096715e-10 6.9768213e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.720223358581534967 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 107 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 107 0 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -8.1849769e-10 -2.4460122e-10 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -8.1849769e-10 -2.4460122e-10 108 0 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -6.3306463e-10 -5.7726343e-10 -13.630038 -1062.8861 -1054.2561 2003.9815 1120.9387 -6.3306463e-10 -5.7726343e-10 Loop time of 0.00792743 on 1 procs for 1 steps with 6 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 = -13.6300381283958 -13.6300381283958 -13.6300381283958 Force two-norm initial, final = 0.077944691 0.077944691 Force max component initial, final = 0.055459538 0.055459538 Final line search alpha, max atom move = 7.0434232e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 72.10 Bond | 2.042e-06 | 2.042e-06 | 2.042e-06 | 0.0 | 0.03 Kspace | 1.076e-05 | 1.076e-05 | 1.076e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009837 | 0.0009837 | 0.0009837 | 0.0 | 12.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.365e-06 | 1.365e-06 | 1.365e-06 | 0.0 | 0.02 Other | | 0.001214 | | | 15.31 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 108 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 108 0.0045213393 -13.630038 -1062.8864 -1054.2561 2003.9815 1120.9387 -7.9631453e-10 -4.8441323e-10 -13.630038 -1062.8864 -1054.2561 2003.9815 1120.9387 -7.9631453e-10 -4.8441323e-10 109 0.0045212863 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -5.8439212e-10 3.309164e-09 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -5.8439212e-10 3.309164e-09 Loop time of 0.00197483 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300381283958 -13.6300381283958 -13.6300380598822 Force two-norm initial, final = 0.0091401791 0.0091512717 Force max component initial, final = 0.0045213393 0.0045212863 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 | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 82.76 Bond | 6.41e-07 | 6.41e-07 | 6.41e-07 | 0.0 | 0.03 Kspace | 3.316e-06 | 3.316e-06 | 3.316e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029335 | 0.00029335 | 0.00029335 | 0.0 | 14.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-05 | | | 2.18 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0052185546 -13.629048 27164.909 27171.059 32974.049 1124.6794 7.9111986e-10 -2.0053651e-09 -13.629048 27164.909 27171.059 32974.049 1124.6794 7.9111986e-10 -2.0053651e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0051834877 -13.629144 25711.796 25717.966 31378.117 1124.3283 5.5752924e-10 1.7344064e-09 -13.629144 25711.796 25717.966 31378.117 1124.3283 5.5752924e-10 1.7344064e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0051519283 -13.62923 24263.498 24270.152 29789.649 1124.2693 4.8528129e-10 2.7311452e-09 -13.62923 24263.498 24270.152 29789.649 1124.2693 4.8528129e-10 2.7311452e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0051147993 -13.629322 22818.037 22825.028 28203.853 1124.2598 5.6556719e-10 2.7661095e-09 -13.629322 22818.037 22825.028 28203.853 1124.2598 5.6556719e-10 2.7661095e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0050777354 -13.629412 21379 21385.37 26621.409 1124.1328 4.2367939e-10 -1.4161322e-09 -13.629412 21379 21385.37 26621.409 1124.1328 4.2367939e-10 -1.4161322e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0050428554 -13.629481 19944.238 19950.641 25048.102 1123.1366 -8.6880227e-10 -1.4766557e-09 -13.629481 19944.238 19950.641 25048.102 1123.1366 -8.6880227e-10 -1.4766557e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0050135864 -13.62954 18513.748 18521.001 23479.154 1123.2459 -6.2160737e-10 2.7607875e-10 -13.62954 18513.748 18521.001 23479.154 1123.2459 -6.2160737e-10 2.7607875e-10 Loop time of 5.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0049734739 -13.629633 17085.234 17091.944 21909.34 1123.6536 6.0862752e-10 4.7355875e-11 -13.629633 17085.234 17091.944 21909.34 1123.6536 6.0862752e-10 4.7355875e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0049381161 -13.629688 15664.657 15671.076 20351.727 1122.4004 2.1726939e-09 1.6555349e-09 -13.629688 15664.657 15671.076 20351.727 1122.4004 2.1726939e-09 1.6555349e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0049029959 -13.629726 14248.744 14254.704 18798.131 1121.8685 7.39851e-10 3.5266599e-09 -13.629726 14248.744 14254.704 18798.131 1121.8685 7.39851e-10 3.5266599e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0048715317 -13.629794 12832.302 12840.447 17244.355 1123.3113 -1.5775308e-09 -1.7916725e-10 -13.629794 12832.302 12840.447 17244.355 1123.3113 -1.5775308e-09 -1.7916725e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0048328102 -13.629841 11425.122 11432.116 15699.765 1121.3538 1.8265038e-09 3.3833176e-09 -13.629841 11425.122 11432.116 15699.765 1121.3538 1.8265038e-09 3.3833176e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0047951551 -13.62987 10021.907 10027.944 14161.263 1122.1443 3.5157943e-10 2.223757e-10 -13.62987 10021.907 10027.944 14161.263 1122.1443 3.5157943e-10 2.223757e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0047644952 -13.629916 8620.2191 8627.3566 12620.925 1121.0456 -6.7442698e-10 -4.303715e-10 -13.629916 8620.2191 8627.3566 12620.925 1121.0456 -6.7442698e-10 -4.303715e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0047349549 -13.629951 7224.2434 7230.9573 11091.645 1121.5726 -6.8161151e-10 1.8738965e-09 -13.629951 7224.2434 7230.9573 11091.645 1121.5726 -6.8161151e-10 1.8738965e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0046911356 -13.629978 5833.7221 5840.1694 9565.1389 1121.908 -3.8316e-10 -1.4683346e-09 -13.629978 5833.7221 5840.1694 9565.1389 1121.908 -3.8316e-10 -1.4683346e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.004659494 -13.629997 4447.7451 4453.6199 8041.6437 1119.984 5.1639605e-10 1.6819923e-09 -13.629997 4447.7451 4453.6199 8041.6437 1119.984 5.1639605e-10 1.6819923e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0046270889 -13.630015 3062.3225 3069.2289 6526.2011 1121.17 8.8315629e-11 9.1299977e-10 -13.630015 3062.3225 3069.2289 6526.2011 1121.17 8.8315629e-11 9.1299977e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.004593263 -13.630025 1685.69 1691.8595 5015.1478 1120.5349 -3.0928715e-10 1.5796086e-09 -13.630025 1685.69 1691.8595 5015.1478 1120.5349 -3.0928715e-10 1.5796086e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0045528086 -13.630039 311.28255 317.45018 3505.6027 1119.8106 1.1995108e-09 -2.4944866e-09 -13.630039 311.28255 317.45018 3505.6027 1119.8106 1.1995108e-09 -2.4944866e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0045212863 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 2.4116297e-10 5.01329e-09 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 2.4116297e-10 5.01329e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0044897401 -13.630028 -2426.7842 -2418.2767 507.79996 1121.2068 1.1430824e-09 2.0097613e-09 -13.630028 -2426.7842 -2418.2767 507.79996 1121.2068 1.1430824e-09 2.0097613e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0044531869 -13.630031 -3788.7291 -3783.5107 -987.98708 1121.0447 -4.5578312e-10 2.021763e-09 -13.630031 -3788.7291 -3783.5107 -987.98708 1121.0447 -4.5578312e-10 2.021763e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0044156311 -13.630016 -5145.6355 -5142.0204 -2474.822 1119.9788 -1.5476283e-10 1.9990963e-09 -13.630016 -5145.6355 -5142.0204 -2474.822 1119.9788 -1.5476283e-10 1.9990963e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0043829826 -13.62999 -6498.22 -6494.876 -3958.5033 1121.0896 2.5548368e-10 -4.056254e-09 -13.62999 -6498.22 -6494.876 -3958.5033 1121.0896 2.5548368e-10 -4.056254e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0043526397 -13.629974 -7851.4961 -7843.6125 -5438.5087 1119.7075 -9.206366e-10 -2.5254424e-09 -13.629974 -7851.4961 -7843.6125 -5438.5087 1119.7075 -9.206366e-10 -2.5254424e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0043137523 -13.629954 -9198.836 -9190.5195 -6911.3122 1119.3297 1.5986368e-10 1.7672425e-09 -13.629954 -9198.836 -9190.5195 -6911.3122 1119.3297 1.5986368e-10 1.7672425e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0042780145 -13.62992 -10538.276 -10533.915 -8381.9066 1120.6757 -1.0454799e-09 8.0618503e-10 -13.62992 -10538.276 -10533.915 -8381.9066 1120.6757 -1.0454799e-09 8.0618503e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0042466967 -13.629872 -11873.918 -11865.816 -9844.9748 1119.139 -4.091482e-10 -1.2118284e-09 -13.629872 -11873.918 -11865.816 -9844.9748 1119.139 -4.091482e-10 -1.2118284e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0042210488 -13.62984 -13207.436 -13199.839 -11304.647 1119.2751 1.2605343e-09 1.5303252e-09 -13.62984 -13207.436 -13199.839 -11304.647 1119.2751 1.2605343e-09 1.5303252e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0041788709 -13.629805 -14537.626 -14531.671 -12762.703 1117.9556 -1.5086926e-09 -4.3836942e-09 -13.629805 -14537.626 -14531.671 -12762.703 1117.9556 -1.5086926e-09 -4.3836942e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0041414347 -13.629741 -15859.401 -15853.437 -14211.801 1117.6243 -8.7583352e-10 1.0052985e-09 -13.629741 -15859.401 -15853.437 -14211.801 1117.6243 -8.7583352e-10 1.0052985e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0041175141 -13.62968 -17179.82 -17173.964 -15655.777 1115.9403 9.0501368e-10 2.4648253e-10 -13.62968 -17179.82 -17173.964 -15655.777 1115.9403 9.0501368e-10 2.4648253e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0040853284 -13.629633 -18496.538 -18489.418 -17100.668 1116.1154 -1.7161156e-09 -4.0711649e-11 -13.629633 -18496.538 -18489.418 -17100.668 1116.1154 -1.7161156e-09 -4.0711649e-11 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0040422529 -13.629564 -19806.376 -19800.513 -18536.18 1115.736 4.666656e-10 1.4923336e-09 -13.629564 -19806.376 -19800.513 -18536.18 1115.736 4.666656e-10 1.4923336e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0040157269 -13.629489 -21113.132 -21107.79 -19967.373 1115.5871 6.6662204e-10 1.0244723e-09 -13.629489 -21113.132 -21107.79 -19967.373 1115.5871 6.6662204e-10 1.0244723e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0039833667 -13.629417 -22418.232 -22409.009 -21395.907 1114.7707 -1.4117256e-09 -4.1640782e-09 -13.629417 -22418.232 -22409.009 -21395.907 1114.7707 -1.4117256e-09 -4.1640782e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0039491032 -13.629342 -23715.698 -23709.78 -22820.03 1115.0482 1.6218092e-10 4.5860122e-09 -13.629342 -23715.698 -23709.78 -22820.03 1115.0482 1.6218092e-10 4.5860122e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0039137107 -13.629257 -25010.621 -25005.173 -24237.152 1114.8325 -3.2625511e-10 7.8026981e-10 -13.629257 -25010.621 -25005.173 -24237.152 1114.8325 -3.2625511e-10 7.8026981e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.0038827028 -13.629159 -26299.965 -26292.843 -25645.028 1113.3152 -7.6449821e-10 -1.9636894e-09 -13.629159 -26299.965 -26292.843 -25645.028 1113.3152 -7.6449821e-10 -1.9636894e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 109 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0.00385026 -13.629072 -27588.213 -27583.07 -27052.783 1116.1585 -1.2854968e-10 -2.5322474e-09 -13.629072 -27588.213 -27583.07 -27052.783 1116.1585 -1.2854968e-10 -2.5322474e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.746613008631292985 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 109 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 109 0 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -5.2568876e-10 2.801511e-09 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -5.2568876e-10 2.801511e-09 110 0 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -1.6820287e-09 2.7407546e-09 -13.630038 -1062.7063 -1054.4546 2003.921 1120.8697 -1.6820287e-09 2.7407546e-09 Loop time of 0.00793156 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300380598628 -13.6300380598628 -13.6300380598628 Force two-norm initial, final = 0.077942667 0.077942667 Force max component initial, final = 0.055457866 0.055457866 Final line search alpha, max atom move = 7.0436356e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057164 | 0.0057164 | 0.0057164 | 0.0 | 72.07 Bond | 2.053e-06 | 2.053e-06 | 2.053e-06 | 0.0 | 0.03 Kspace | 1.062e-05 | 1.062e-05 | 1.062e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 12.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.303e-06 | 1.303e-06 | 1.303e-06 | 0.0 | 0.02 Other | | 0.00121 | | | 15.26 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 110 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 110 0.0045212863 -13.630038 -1062.7065 -1054.4546 2003.921 1120.8697 -7.1873275e-10 2.9995751e-09 -13.630038 -1062.7065 -1054.4546 2003.921 1120.8697 -7.1873275e-10 2.9995751e-09 111 0.0045220175 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.0898922e-09 -6.3295296e-10 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.0898922e-09 -6.3295296e-10 Loop time of 0.00197167 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300380598628 -13.6300380598628 -13.6300386883507 Force two-norm initial, final = 0.0091512717 0.0091623386 Force max component initial, final = 0.0045212863 0.0045220175 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 | 0.0016319 | 0.0016319 | 0.0016319 | 0.0 | 82.77 Bond | 6.12e-07 | 6.12e-07 | 6.12e-07 | 0.0 | 0.03 Kspace | 3.196e-06 | 3.196e-06 | 3.196e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029276 | 0.00029276 | 0.00029276 | 0.0 | 14.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.321e-05 | | | 2.19 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0052208008 -13.629048 27164.743 27171.022 32974.108 1124.7678 -1.5919329e-10 -1.7776744e-09 -13.629048 27164.743 27171.022 32974.108 1124.7678 -1.5919329e-10 -1.7776744e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0051860512 -13.629145 25711.79 25717.806 31377.801 1124.2691 -8.0217066e-10 2.2526198e-09 -13.629145 25711.79 25717.806 31377.801 1124.2691 -8.0217066e-10 2.2526198e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0051529335 -13.629229 24263.448 24270.251 29789.574 1124.1618 9.1150997e-10 5.2021477e-10 -13.629229 24263.448 24270.251 29789.574 1124.1618 9.1150997e-10 5.2021477e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0051163496 -13.629322 22817.959 22825.143 28203.898 1124.2306 -5.762667e-10 1.3705105e-09 -13.629322 22817.959 22825.143 28203.898 1124.2306 -5.762667e-10 1.3705105e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0050775992 -13.629413 21378.92 21385.39 26621.3 1124.2367 -4.549626e-10 -1.8389136e-09 -13.629413 21378.92 21385.39 26621.3 1124.2367 -4.549626e-10 -1.8389136e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0050436031 -13.629481 19944.083 19950.642 25047.93 1123.1606 -6.7415518e-10 1.8070276e-10 -13.629481 19944.083 19950.642 25047.93 1123.1606 -6.7415518e-10 1.8070276e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0050139529 -13.629542 18513.57 18520.911 23478.792 1123.3127 5.0973674e-10 1.7723263e-09 -13.629542 18513.57 18520.911 23478.792 1123.3127 5.0973674e-10 1.7723263e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0049745533 -13.629633 17085.111 17091.906 21909.319 1123.769 6.5399583e-11 3.235348e-09 -13.629633 17085.111 17091.906 21909.319 1123.769 6.5399583e-11 3.235348e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.004938587 -13.629688 15664.804 15671.008 20351.836 1122.4413 2.7046695e-10 1.4373837e-09 -13.629688 15664.804 15671.008 20351.836 1122.4413 2.7046695e-10 1.4373837e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0049043933 -13.629727 14248.597 14254.776 18798.013 1121.7606 8.2218719e-10 6.3102424e-10 -13.629727 14248.597 14254.776 18798.013 1121.7606 8.2218719e-10 6.3102424e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0048736708 -13.629796 12832.109 12840.347 17244.194 1123.2223 -4.6490523e-10 1.3585288e-09 -13.629796 12832.109 12840.347 17244.194 1123.2223 -4.6490523e-10 1.3585288e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0048345784 -13.629842 11424.909 11432.103 15699.574 1121.3794 2.32448e-10 4.0098829e-09 -13.629842 11424.909 11432.103 15699.574 1121.3794 2.32448e-10 4.0098829e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0047973551 -13.629871 10021.702 10027.722 14161.151 1122.1603 1.6289646e-09 -2.0041741e-09 -13.629871 10021.702 10027.722 14161.151 1122.1603 1.6289646e-09 -2.0041741e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.004765672 -13.629917 8620.0164 8627.3179 12620.896 1120.9502 4.1781781e-10 -1.8807312e-09 -13.629917 8620.0164 8627.3179 12620.896 1120.9502 4.1781781e-10 -1.8807312e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0047363524 -13.62995 7224.3735 7231.2101 11091.744 1121.4967 -1.2208078e-09 -5.4709918e-09 -13.62995 7224.3735 7231.2101 11091.744 1121.4967 -1.2208078e-09 -5.4709918e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0046930631 -13.629977 5833.8762 5840.1982 9565.1102 1121.9472 3.73961e-10 -8.8954793e-10 -13.629977 5833.8762 5840.1982 9565.1102 1121.9472 3.73961e-10 -8.8954793e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0046588604 -13.629998 4447.5867 4453.5645 8041.8072 1119.9266 -3.7577027e-11 -2.6313025e-09 -13.629998 4447.5867 4453.5645 8041.8072 1119.9266 -3.7577027e-11 -2.6313025e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0046285806 -13.630015 3062.1713 3069.1686 6526.2175 1121.0346 -8.0926153e-10 1.7150142e-09 -13.630015 3062.1713 3069.1686 6526.2175 1121.0346 -8.0926153e-10 1.7150142e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0045931578 -13.630025 1685.5644 1691.8013 5015.1335 1120.5249 -6.6153221e-11 -6.7551846e-11 -13.630025 1685.5644 1691.8013 5015.1335 1120.5249 -6.6153221e-11 -6.7551846e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.004552907 -13.630038 311.51114 317.64164 3505.6792 1119.7775 2.6704806e-09 4.8359948e-09 -13.630038 311.51114 317.64164 3505.6792 1119.7775 2.6704806e-09 4.8359948e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0045220175 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.3910651e-09 -8.7085539e-10 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.3910651e-09 -8.7085539e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0044906299 -13.630027 -2426.8842 -2418.2252 507.72384 1121.19 1.038412e-09 5.1817445e-09 -13.630027 -2426.8842 -2418.2252 507.72384 1121.19 1.038412e-09 5.1817445e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0044562409 -13.630031 -3788.8451 -3783.5593 -988.15781 1121.0316 -1.067163e-09 -1.1625963e-09 -13.630031 -3788.8451 -3783.5593 -988.15781 1121.0316 -1.067163e-09 -1.1625963e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0044176156 -13.630017 -5145.8026 -5142.2212 -2474.922 1119.9807 -9.6637445e-10 -2.0822498e-09 -13.630017 -5145.8026 -5142.2212 -2474.922 1119.9807 -9.6637445e-10 -2.0822498e-09 Loop time of 4.71e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0043857358 -13.629989 -6498.1675 -6494.6589 -3958.4737 1121.004 -7.7173582e-10 -2.4846314e-09 -13.629989 -6498.1675 -6494.6589 -3958.4737 1121.004 -7.7173582e-10 -2.4846314e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0043539905 -13.629975 -7851.6437 -7843.6241 -5438.4931 1119.6151 -1.5119571e-10 -5.8019935e-10 -13.629975 -7851.6437 -7843.6241 -5438.4931 1119.6151 -1.5119571e-10 -5.8019935e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0043164792 -13.629954 -9198.7654 -9190.4932 -6911.3174 1119.3979 -9.256089e-10 6.9558346e-10 -13.629954 -9198.7654 -9190.4932 -6911.3174 1119.3979 -9.256089e-10 6.9558346e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.004281336 -13.62992 -10538.237 -10533.828 -8381.8891 1120.6727 -6.6502111e-10 4.0718727e-10 -13.62992 -10538.237 -10533.828 -8381.8891 1120.6727 -6.6502111e-10 4.0718727e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0042460124 -13.629872 -11874.018 -11865.882 -9845.2859 1119.0522 6.2096018e-11 -1.9188421e-09 -13.629872 -11874.018 -11865.882 -9845.2859 1119.0522 6.2096018e-11 -1.9188421e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0042216608 -13.629841 -13207.491 -13199.894 -11304.873 1119.2788 -4.9132804e-10 -5.0748733e-10 -13.629841 -13207.491 -13199.894 -11304.873 1119.2788 -4.9132804e-10 -5.0748733e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0041817382 -13.629805 -14537.509 -14531.509 -12762.618 1117.9699 6.8220624e-10 -7.8702982e-10 -13.629805 -14537.509 -14531.509 -12762.618 1117.9699 6.8220624e-10 -7.8702982e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0041451877 -13.629741 -15859.421 -15853.285 -14211.716 1117.6186 -1.3141257e-11 7.8290545e-10 -13.629741 -15859.421 -15853.285 -14211.716 1117.6186 -1.3141257e-11 7.8290545e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0041186529 -13.62968 -17179.814 -17173.887 -15655.883 1115.8113 -3.3534102e-10 2.0006263e-09 -13.62968 -17179.814 -17173.887 -15655.883 1115.8113 -3.3534102e-10 2.0006263e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0040870784 -13.629633 -18496.763 -18489.49 -17100.519 1115.9777 -3.7663547e-10 3.0694011e-09 -13.629633 -18496.763 -18489.49 -17100.519 1115.9777 -3.7663547e-10 3.0694011e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0040463229 -13.629564 -19806.36 -19800.475 -18536.153 1115.7906 1.3422516e-09 -3.0849013e-09 -13.629564 -19806.36 -19800.475 -18536.153 1115.7906 1.3422516e-09 -3.0849013e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0040152708 -13.629488 -21112.941 -21107.717 -19967.245 1115.502 2.2495925e-09 2.8203347e-09 -13.629488 -21112.941 -21107.717 -19967.245 1115.502 2.2495925e-09 2.8203347e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0039846308 -13.629417 -22418.051 -22408.958 -21395.859 1114.6893 4.7776074e-10 -2.6802284e-09 -13.629417 -22418.051 -22408.958 -21395.859 1114.6893 4.7776074e-10 -2.6802284e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0039500376 -13.629343 -23716.032 -23709.874 -22820.065 1115.0288 -3.5435503e-10 3.4097711e-09 -13.629343 -23716.032 -23709.874 -22820.065 1115.0288 -3.5435503e-10 3.4097711e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0039163073 -13.629257 -25010.528 -25005.212 -24236.88 1114.9366 2.5059738e-10 1.8958106e-09 -13.629257 -25010.528 -25005.212 -24236.88 1114.9366 2.5059738e-10 1.8958106e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0038844465 -13.629159 -26300.029 -26292.874 -25645.124 1113.2974 1.765613e-09 2.9170414e-09 -13.629159 -26300.029 -26292.874 -25645.124 1113.2974 1.765613e-09 2.9170414e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 111 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0.0038518753 -13.629072 -27588.341 -27583.238 -27052.9 1116.1509 7.6623831e-10 1.5752926e-09 -13.629072 -27588.341 -27583.238 -27052.9 1116.1509 7.6623831e-10 1.5752926e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.781697630934559129 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 111 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 111 0 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.0612111e-09 2.9094677e-10 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.0612111e-09 2.9094677e-10 112 0 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.2188149e-09 -1.0249118e-10 -13.630039 -1062.8109 -1054.4144 2003.8802 1120.7297 -1.2188149e-09 -1.0249118e-10 Loop time of 0.00792519 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300386883701 -13.6300386883701 -13.6300386883701 Force two-norm initial, final = 0.077940482 0.077940482 Force max component initial, final = 0.055456735 0.055456735 Final line search alpha, max atom move = 7.0437792e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057075 | 0.0057075 | 0.0057075 | 0.0 | 72.02 Bond | 2.034e-06 | 2.034e-06 | 2.034e-06 | 0.0 | 0.03 Kspace | 1.064e-05 | 1.064e-05 | 1.064e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010019 | 0.0010019 | 0.0010019 | 0.0 | 12.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.292e-06 | 1.292e-06 | 1.292e-06 | 0.0 | 0.02 Other | | 0.001202 | | | 15.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 112 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 112 0.0045220175 -13.630039 -1062.8111 -1054.4144 2003.8802 1120.7297 -1.2088227e-09 -1.7088076e-10 -13.630039 -1062.8111 -1054.4144 2003.8802 1120.7297 -1.2088227e-09 -1.7088076e-10 113 0.0045232365 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 5.0416747e-10 3.1544781e-09 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 5.0416747e-10 3.1544781e-09 Loop time of 0.00198337 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300386883701 -13.6300386883701 -13.630038191621 Force two-norm initial, final = 0.0091619506 0.0091742943 Force max component initial, final = 0.0045220175 0.0045232365 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 | 0.0016438 | 0.0016438 | 0.0016438 | 0.0 | 82.88 Bond | 6.32e-07 | 6.32e-07 | 6.32e-07 | 0.0 | 0.03 Kspace | 3.256e-06 | 3.256e-06 | 3.256e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029313 | 0.00029313 | 0.00029313 | 0.0 | 14.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.257e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.005220819 -13.629048 27164.803 27171.114 32974.094 1124.6788 3.8358867e-10 -5.124871e-09 -13.629048 27164.803 27171.114 32974.094 1124.6788 3.8358867e-10 -5.124871e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0051864037 -13.629144 25711.877 25718.07 31378.059 1124.3246 9.1746978e-10 -1.4618332e-09 -13.629144 25711.877 25718.07 31378.059 1124.3246 9.1746978e-10 -1.4618332e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0051533565 -13.62923 24263.467 24270.255 29789.502 1124.1807 7.9319029e-10 1.6981121e-09 -13.62923 24263.467 24270.255 29789.502 1124.1807 7.9319029e-10 1.6981121e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0051170122 -13.629321 22818.271 22825.16 28204.07 1124.1434 1.0287657e-09 1.8645481e-09 -13.629321 22818.271 22825.16 28204.07 1124.1434 1.0287657e-09 1.8645481e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0050797828 -13.629413 21378.801 21385.27 26621.423 1123.9102 -9.248498e-10 -4.6564829e-10 -13.629413 21378.801 21385.27 26621.423 1123.9102 -9.248498e-10 -4.6564829e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0050466978 -13.62948 19944.401 19950.827 25048.259 1123.0378 -5.2722308e-10 -2.0907479e-09 -13.62948 19944.401 19950.827 25048.259 1123.0378 -5.2722308e-10 -2.0907479e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0050153342 -13.629541 18513.755 18520.86 23479.025 1123.1656 -6.3704488e-10 2.1637888e-09 -13.629541 18513.755 18520.86 23479.025 1123.1656 -6.3704488e-10 2.1637888e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0049755944 -13.629633 17085.227 17091.883 21909.282 1123.6486 -4.0503927e-10 4.7783125e-09 -13.629633 17085.227 17091.883 21909.282 1123.6486 -4.0503927e-10 4.7783125e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0049412529 -13.629687 15664.755 15671.036 20351.859 1122.3019 -6.5943455e-10 2.7552606e-09 -13.629687 15664.755 15671.036 20351.859 1122.3019 -6.5943455e-10 2.7552606e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0049067262 -13.629726 14248.738 14254.832 18798.081 1121.8371 1.307468e-09 2.5002822e-09 -13.629726 14248.738 14254.832 18798.081 1121.8371 1.307468e-09 2.5002822e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0048752014 -13.629795 12832.263 12840.399 17244.354 1123.0361 -6.3319115e-10 4.7283158e-09 -13.629795 12832.263 12840.399 17244.354 1123.0361 -6.3319115e-10 4.7283158e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0048339371 -13.629843 11424.97 11431.955 15699.558 1121.2279 -8.7115393e-11 2.0993397e-09 -13.629843 11424.97 11431.955 15699.558 1121.2279 -8.7115393e-11 2.0993397e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0047987061 -13.629871 10022.008 10027.854 14161.282 1122.0683 2.1000713e-10 8.3454527e-10 -13.629871 10022.008 10027.854 14161.282 1122.0683 2.1000713e-10 8.3454527e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0047664818 -13.629916 8620.2298 8627.3129 12620.971 1121.0048 4.4753205e-10 3.4441203e-09 -13.629916 8620.2298 8627.3129 12620.971 1121.0048 4.4753205e-10 3.4441203e-09 Loop time of 5.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0047363262 -13.62995 7224.5817 7231.0546 11091.728 1121.3925 -1.5764912e-10 4.9857117e-10 -13.62995 7224.5817 7231.0546 11091.728 1121.3925 -1.5764912e-10 4.9857117e-10 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0046945875 -13.629978 5833.8338 5840.1381 9565.1324 1121.8795 5.509019e-10 9.0582482e-11 -13.629978 5833.8338 5840.1381 9565.1324 1121.8795 5.509019e-10 9.0582482e-11 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0046599097 -13.629999 4447.3646 4453.4849 8041.6101 1119.8658 6.7579872e-10 6.8659107e-10 -13.629999 4447.3646 4453.4849 8041.6101 1119.8658 6.7579872e-10 6.8659107e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0046288876 -13.630016 3061.9736 3069.0881 6526.0613 1121.0749 6.6390165e-10 -1.1976192e-09 -13.630016 3061.9736 3069.0881 6526.0613 1121.0749 6.6390165e-10 -1.1976192e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0045948674 -13.630026 1685.2792 1691.905 5015.098 1120.4343 4.8790189e-10 -1.2565671e-09 -13.630026 1685.2792 1691.905 5015.098 1120.4343 4.8790189e-10 -1.2565671e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0045548853 -13.630039 311.2558 317.58894 3505.7166 1119.6883 -4.7844637e-10 -9.3933658e-10 -13.630039 311.2558 317.58894 3505.7166 1119.6883 -4.7844637e-10 -9.3933658e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0045232365 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 9.3489214e-10 4.4818062e-09 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 9.3489214e-10 4.4818062e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0044937773 -13.630028 -2426.8427 -2418.2982 507.73552 1121.1989 -4.8408692e-10 2.0511708e-09 -13.630028 -2426.8427 -2418.2982 507.73552 1121.1989 -4.8408692e-10 2.0511708e-09 Loop time of 4.91e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0044561053 -13.630031 -3788.8309 -3783.5684 -987.99125 1121.1321 -1.6132198e-09 -2.7449586e-09 -13.630031 -3788.8309 -3783.5684 -987.99125 1121.1321 -1.6132198e-09 -2.7449586e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0044198472 -13.630017 -5145.8952 -5142.1109 -2474.9713 1119.7633 -6.4790032e-11 7.9506488e-10 -13.630017 -5145.8952 -5142.1109 -2474.9713 1119.7633 -6.4790032e-11 7.9506488e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0043866517 -13.629989 -6498.0943 -6494.7516 -3958.4484 1121.0817 -4.0538991e-10 1.2109744e-09 -13.629989 -6498.0943 -6494.7516 -3958.4484 1121.0817 -4.0538991e-10 1.2109744e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0043564227 -13.629974 -7851.4524 -7843.6252 -5438.4419 1119.7119 1.1031645e-09 5.7460735e-09 -13.629974 -7851.4524 -7843.6252 -5438.4419 1119.7119 1.1031645e-09 5.7460735e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0043167315 -13.629954 -9198.9045 -9190.6249 -6911.3794 1119.3529 -6.0882965e-10 1.8662149e-09 -13.629954 -9198.9045 -9190.6249 -6911.3794 1119.3529 -6.0882965e-10 1.8662149e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0042819769 -13.629921 -10538.473 -10534.1 -8382.0853 1120.714 -5.8449785e-10 -8.513889e-11 -13.629921 -10538.473 -10534.1 -8382.0853 1120.714 -5.8449785e-10 -8.513889e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0042506632 -13.629872 -11874.156 -11865.702 -9845.1265 1119.1175 -1.6558372e-09 2.8171565e-10 -13.629872 -11874.156 -11865.702 -9845.1265 1119.1175 -1.6558372e-09 2.8171565e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0042230154 -13.62984 -13207.496 -13199.779 -11304.782 1119.2401 5.6033287e-10 6.8433797e-09 -13.62984 -13207.496 -13199.779 -11304.782 1119.2401 5.6033287e-10 6.8433797e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0041830289 -13.629805 -14537.47 -14531.591 -12762.557 1117.9355 6.8398595e-10 1.3454044e-09 -13.629805 -14537.47 -14531.591 -12762.557 1117.9355 6.8398595e-10 1.3454044e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0041472749 -13.62974 -15859.408 -15853.139 -14211.785 1117.6111 3.3416679e-10 -2.0340035e-10 -13.62974 -15859.408 -15853.139 -14211.785 1117.6111 3.3416679e-10 -2.0340035e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0041205862 -13.62968 -17179.79 -17173.839 -15655.916 1115.8153 -7.1549551e-10 -6.2224727e-10 -13.62968 -17179.79 -17173.839 -15655.916 1115.8153 -7.1549551e-10 -6.2224727e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0040879758 -13.629632 -18496.689 -18489.433 -17100.669 1116.1002 2.3018199e-10 4.5391222e-09 -13.629632 -18496.689 -18489.433 -17100.669 1116.1002 2.3018199e-10 4.5391222e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0040465516 -13.629564 -19806.411 -19800.481 -18536.036 1115.778 -5.0858873e-10 -8.2055449e-10 -13.629564 -19806.411 -19800.481 -18536.036 1115.778 -5.0858873e-10 -8.2055449e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0040179679 -13.629489 -21113.235 -21107.725 -19967.235 1115.5195 5.320786e-10 2.2077696e-09 -13.629489 -21113.235 -21107.725 -19967.235 1115.5195 5.320786e-10 2.2077696e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0039873828 -13.629417 -22418.238 -22409.043 -21395.802 1114.763 -1.1575972e-09 -1.0335247e-09 -13.629417 -22418.238 -22409.043 -21395.802 1114.763 -1.1575972e-09 -1.0335247e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0039527412 -13.629343 -23716.089 -23709.8 -22820.078 1114.9446 -2.9223508e-10 6.9925786e-10 -13.629343 -23716.089 -23709.8 -22820.078 1114.9446 -2.9223508e-10 6.9925786e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0039177224 -13.629257 -25010.553 -25005.146 -24236.957 1114.7986 1.0433501e-09 3.6366133e-09 -13.629257 -25010.553 -25005.146 -24236.957 1114.7986 1.0433501e-09 3.6366133e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0038866671 -13.62916 -26300.117 -26292.943 -25645.307 1113.2633 -7.2833051e-10 1.1467225e-09 -13.62916 -26300.117 -26292.943 -25645.307 1113.2633 -7.2833051e-10 1.1467225e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 113 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0.0038752254 -13.629072 -27588.236 -27583.264 -27052.926 1116.2597 1.3973856e-09 2.0938047e-09 -13.629072 -27588.236 -27583.264 -27052.926 1116.2597 1.3973856e-09 2.0938047e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.738472444709415754 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 113 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 113 0 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 1.5779093e-09 4.1393447e-09 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 1.5779093e-09 4.1393447e-09 114 0 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 1.6432914e-09 3.5480337e-09 -13.630038 -1062.7348 -1054.3383 2003.8577 1120.7516 1.6432914e-09 3.5480337e-09 Loop time of 0.0079454 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300381916016 -13.6300381916016 -13.6300381916016 Force two-norm initial, final = 0.077938779 0.077938779 Force max component initial, final = 0.055456113 0.055456113 Final line search alpha, max atom move = 7.0438583e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057308 | 0.0057308 | 0.0057308 | 0.0 | 72.13 Bond | 2.003e-06 | 2.003e-06 | 2.003e-06 | 0.0 | 0.03 Kspace | 1.0701e-05 | 1.0701e-05 | 1.0701e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099024 | 0.00099024 | 0.00099024 | 0.0 | 12.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.342e-06 | 1.342e-06 | 1.342e-06 | 0.0 | 0.02 Other | | 0.00121 | | | 15.23 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 114 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 114 0.0045232365 -13.630038 -1062.7351 -1054.3383 2003.8577 1120.7516 1.1510766e-09 4.2781477e-09 -13.630038 -1062.7351 -1054.3383 2003.8577 1120.7516 1.1510766e-09 4.2781477e-09 115 0.0045256063 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -6.224252e-10 -2.3625774e-09 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -6.224252e-10 -2.3625774e-09 Loop time of 0.00198687 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300381916016 -13.6300381916016 -13.6300387882841 Force two-norm initial, final = 0.0091747095 0.009188881 Force max component initial, final = 0.0045232365 0.0045256063 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 | 0.0016395 | 0.0016395 | 0.0016395 | 0.0 | 82.52 Bond | 6.52e-07 | 6.52e-07 | 6.52e-07 | 0.0 | 0.03 Kspace | 3.175e-06 | 3.175e-06 | 3.175e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030091 | 0.00030091 | 0.00030091 | 0.0 | 15.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.264e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0052220316 -13.629048 27164.735 27171.14 32974.188 1124.5824 -2.9361867e-10 1.8587809e-09 -13.629048 27164.735 27171.14 32974.188 1124.5824 -2.9361867e-10 1.8587809e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0051871487 -13.629145 25711.884 25717.745 31377.929 1124.1842 -6.2947719e-10 -1.1852428e-09 -13.629145 25711.884 25717.745 31377.929 1124.1842 -6.2947719e-10 -1.1852428e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0051553019 -13.62923 24263.426 24270.301 29789.696 1123.9777 3.9914869e-10 -1.8814415e-09 -13.62923 24263.426 24270.301 29789.696 1123.9777 3.9914869e-10 -1.8814415e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0051169323 -13.62932 22818.317 22825.31 28204.266 1124.1191 8.6467384e-10 3.4534497e-09 -13.62932 22818.317 22825.31 28204.266 1124.1191 8.6467384e-10 3.4534497e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0050799399 -13.629412 21378.979 21385.45 26621.421 1123.9789 -1.3554269e-10 -5.7348601e-10 -13.629412 21378.979 21385.45 26621.421 1123.9789 -1.3554269e-10 -5.7348601e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0050475702 -13.629481 19944.289 19950.804 25047.969 1122.9019 8.2164255e-10 1.6823389e-09 -13.629481 19944.289 19950.804 25047.969 1122.9019 8.2164255e-10 1.6823389e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0050171081 -13.629541 18513.79 18520.953 23478.917 1123.0523 -1.3258768e-09 2.6586518e-09 -13.629541 18513.79 18520.953 23478.917 1123.0523 -1.3258768e-09 2.6586518e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0049761052 -13.629633 17085.359 17091.916 21909.42 1123.5857 5.1643285e-10 6.576608e-09 -13.629633 17085.359 17091.916 21909.42 1123.5857 5.1643285e-10 6.576608e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0049424631 -13.629686 15664.913 15671.102 20351.991 1122.3267 -1.2754701e-09 -6.0373709e-09 -13.629686 15664.913 15671.102 20351.991 1122.3267 -1.2754701e-09 -6.0373709e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0049055303 -13.629725 14248.851 14254.786 18798.158 1121.6454 -1.3377462e-09 -1.1915387e-09 -13.629725 14248.851 14254.786 18798.158 1121.6454 -1.3377462e-09 -1.1915387e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0048747822 -13.629797 12831.999 12840.26 17244.159 1123.1284 5.3197192e-10 -1.1515081e-09 -13.629797 12831.999 12840.26 17244.159 1123.1284 5.3197192e-10 -1.1515081e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0048359656 -13.629842 11425.077 11432.151 15699.814 1121.2022 1.9646104e-09 1.6238617e-09 -13.629842 11425.077 11432.151 15699.814 1121.2022 1.9646104e-09 1.6238617e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0048000115 -13.629871 10021.882 10027.818 14161.178 1122.0688 6.7262729e-10 2.5199021e-09 -13.629871 10021.882 10027.818 14161.178 1122.0688 6.7262729e-10 2.5199021e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0047685466 -13.629916 8620.323 8627.113 12620.869 1121.0741 3.0016671e-10 -1.7269509e-09 -13.629916 8620.323 8627.113 12620.869 1121.0741 3.0016671e-10 -1.7269509e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0047388911 -13.629949 7224.6636 7231.3003 11091.823 1121.2958 -1.6035688e-09 1.6673681e-09 -13.629949 7224.6636 7231.3003 11091.823 1121.2958 -1.6035688e-09 1.6673681e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0046961327 -13.629978 5833.8273 5840.0348 9565.0942 1121.7146 -3.0424577e-10 -1.2703812e-09 -13.629978 5833.8273 5840.0348 9565.0942 1121.7146 -3.0424577e-10 -1.2703812e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0046617386 -13.629998 4447.6543 4453.4184 8041.6757 1119.9282 -2.2449385e-12 4.0819147e-09 -13.629998 4447.6543 4453.4184 8041.6757 1119.9282 -2.2449385e-12 4.0819147e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0046323397 -13.630015 3062.3299 3069.3583 6526.2215 1121.0283 -3.1729611e-10 -2.8426381e-09 -13.630015 3062.3299 3069.3583 6526.2215 1121.0283 -3.1729611e-10 -2.8426381e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0045962439 -13.630026 1685.3733 1691.9174 5015.0593 1120.3854 4.5131201e-10 -3.0965007e-11 -13.630026 1685.3733 1691.9174 5015.0593 1120.3854 4.5131201e-10 -3.0965007e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.004557645 -13.630038 311.54087 317.63457 3505.5956 1119.7118 -2.161656e-10 -3.2125947e-09 -13.630038 311.54087 317.63457 3505.5956 1119.7118 -2.161656e-10 -3.2125947e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0045256063 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -5.4368921e-10 -1.8010199e-09 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -5.4368921e-10 -1.8010199e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0044943025 -13.630028 -2426.9366 -2418.3356 507.74383 1121.2051 -1.8179554e-11 -5.0188725e-10 -13.630028 -2426.9366 -2418.3356 507.74383 1121.2051 -1.8179554e-11 -5.0188725e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0044571193 -13.630032 -3789.1413 -3783.5927 -988.12706 1120.8479 -5.0642489e-10 -5.4073902e-10 -13.630032 -3789.1413 -3783.5927 -988.12706 1120.8479 -5.0642489e-10 -5.4073902e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0044207612 -13.630016 -5145.7369 -5142.2805 -2474.9063 1119.8499 -5.1327029e-10 9.8255349e-10 -13.630016 -5145.7369 -5142.2805 -2474.9063 1119.8499 -5.1327029e-10 9.8255349e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0043878622 -13.629989 -6497.9948 -6494.6819 -3958.31 1121.0418 -6.8128779e-11 2.5463679e-09 -13.629989 -6497.9948 -6494.6819 -3958.31 1121.0418 -6.8128779e-11 2.5463679e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0043573523 -13.629973 -7851.2575 -7843.5727 -5438.3475 1119.6883 -4.3562908e-10 -3.3318911e-10 -13.629973 -7851.2575 -7843.5727 -5438.3475 1119.6883 -4.3562908e-10 -3.3318911e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0043171833 -13.629953 -9198.753 -9190.2 -6911.2224 1119.2629 1.1369951e-09 1.693873e-09 -13.629953 -9198.753 -9190.2 -6911.2224 1119.2629 1.1369951e-09 1.693873e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0042835736 -13.62992 -10538.268 -10533.758 -8381.9012 1120.6142 -6.9891674e-10 -3.5153068e-09 -13.62992 -10538.268 -10533.758 -8381.9012 1120.6142 -6.9891674e-10 -3.5153068e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0042508078 -13.629873 -11874.316 -11865.774 -9845.1322 1118.9752 -1.6190078e-10 -3.4257846e-09 -13.629873 -11874.316 -11865.774 -9845.1322 1118.9752 -1.6190078e-10 -3.4257846e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0042258388 -13.62984 -13207.404 -13199.804 -11304.861 1119.1862 9.7492393e-10 6.6654332e-10 -13.62984 -13207.404 -13199.804 -11304.861 1119.1862 9.7492393e-10 6.6654332e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0041835521 -13.629805 -14537.443 -14531.615 -12762.558 1117.8266 1.2552597e-09 3.6103181e-09 -13.629805 -14537.443 -14531.615 -12762.558 1117.8266 1.2552597e-09 3.6103181e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0041477165 -13.62974 -15859.23 -15853.184 -14211.67 1117.5578 -3.5461702e-10 1.8453017e-09 -13.62974 -15859.23 -15853.184 -14211.67 1117.5578 -3.5461702e-10 1.8453017e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0041204032 -13.62968 -17179.858 -17173.939 -15655.854 1115.725 -1.3398891e-10 2.0947073e-09 -13.62968 -17179.858 -17173.939 -15655.854 1115.725 -1.3398891e-10 2.0947073e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0040912472 -13.629633 -18496.733 -18489.41 -17100.53 1116.0094 -6.3421482e-10 -1.1733312e-10 -13.629633 -18496.733 -18489.41 -17100.53 1116.0094 -6.3421482e-10 -1.1733312e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0040479437 -13.629562 -19806.185 -19800.256 -18535.865 1115.5272 5.4200087e-10 4.431254e-09 -13.629562 -19806.185 -19800.256 -18535.865 1115.5272 5.4200087e-10 4.431254e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0040186126 -13.629489 -21113.154 -21107.686 -19967.253 1115.4266 8.76337e-10 6.6184872e-09 -13.629489 -21113.154 -21107.686 -19967.253 1115.4266 8.76337e-10 6.6184872e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0039873813 -13.629417 -22417.99 -22408.954 -21395.813 1114.7103 -2.7883593e-10 -2.222767e-09 -13.629417 -22417.99 -22408.954 -21395.813 1114.7103 -2.7883593e-10 -2.222767e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0039552915 -13.629343 -23715.722 -23709.867 -22820.206 1114.8805 -5.4678577e-10 2.5324392e-09 -13.629343 -23715.722 -23709.867 -22820.206 1114.8805 -5.4678577e-10 2.5324392e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0039310561 -13.629257 -25010.435 -25005.128 -24237.076 1114.7405 5.6245106e-10 3.5401321e-09 -13.629257 -25010.435 -25005.128 -24237.076 1114.7405 5.6245106e-10 3.5401321e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0039256542 -13.629159 -26299.936 -26292.829 -25645 1113.3557 -4.9150266e-10 9.2156072e-10 -13.629159 -26299.936 -26292.829 -25645 1113.3557 -4.9150266e-10 9.2156072e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 115 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0.0039173397 -13.629073 -27588.215 -27583.207 -27052.834 1116.1869 -7.3479669e-10 9.1059294e-10 -13.629073 -27588.215 -27583.207 -27052.834 1116.1869 -7.3479669e-10 9.1059294e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.817331070282421024 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 115 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 115 0 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -6.3144693e-11 -2.9463886e-09 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -6.3144693e-11 -2.9463886e-09 116 0 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -1.3717818e-10 -2.9496298e-09 -13.630039 -1063.0513 -1054.3643 2003.9636 1120.8197 -1.3717818e-10 -2.9496298e-09 Loop time of 0.00792087 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300387882841 -13.6300387882841 -13.6300387882841 Force two-norm initial, final = 0.077945439 0.077945439 Force max component initial, final = 0.055459044 0.055459044 Final line search alpha, max atom move = 7.043486e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057206 | 0.0057206 | 0.0057206 | 0.0 | 72.22 Bond | 2.014e-06 | 2.014e-06 | 2.014e-06 | 0.0 | 0.03 Kspace | 1.072e-05 | 1.072e-05 | 1.072e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098462 | 0.00098462 | 0.00098462 | 0.0 | 12.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.304e-06 | 1.304e-06 | 1.304e-06 | 0.0 | 0.02 Other | | 0.001202 | | | 15.17 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 116 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 116 0.0045256063 -13.630039 -1063.0516 -1054.3643 2003.9636 1120.8197 1.4006326e-10 -3.1025298e-09 -13.630039 -1063.0516 -1054.3643 2003.9636 1120.8197 1.4006326e-10 -3.1025298e-09 117 0.0045275585 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -1.0424897e-09 9.8885891e-10 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -1.0424897e-09 9.8885891e-10 Loop time of 0.00197923 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300387882841 -13.6300387882841 -13.6300386989265 Force two-norm initial, final = 0.009188881 0.0092011856 Force max component initial, final = 0.0045256063 0.0045275585 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 | 0.0016378 | 0.0016378 | 0.0016378 | 0.0 | 82.75 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 0.03 Kspace | 3.266e-06 | 3.266e-06 | 3.266e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029482 | 0.00029482 | 0.00029482 | 0.0 | 14.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.274e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0052227385 -13.629047 27164.78 27171.074 32974.143 1124.5593 1.2070935e-09 6.9548759e-10 -13.629047 27164.78 27171.074 32974.143 1124.5593 1.2070935e-09 6.9548759e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.005187584 -13.629144 25712.02 25717.981 31378.087 1124.1489 1.7702273e-10 7.2939369e-10 -13.629144 25712.02 25717.981 31378.087 1124.1489 1.7702273e-10 7.2939369e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.00515632 -13.62923 24263.266 24270.145 29789.647 1123.9128 -2.1910095e-11 2.3354168e-09 -13.62923 24263.266 24270.145 29789.647 1123.9128 -2.1910095e-11 2.3354168e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.005118691 -13.629322 22818.165 22825.145 28203.978 1124.0142 1.7543718e-09 3.932561e-09 -13.629322 22818.165 22825.145 28203.978 1124.0142 1.7543718e-09 3.932561e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.005081696 -13.629411 21379.053 21385.36 26621.646 1124.0279 5.1076102e-10 1.0328507e-09 -13.629411 21379.053 21385.36 26621.646 1124.0279 5.1076102e-10 1.0328507e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0050486689 -13.629481 19944.467 19950.704 25048.249 1122.7538 1.2397831e-09 -8.9876043e-10 -13.629481 19944.467 19950.704 25048.249 1122.7538 1.2397831e-09 -8.9876043e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0050164554 -13.62954 18513.835 18521.007 23478.984 1122.9885 3.7501917e-10 5.699328e-10 -13.62954 18513.835 18521.007 23478.984 1122.9885 3.7501917e-10 5.699328e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0049773684 -13.629634 17085.142 17091.99 21909.308 1123.409 -3.4242349e-10 -1.7798457e-09 -13.629634 17085.142 17091.99 21909.308 1123.409 -3.4242349e-10 -1.7798457e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.004941821 -13.629687 15664.999 15670.958 20351.819 1122.1604 -4.3062071e-10 -2.5383639e-09 -13.629687 15664.999 15670.958 20351.819 1122.1604 -4.3062071e-10 -2.5383639e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0049068849 -13.629725 14248.821 14254.697 18798.339 1121.6422 1.2647007e-09 -2.7095745e-09 -13.629725 14248.821 14254.697 18798.339 1121.6422 1.2647007e-09 -2.7095745e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0048769034 -13.629794 12832.488 12840.494 17244.389 1123.0579 -4.4958423e-10 1.2083281e-09 -13.629794 12832.488 12840.494 17244.389 1123.0579 -4.4958423e-10 1.2083281e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0048371089 -13.62984 11425.485 11432.251 15699.973 1121.1056 6.4340893e-10 1.8127581e-09 -13.62984 11425.485 11432.251 15699.973 1121.1056 6.4340893e-10 1.8127581e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0048000549 -13.629871 10021.735 10027.916 14161.103 1121.9347 -9.3515541e-10 3.0625004e-10 -13.629871 10021.735 10027.916 14161.103 1121.9347 -9.3515541e-10 3.0625004e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0047678724 -13.629915 8620.4363 8627.3545 12620.963 1120.7917 -1.2680705e-09 -1.3243449e-09 -13.629915 8620.4363 8627.3545 12620.963 1120.7917 -1.2680705e-09 -1.3243449e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0047394236 -13.629949 7224.5399 7231.0557 11091.694 1121.3931 3.7969537e-10 3.3763425e-09 -13.629949 7224.5399 7231.0557 11091.694 1121.3931 3.7969537e-10 3.3763425e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0046970297 -13.629978 5833.7976 5839.9661 9565.1139 1121.741 1.182482e-09 -8.9280343e-10 -13.629978 5833.7976 5839.9661 9565.1139 1121.741 1.182482e-09 -8.9280343e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0046632324 -13.629999 4447.5241 4453.3269 8041.5152 1119.6838 1.1697036e-10 -8.0447581e-10 -13.629999 4447.5241 4453.3269 8041.5152 1119.6838 1.1697036e-10 -8.0447581e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0046328945 -13.630015 3062.2597 3069.1908 6526.0281 1120.854 -7.6114481e-10 -1.5049838e-09 -13.630015 3062.2597 3069.1908 6526.0281 1120.854 -7.6114481e-10 -1.5049838e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0045982995 -13.630026 1685.4403 1691.7488 5015.0101 1120.296 -1.2913318e-10 -3.1370257e-10 -13.630026 1685.4403 1691.7488 5015.0101 1120.296 -1.2913318e-10 -3.1370257e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0045579476 -13.63004 311.06827 317.44617 3505.3485 1119.5765 -6.5333314e-10 1.3379968e-10 -13.63004 311.06827 317.44617 3505.3485 1119.5765 -6.5333314e-10 1.3379968e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0045275585 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -4.2043729e-10 1.3544613e-09 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -4.2043729e-10 1.3544613e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0044951596 -13.630028 -2427.0667 -2418.2356 507.79132 1121.2039 1.2164637e-09 -6.6007465e-10 -13.630028 -2427.0667 -2418.2356 507.79132 1121.2039 1.2164637e-09 -6.6007465e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0044604956 -13.630033 -3789.1008 -3783.7044 -988.15176 1120.8266 -1.9722666e-09 -2.0089541e-09 -13.630033 -3789.1008 -3783.7044 -988.15176 1120.8266 -1.9722666e-09 -2.0089541e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0044216919 -13.630016 -5145.7418 -5142.1333 -2474.9789 1119.5902 -1.9152021e-10 4.8146156e-09 -13.630016 -5145.7418 -5142.1333 -2474.9789 1119.5902 -1.9152021e-10 4.8146156e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0043889404 -13.62999 -6498.4259 -6494.8248 -3958.5123 1120.922 1.7201922e-10 -2.8644648e-09 -13.62999 -6498.4259 -6494.8248 -3958.5123 1120.922 1.7201922e-10 -2.8644648e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0043587207 -13.629973 -7851.2519 -7843.4465 -5438.3375 1119.5935 -1.584798e-10 -2.0296007e-09 -13.629973 -7851.2519 -7843.4465 -5438.3375 1119.5935 -1.584798e-10 -2.0296007e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0043211364 -13.629953 -9199.0576 -9190.3459 -6911.1757 1119.2544 5.8312596e-10 1.3606126e-09 -13.629953 -9199.0576 -9190.3459 -6911.1757 1119.2544 5.8312596e-10 1.3606126e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0042833819 -13.62992 -10538.533 -10533.866 -8381.9216 1120.7138 -1.3516291e-09 2.2020346e-09 -13.62992 -10538.533 -10533.866 -8381.9216 1120.7138 -1.3516291e-09 2.2020346e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0042510971 -13.629872 -11874.15 -11865.779 -9844.9559 1119.0297 -1.5355558e-09 -5.0038997e-09 -13.629872 -11874.15 -11865.779 -9844.9559 1119.0297 -1.5355558e-09 -5.0038997e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.004226117 -13.629839 -13207.357 -13199.721 -11304.658 1119.1948 1.0916688e-09 4.9655952e-09 -13.629839 -13207.357 -13199.721 -11304.658 1119.1948 1.0916688e-09 4.9655952e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0041869739 -13.629806 -14537.68 -14531.73 -12762.687 1117.7246 6.8038359e-11 1.5131029e-09 -13.629806 -14537.68 -14531.73 -12762.687 1117.7246 6.8038359e-11 1.5131029e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0041481479 -13.629742 -15859.598 -15853.367 -14211.902 1117.4536 2.456135e-10 1.8167287e-09 -13.629742 -15859.598 -15853.367 -14211.902 1117.4536 2.456135e-10 1.8167287e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0041223046 -13.62968 -17179.836 -17173.971 -15655.736 1115.7048 -2.0814642e-09 2.4389814e-09 -13.62968 -17179.836 -17173.971 -15655.736 1115.7048 -2.0814642e-09 2.4389814e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0040912413 -13.629631 -18496.369 -18489.241 -17100.395 1115.8638 -1.3868242e-09 -2.4675132e-09 -13.629631 -18496.369 -18489.241 -17100.395 1115.8638 -1.3868242e-09 -2.4675132e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0040498837 -13.629562 -19806.242 -19800.302 -18535.896 1115.5282 -1.3237638e-09 5.1089383e-10 -13.629562 -19806.242 -19800.302 -18535.896 1115.5282 -1.3237638e-09 5.1089383e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0040205396 -13.62949 -21113.239 -21107.804 -19967.328 1115.4614 3.1026863e-10 -2.1527841e-09 -13.62949 -21113.239 -21107.804 -19967.328 1115.4614 3.1026863e-10 -2.1527841e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0039896807 -13.629418 -22418.134 -22409.068 -21396.052 1114.7337 -3.4940506e-12 -2.5915079e-09 -13.629418 -22418.134 -22409.068 -21396.052 1114.7337 -3.4940506e-12 -2.5915079e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0039773472 -13.629342 -23715.732 -23709.834 -22819.96 1114.8132 -1.2509424e-09 1.6265953e-09 -13.629342 -23715.732 -23709.834 -22819.96 1114.8132 -1.2509424e-09 1.6265953e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0039701588 -13.629257 -25010.568 -25005.043 -24237.165 1114.8627 1.1990412e-10 3.2745761e-09 -13.629257 -25010.568 -25005.043 -24237.165 1114.8627 1.1990412e-10 3.2745761e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0039643096 -13.629159 -26299.894 -26293.028 -25645.193 1113.1204 6.0696016e-10 -1.5829914e-09 -13.629159 -26299.894 -26293.028 -25645.193 1113.1204 6.0696016e-10 -1.5829914e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 117 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0.0039561402 -13.629074 -27588.344 -27583.303 -27052.852 1116.234 2.7006131e-10 -4.3621655e-09 -13.629074 -27588.344 -27583.303 -27052.852 1116.234 2.7006131e-10 -4.3621655e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.852413538167610341 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 117 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 117 0 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -7.1446027e-10 -3.0504567e-10 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -7.1446027e-10 -3.0504567e-10 118 0 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -1.2966113e-09 -2.6742301e-10 -13.630039 -1062.9651 -1054.3912 2003.799 1120.4881 -1.2966113e-09 -2.6742301e-10 Loop time of 0.007934 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300386989265 -13.6300386989265 -13.6300386989265 Force two-norm initial, final = 0.077936706 0.077936706 Force max component initial, final = 0.055454489 0.055454489 Final line search alpha, max atom move = 7.0440646e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057267 | 0.0057267 | 0.0057267 | 0.0 | 72.18 Bond | 2.066e-06 | 2.066e-06 | 2.066e-06 | 0.0 | 0.03 Kspace | 1.0629e-05 | 1.0629e-05 | 1.0629e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098418 | 0.00098418 | 0.00098418 | 0.0 | 12.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.361e-06 | 1.361e-06 | 1.361e-06 | 0.0 | 0.02 Other | | 0.001209 | | | 15.24 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 118 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 118 0.0045275585 -13.630039 -1062.9653 -1054.3912 2003.799 1120.4881 -8.6377645e-10 2.6124932e-10 -13.630039 -1062.9653 -1054.3912 2003.799 1120.4881 -8.6377645e-10 2.6124932e-10 119 0.0045275261 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 -1.4150328e-10 1.1644814e-09 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 -1.4150328e-10 1.1644814e-09 Loop time of 0.00198779 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300386989265 -13.6300386989265 -13.6300394070322 Force two-norm initial, final = 0.0092016484 0.0092154609 Force max component initial, final = 0.0045275585 0.0045275261 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 | 0.0016452 | 0.0016452 | 0.0016452 | 0.0 | 82.76 Bond | 6.31e-07 | 6.31e-07 | 6.31e-07 | 0.0 | 0.03 Kspace | 3.366e-06 | 3.366e-06 | 3.366e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029642 | 0.00029642 | 0.00029642 | 0.0 | 14.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.222e-05 | | | 2.12 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0052226816 -13.629049 27164.59 27170.883 32974.004 1124.3897 4.5217904e-11 -1.3659117e-09 -13.629049 27164.59 27170.883 32974.004 1124.3897 4.5217904e-11 -1.3659117e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0051890055 -13.629144 25711.985 25717.849 31378.056 1124.0571 3.9893774e-10 9.6583066e-10 -13.629144 25711.985 25717.849 31378.056 1124.0571 3.9893774e-10 9.6583066e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0051559394 -13.629231 24263.191 24270.2 29789.484 1123.993 -5.5269398e-10 -9.7486649e-10 -13.629231 24263.191 24270.2 29789.484 1123.993 -5.5269398e-10 -9.7486649e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0051188527 -13.629322 22818.027 22825.233 28203.893 1123.9683 -1.0106179e-09 3.024879e-09 -13.629322 22818.027 22825.233 28203.893 1123.9683 -1.0106179e-09 3.024879e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0050831744 -13.629412 21378.958 21385.39 26621.243 1123.9752 7.3095907e-10 -9.4120178e-10 -13.629412 21378.958 21385.39 26621.243 1123.9752 7.3095907e-10 -9.4120178e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0050508964 -13.629482 19944.152 19950.666 25047.932 1122.9371 -1.5333737e-09 -1.9072322e-09 -13.629482 19944.152 19950.666 25047.932 1122.9371 -1.5333737e-09 -1.9072322e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0050167366 -13.629541 18513.854 18520.918 23478.977 1123.0613 -6.7710344e-11 7.1510082e-11 -13.629541 18513.854 18520.918 23478.977 1123.0613 -6.7710344e-11 7.1510082e-11 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0049784016 -13.629634 17085.055 17091.853 21909.203 1123.3638 -8.9670342e-10 2.4494002e-09 -13.629634 17085.055 17091.853 21909.203 1123.3638 -8.9670342e-10 2.4494002e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0049438068 -13.629687 15664.688 15671.064 20351.9 1122.1284 3.247669e-10 -2.5623268e-10 -13.629687 15664.688 15671.064 20351.9 1122.1284 3.247669e-10 -2.5623268e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0049084186 -13.629727 14248.698 14254.582 18798.107 1121.4378 3.5528953e-11 -2.4319966e-09 -13.629727 14248.698 14254.582 18798.107 1121.4378 3.5528953e-11 -2.4319966e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0048781396 -13.629794 12832.441 12840.519 17244.43 1122.9653 -7.3416189e-10 -1.6145519e-09 -13.629794 12832.441 12840.519 17244.43 1122.9653 -7.3416189e-10 -1.6145519e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0048386988 -13.629842 11425.256 11432.066 15699.715 1121.1047 -6.957625e-10 3.2914171e-09 -13.629842 11425.256 11432.066 15699.715 1121.1047 -6.957625e-10 3.2914171e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0048010143 -13.629872 10021.814 10027.594 14161.068 1121.846 -8.6742053e-10 4.7465316e-09 -13.629872 10021.814 10027.594 14161.068 1121.846 -8.6742053e-10 4.7465316e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0047686975 -13.629917 8620.2375 8627.1466 12620.694 1120.8434 -2.1260174e-10 -1.9151151e-09 -13.629917 8620.2375 8627.1466 12620.694 1120.8434 -2.1260174e-10 -1.9151151e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0047405815 -13.629949 7224.6387 7231.1473 11091.756 1121.2346 4.1772047e-11 -1.7010773e-09 -13.629949 7224.6387 7231.1473 11091.756 1121.2346 4.1772047e-11 -1.7010773e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0046979536 -13.629978 5833.7144 5840.1065 9565.0905 1121.6847 -1.5126973e-09 7.1499789e-10 -13.629978 5833.7144 5840.1065 9565.0905 1121.6847 -1.5126973e-09 7.1499789e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0046651194 -13.63 4447.4019 4453.4218 8041.4645 1119.6083 -4.8290178e-10 2.9956113e-09 -13.63 4447.4019 4453.4218 8041.4645 1119.6083 -4.8290178e-10 2.9956113e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0046330567 -13.630016 3061.9106 3068.9989 6526.0469 1120.9175 -1.199154e-09 -1.3348965e-09 -13.630016 3061.9106 3068.9989 6526.0469 1120.9175 -1.199154e-09 -1.3348965e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0046004771 -13.630026 1685.3551 1691.7345 5015.0767 1120.2958 9.4853763e-10 2.4172155e-09 -13.630026 1685.3551 1691.7345 5015.0767 1120.2958 9.4853763e-10 2.4172155e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0045580167 -13.630038 311.31226 317.69047 3505.5978 1119.5799 8.3703181e-10 4.9606032e-09 -13.630038 311.31226 317.69047 3505.5978 1119.5799 8.3703181e-10 4.9606032e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0045275261 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 4.4117741e-10 7.5319783e-11 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 4.4117741e-10 7.5319783e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0044957223 -13.630027 -2426.7307 -2418.2413 507.7586 1121.1427 4.2695797e-10 1.4041887e-09 -13.630027 -2426.7307 -2418.2413 507.7586 1121.1427 4.2695797e-10 1.4041887e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0044605573 -13.630031 -3788.7278 -3783.4937 -988.03248 1120.9879 -1.7895077e-09 -1.4572234e-10 -13.630031 -3788.7278 -3783.4937 -988.03248 1120.9879 -1.7895077e-09 -1.4572234e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0044222883 -13.630017 -5145.8953 -5142.3095 -2474.9922 1119.733 2.3593106e-10 -2.3380812e-09 -13.630017 -5145.8953 -5142.3095 -2474.9922 1119.733 2.3593106e-10 -2.3380812e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0043916124 -13.629989 -6498.0907 -6494.7366 -3958.3524 1120.8507 -1.5151916e-09 2.5048111e-09 -13.629989 -6498.0907 -6494.7366 -3958.3524 1120.8507 -1.5151916e-09 2.5048111e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0043596971 -13.629975 -7851.3814 -7843.5524 -5438.5625 1119.5588 -5.1484269e-10 7.1591493e-10 -13.629975 -7851.3814 -7843.5524 -5438.5625 1119.5588 -5.1484269e-10 7.1591493e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0043222504 -13.629953 -9198.836 -9190.3696 -6911.1851 1119.1684 8.6115829e-11 1.4307597e-09 -13.629953 -9198.836 -9190.3696 -6911.1851 1119.1684 8.6115829e-11 1.4307597e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0042860663 -13.62992 -10538.367 -10533.693 -8381.8443 1120.4982 -1.4402176e-10 -1.4817051e-09 -13.62992 -10538.367 -10533.693 -8381.8443 1120.4982 -1.4402176e-10 -1.4817051e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0042543922 -13.629872 -11874.153 -11865.903 -9845.1979 1119.1466 -3.8329056e-10 -3.9460426e-10 -13.629872 -11874.153 -11865.903 -9845.1979 1119.1466 -3.8329056e-10 -3.9460426e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0042268779 -13.629839 -13207.28 -13199.75 -11304.765 1119.2927 2.6858654e-10 5.7734915e-10 -13.629839 -13207.28 -13199.75 -11304.765 1119.2927 2.6858654e-10 5.7734915e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0041875788 -13.629805 -14537.47 -14531.752 -12762.519 1117.8569 -2.1826362e-10 -5.5257669e-10 -13.629805 -14537.47 -14531.752 -12762.519 1117.8569 -2.1826362e-10 -5.5257669e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0041520123 -13.62974 -15859.352 -15853.285 -14211.729 1117.3741 1.4679787e-09 2.1819081e-09 -13.62974 -15859.352 -15853.285 -14211.729 1117.3741 1.4679787e-09 2.1819081e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0041239734 -13.62968 -17179.637 -17174.028 -15655.879 1115.7094 1.046815e-09 5.9374474e-09 -13.62968 -17179.637 -17174.028 -15655.879 1115.7094 1.046815e-09 5.9374474e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040924501 -13.629633 -18496.765 -18489.259 -17100.635 1115.9006 -1.6174933e-09 -7.3692618e-11 -13.629633 -18496.765 -18489.259 -17100.635 1115.9006 -1.6174933e-09 -7.3692618e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040519168 -13.629564 -19806.485 -19800.38 -18536.184 1115.482 -2.2325082e-10 -5.8343885e-10 -13.629564 -19806.485 -19800.38 -18536.184 1115.482 -2.2325082e-10 -5.8343885e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040319968 -13.629489 -21113.118 -21107.783 -19967.235 1115.3739 9.3835092e-10 -8.5093457e-11 -13.629489 -21113.118 -21107.783 -19967.235 1115.3739 9.3835092e-10 -8.5093457e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040205496 -13.629417 -22418.01 -22408.935 -21395.722 1114.588 7.2050876e-10 -2.843033e-09 -13.629417 -22418.01 -22408.935 -21395.722 1114.588 7.2050876e-10 -2.843033e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040176345 -13.629343 -23715.971 -23709.882 -22820.194 1114.7295 -2.4751689e-09 -5.5011323e-10 -13.629343 -23715.971 -23709.882 -22820.194 1114.7295 -2.4751689e-09 -5.5011323e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0040119732 -13.629257 -25010.619 -25004.941 -24237.019 1114.8265 -9.8907732e-10 3.2916936e-10 -13.629257 -25010.619 -25004.941 -24237.019 1114.8265 -9.8907732e-10 3.2916936e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.004004916 -13.62916 -26299.991 -26293.017 -25645.197 1113.0715 5.1450945e-10 -1.1532987e-09 -13.62916 -26299.991 -26293.017 -25645.197 1113.0715 5.1450945e-10 -1.1532987e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 119 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0.0039940132 -13.629073 -27588.391 -27583.322 -27052.856 1116.1714 -5.0412228e-10 2.3457564e-09 -13.629073 -27588.391 -27583.322 -27052.856 1116.1714 -5.0412228e-10 2.3457564e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.886068758486352692 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 119 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 119 0 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 -1.4228883e-11 8.2889795e-10 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 -1.4228883e-11 8.2889795e-10 120 0 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 2.7547722e-10 6.6235017e-10 -13.630039 -1062.9192 -1054.4462 2003.7072 1120.5588 2.7547722e-10 6.6235017e-10 Loop time of 0.00790162 on 1 procs for 1 steps with 6 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 = -13.6300394070516 -13.6300394070516 -13.6300394070516 Force two-norm initial, final = 0.077936028 0.077936028 Force max component initial, final = 0.055451949 0.055451949 Final line search alpha, max atom move = 7.0443873e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0056847 | 0.0056847 | 0.0056847 | 0.0 | 71.94 Bond | 2.072e-06 | 2.072e-06 | 2.072e-06 | 0.0 | 0.03 Kspace | 1.0861e-05 | 1.0861e-05 | 1.0861e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010007 | 0.0010007 | 0.0010007 | 0.0 | 12.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.273e-06 | 1.273e-06 | 1.273e-06 | 0.0 | 0.02 Other | | 0.001202 | | | 15.21 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 120 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 120 0.0045275261 -13.630039 -1062.9195 -1054.4462 2003.7072 1120.5588 -1.5043053e-10 7.5717958e-10 -13.630039 -1062.9195 -1054.4462 2003.7072 1120.5588 -1.5043053e-10 7.5717958e-10 121 0.0045295793 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 3.1406766e-10 -5.7404821e-10 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 3.1406766e-10 -5.7404821e-10 Loop time of 0.00198519 on 1 procs for 1 steps with 6 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 = -13.6300394070516 -13.6300394070516 -13.6300378929301 Force two-norm initial, final = 0.00921497 0.0092298646 Force max component initial, final = 0.0045275261 0.0045295793 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 | 0.0016454 | 0.0016454 | 0.0016454 | 0.0 | 82.88 Bond | 6.71e-07 | 6.71e-07 | 6.71e-07 | 0.0 | 0.03 Kspace | 3.265e-06 | 3.265e-06 | 3.265e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029311 | 0.00029311 | 0.00029311 | 0.0 | 14.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.272e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (0.0078899429 0.0068666231 0.0063322086) to (3.4812917 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063322086) to (3.4812917 3.0148877 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.822398e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8803715e-16) triclinic box = (0.0078899429 0.00683229 0.0063005475) to (3.4812917 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385582 estimated absolute RMS force accuracy = 1.7220412e-05 estimated relative force accuracy = 1.1958914e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.005224302 -13.629049 27164.599 27170.825 32973.985 1124.4104 7.1428157e-10 -4.2230124e-09 -13.629049 27164.599 27170.825 32973.985 1124.4104 7.1428157e-10 -4.2230124e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078919253 0.00683229 0.0063005475) to (3.4821664 3.0148877 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063005475) to (3.4821664 3.0156452 4.1867338) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.742191 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.778286e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8659696e-16) triclinic box = (0.0078919253 0.0068340067 0.0063021306) to (3.4821664 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385325 estimated absolute RMS force accuracy = 1.721849e-05 estimated relative force accuracy = 1.195758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0051894708 -13.629145 25711.941 25717.933 31377.991 1123.9162 -6.5387847e-11 1.2109018e-09 -13.629145 25711.941 25717.933 31377.991 1123.9162 -6.5387847e-11 1.2109018e-09 Loop time of 3.8e-07 on 1 procs for 0 steps with 6 atoms 263.2% 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 | | 3.8e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078939077 0.0068340067 0.0063021306) to (3.4830411 3.0156452 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063021306) to (3.4830411 3.0164027 4.1877858) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7426287 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7804916e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8666897e-16) triclinic box = (0.0078939077 0.0068357233 0.0063037136) to (3.4830411 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385069 estimated absolute RMS force accuracy = 1.7216571e-05 estimated relative force accuracy = 1.1956247e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.005157577 -13.629229 24263.794 24270.324 29789.667 1123.896 6.5493621e-10 2.7220534e-09 -13.629229 24263.794 24270.324 29789.667 1123.896 6.5493621e-10 2.7220534e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18408 ave 18408 max 18408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18408 Ave neighs/atom = 3068 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078958901 0.0068357233 0.0063037136) to (3.4839158 3.0164027 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063037136) to (3.4839158 3.0171602 4.1888377) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7430664 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7826972e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8674098e-16) triclinic box = (0.0078958901 0.00683744 0.0063052967) to (3.4839158 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384813 estimated absolute RMS force accuracy = 1.7214654e-05 estimated relative force accuracy = 1.1954916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0051194 -13.629321 22818.288 22825.276 28203.958 1123.7987 3.0763498e-11 2.2307631e-09 -13.629321 22818.288 22825.276 28203.958 1123.7987 3.0763498e-11 2.2307631e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078978725 0.00683744 0.0063052967) to (3.4847905 3.0171602 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063052967) to (3.4847905 3.0179177 4.1898897) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7435042 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7849028e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.8681299e-16) triclinic box = (0.0078978725 0.0068391566 0.0063068798) to (3.4847905 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384557 estimated absolute RMS force accuracy = 1.7212739e-05 estimated relative force accuracy = 1.1953586e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0050832532 -13.629412 21378.832 21385.274 26621.399 1123.914 -1.2164169e-09 -3.2192754e-09 -13.629412 21378.832 21385.274 26621.399 1123.914 -1.2164169e-09 -3.2192754e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0078998549 0.0068391566 0.0063068798) to (3.4856652 3.0179177 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063068798) to (3.4856652 3.0186752 4.1909416) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7439419 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.7871084e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.86885e-16) triclinic box = (0.0078998549 0.0068408733 0.0063084628) to (3.4856652 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384301 estimated absolute RMS force accuracy = 1.7210827e-05 estimated relative force accuracy = 1.1952258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0050506287 -13.62948 19944.324 19950.829 25048.116 1122.7056 -2.0662796e-09 -4.6283701e-09 -13.62948 19944.324 19950.829 25048.116 1122.7056 -2.0662796e-09 -4.6283701e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079018373 0.0068408733 0.0063084628) to (3.4865399 3.0186752 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063084628) to (3.4865399 3.0194327 4.1919935) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7443797 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.789314e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8695701e-16) triclinic box = (0.0079018373 0.0068425899 0.0063100459) to (3.4865399 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384045 estimated absolute RMS force accuracy = 1.7208916e-05 estimated relative force accuracy = 1.1950931e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0050190634 -13.629542 18513.657 18520.656 23478.715 1122.8847 9.1494236e-11 -2.2831724e-10 -13.629542 18513.657 18520.656 23478.715 1122.8847 9.1494236e-11 -2.2831724e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079038197 0.0068425899 0.0063100459) to (3.4874146 3.0194327 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063100459) to (3.4874146 3.0201903 4.1930455) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7448174 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7915196e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8702902e-16) triclinic box = (0.0079038197 0.0068443066 0.0063116289) to (3.4874146 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383789 estimated absolute RMS force accuracy = 1.7207008e-05 estimated relative force accuracy = 1.1949606e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.004980318 -13.629633 17085.239 17091.888 21909.335 1123.3603 3.4862079e-10 4.0199196e-09 -13.629633 17085.239 17091.888 21909.335 1123.3603 3.4862079e-10 4.0199196e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079058021 0.0068443066 0.0063116289) to (3.4882893 3.0201903 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.0063116289) to (3.4882893 3.0209478 4.1940974) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7452551 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7937252e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8710103e-16) triclinic box = (0.0079058021 0.0068460232 0.006313212) to (3.4882893 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383534 estimated absolute RMS force accuracy = 1.7205102e-05 estimated relative force accuracy = 1.1948282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0049447424 -13.629686 15665.044 15671.043 20352.045 1121.9986 5.4175317e-10 -7.0406099e-10 -13.629686 15665.044 15671.043 20352.045 1121.9986 5.4175317e-10 -7.0406099e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079077845 0.0068460232 0.006313212) to (3.489164 3.0209478 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006313212) to (3.489164 3.0217053 4.1951494) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7456929 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7959308e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8717303e-16) triclinic box = (0.0079077845 0.0068477399 0.006314795) to (3.489164 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383278 estimated absolute RMS force accuracy = 1.7203198e-05 estimated relative force accuracy = 1.194696e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0049104701 -13.629726 14248.491 14254.825 18798.146 1121.2654 -1.0987298e-10 -3.2091051e-09 -13.629726 14248.491 14254.825 18798.146 1121.2654 -1.0987298e-10 -3.2091051e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079097669 0.0068477399 0.006314795) to (3.4900387 3.0217053 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.006314795) to (3.4900387 3.0224628 4.1962013) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7461306 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.7981364e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8724504e-16) triclinic box = (0.0079097669 0.0068494566 0.0063163781) to (3.4900387 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383022 estimated absolute RMS force accuracy = 1.7201296e-05 estimated relative force accuracy = 1.1945639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0048787307 -13.629795 12832.277 12840.399 17244.079 1122.8495 -2.1774278e-10 5.2811993e-09 -13.629795 12832.277 12840.399 17244.079 1122.8495 -2.1774278e-10 5.2811993e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079117493 0.0068494566 0.0063163781) to (3.4909134 3.0224628 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063163781) to (3.4909134 3.0232203 4.1972533) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7465683 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.800342e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8731705e-16) triclinic box = (0.0079117493 0.0068511732 0.0063179611) to (3.4909134 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382767 estimated absolute RMS force accuracy = 1.7199397e-05 estimated relative force accuracy = 1.194432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0048401073 -13.629842 11425.259 11431.977 15699.785 1121.0428 -3.6874062e-10 -3.3801589e-09 -13.629842 11425.259 11431.977 15699.785 1121.0428 -3.6874062e-10 -3.3801589e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079137317 0.0068511732 0.0063179611) to (3.4917881 3.0232203 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063179611) to (3.4917881 3.0239778 4.1983052) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7470061 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8025476e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8738906e-16) triclinic box = (0.0079137317 0.0068528899 0.0063195442) to (3.4917881 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382511 estimated absolute RMS force accuracy = 1.7197499e-05 estimated relative force accuracy = 1.1943002e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.004800758 -13.629872 10021.892 10027.756 14161.085 1121.7459 1.2790552e-09 1.6436136e-09 -13.629872 10021.892 10027.756 14161.085 1121.7459 1.2790552e-09 1.6436136e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079157141 0.0068528899 0.0063195442) to (3.4926628 3.0239778 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063195442) to (3.4926628 3.0247353 4.1993571) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7474438 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8047532e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8746107e-16) triclinic box = (0.0079157141 0.0068546065 0.0063211272) to (3.4926628 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382256 estimated absolute RMS force accuracy = 1.7195604e-05 estimated relative force accuracy = 1.1941686e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0047697695 -13.629916 8620.2558 8627.2367 12620.811 1120.7426 -1.2767017e-09 -2.0360189e-09 -13.629916 8620.2558 8627.2367 12620.811 1120.7426 -1.2767017e-09 -2.0360189e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079176965 0.0068546065 0.0063211272) to (3.4935375 3.0247353 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063211272) to (3.4935375 3.0254928 4.2004091) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7478815 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8069588e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8753308e-16) triclinic box = (0.0079176965 0.0068563232 0.0063227103) to (3.4935375 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382 estimated absolute RMS force accuracy = 1.7193711e-05 estimated relative force accuracy = 1.1940372e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0047415871 -13.62995 7224.4859 7231.0203 11091.532 1121.2349 -1.402128e-09 -2.0223559e-10 -13.62995 7224.4859 7231.0203 11091.532 1121.2349 -1.402128e-09 -2.0223559e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079196789 0.0068563232 0.0063227103) to (3.4944122 3.0254928 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063227103) to (3.4944122 3.0262503 4.201461) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.7483193 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.8091644e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.8760509e-16) triclinic box = (0.0079196789 0.0068580398 0.0063242933) to (3.4944122 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381745 estimated absolute RMS force accuracy = 1.7191821e-05 estimated relative force accuracy = 1.1939059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0046983991 -13.629978 5833.655 5840.0447 9565.33 1121.6082 -4.9607763e-11 1.6355184e-09 -13.629978 5833.655 5840.0447 9565.33 1121.6082 -4.9607763e-11 1.6355184e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079216613 0.0068580398 0.0063242933) to (3.4952869 3.0262503 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063242933) to (3.4952869 3.0270078 4.202513) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.748757 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.81137e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.876771e-16) triclinic box = (0.0079216613 0.0068597565 0.0063258764) to (3.4952869 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381489 estimated absolute RMS force accuracy = 1.7189932e-05 estimated relative force accuracy = 1.1937747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0046647682 -13.629998 4447.5483 4453.467 8041.5618 1119.5811 -8.3479426e-10 -5.0856838e-10 -13.629998 4447.5483 4453.467 8041.5618 1119.5811 -8.3479426e-10 -5.0856838e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079236437 0.0068597565 0.0063258764) to (3.4961616 3.0270078 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063258764) to (3.4961616 3.0277654 4.2035649) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7491948 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8135756e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8774911e-16) triclinic box = (0.0079236437 0.0068614731 0.0063274594) to (3.4961616 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381234 estimated absolute RMS force accuracy = 1.7188046e-05 estimated relative force accuracy = 1.1936437e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0046351278 -13.630015 3062.1393 3069.1347 6525.9706 1120.7822 -1.4724738e-10 -8.303819e-10 -13.630015 3062.1393 3069.1347 6525.9706 1120.7822 -1.4724738e-10 -8.303819e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079256261 0.0068614731 0.0063274594) to (3.4970363 3.0277654 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063274594) to (3.4970363 3.0285229 4.2046169) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7496325 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8157812e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8782112e-16) triclinic box = (0.0079256261 0.0068631898 0.0063290425) to (3.4970363 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380979 estimated absolute RMS force accuracy = 1.7186162e-05 estimated relative force accuracy = 1.1935129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0046003892 -13.630026 1685.5985 1691.8919 5015.1554 1120.2107 7.8036738e-10 -2.4972735e-10 -13.630026 1685.5985 1691.8919 5015.1554 1120.2107 7.8036738e-10 -2.4972735e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079276085 0.0068631898 0.0063290425) to (3.497911 3.0285229 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063290425) to (3.497911 3.0292804 4.2056688) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.7500702 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8179868e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8789313e-16) triclinic box = (0.0079276085 0.0068649065 0.0063306255) to (3.497911 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380724 estimated absolute RMS force accuracy = 1.7184281e-05 estimated relative force accuracy = 1.1933822e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0045609126 -13.630039 311.37598 317.52872 3505.6103 1119.5867 1.0836638e-09 2.2081668e-09 -13.630039 311.37598 317.52872 3505.6103 1119.5867 1.0836638e-09 2.2081668e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079295909 0.0068649065 0.0063306255) to (3.4987857 3.0292804 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063306255) to (3.4987857 3.0300379 4.2067207) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.750508 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.8201924e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8796514e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0045295793 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 -1.082905e-10 3.2577455e-10 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 -1.082905e-10 3.2577455e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079315733 0.0068666231 0.0063322086) to (3.4996604 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063322086) to (3.4996604 3.0307954 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.822398e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8803715e-16) triclinic box = (0.0079315733 0.0068683398 0.0063337916) to (3.4996604 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380214 estimated absolute RMS force accuracy = 1.7180524e-05 estimated relative force accuracy = 1.1931214e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0044963543 -13.630028 -2426.8211 -2418.1924 507.70158 1121.1143 1.8773945e-10 2.4294521e-09 -13.630028 -2426.8211 -2418.1924 507.70158 1121.1143 1.8773945e-10 2.4294521e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079335557 0.0068683398 0.0063337916) to (3.5005351 3.0307954 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063337916) to (3.5005351 3.0315529 4.2088246) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7513834 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8246036e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8810916e-16) triclinic box = (0.0079335557 0.0068700564 0.0063353747) to (3.5005351 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379959 estimated absolute RMS force accuracy = 1.7178649e-05 estimated relative force accuracy = 1.1929911e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0044622933 -13.630031 -3788.9974 -3783.3946 -987.93028 1120.7414 -3.9731666e-10 -6.7991817e-10 -13.630031 -3788.9974 -3783.3946 -987.93028 1120.7414 -3.9731666e-10 -6.7991817e-10 Loop time of 5.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18256 ave 18256 max 18256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18256 Ave neighs/atom = 3042.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079355381 0.0068700564 0.0063353747) to (3.5014098 3.0315529 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063353747) to (3.5014098 3.0323104 4.2098766) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7518212 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8268092e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8818116e-16) triclinic box = (0.0079355381 0.0068717731 0.0063369577) to (3.5014098 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379704 estimated absolute RMS force accuracy = 1.7176776e-05 estimated relative force accuracy = 1.1928611e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0044252537 -13.630016 -5145.7659 -5142.209 -2474.8888 1119.5497 -8.1207092e-11 1.3917808e-09 -13.630016 -5145.7659 -5142.209 -2474.8888 1119.5497 -8.1207092e-11 1.3917808e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18224 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18224 Ave neighs/atom = 3037.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079375205 0.0068717731 0.0063369577) to (3.5022845 3.0323104 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063369577) to (3.5022845 3.0330679 4.2109285) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7522589 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8290148e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8825317e-16) triclinic box = (0.0079375205 0.0068734897 0.0063385408) to (3.5022845 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379449 estimated absolute RMS force accuracy = 1.7174906e-05 estimated relative force accuracy = 1.1927312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0043920474 -13.629989 -6498.0337 -6494.8355 -3958.3172 1120.7859 -1.0674748e-09 1.2751862e-09 -13.629989 -6498.0337 -6494.8355 -3958.3172 1120.7859 -1.0674748e-09 1.2751862e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079395029 0.0068734897 0.0063385408) to (3.5031592 3.0330679 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063385408) to (3.5031592 3.0338254 4.2119805) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7526966 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.8312204e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8832518e-16) triclinic box = (0.0079395029 0.0068752064 0.0063401238) to (3.5031592 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379195 estimated absolute RMS force accuracy = 1.7173038e-05 estimated relative force accuracy = 1.1926015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0043609271 -13.629974 -7851.2559 -7843.4489 -5438.3951 1119.5051 -1.4024495e-09 -1.1888913e-09 -13.629974 -7851.2559 -7843.4489 -5438.3951 1119.5051 -1.4024495e-09 -1.1888913e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079414853 0.0068752064 0.0063401238) to (3.5040339 3.0338254 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063401238) to (3.5040339 3.0345829 4.2130324) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7531344 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.833426e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.8839719e-16) triclinic box = (0.0079414853 0.006876923 0.0063417069) to (3.5040339 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837894 estimated absolute RMS force accuracy = 1.7171172e-05 estimated relative force accuracy = 1.1924719e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0043230466 -13.629954 -9198.936 -9190.4092 -6911.1033 1119.2441 1.4418021e-09 5.0951661e-09 -13.629954 -9198.936 -9190.4092 -6911.1033 1119.2441 1.4418021e-09 5.0951661e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079434677 0.006876923 0.0063417069) to (3.5049085 3.0345829 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.0063417069) to (3.5049085 3.0353404 4.2140843) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7535721 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8356316e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.884692e-16) triclinic box = (0.0079434677 0.0068786397 0.00634329) to (3.5049085 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378685 estimated absolute RMS force accuracy = 1.7169308e-05 estimated relative force accuracy = 1.1923425e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0042853966 -13.62992 -10538.333 -10533.685 -8381.9377 1120.5544 8.9930275e-10 1.3557048e-09 -13.62992 -10538.333 -10533.685 -8381.9377 1120.5544 8.9930275e-10 1.3557048e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079454501 0.0068786397 0.00634329) to (3.5057832 3.0353404 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.00634329) to (3.5057832 3.036098 4.2151363) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7540099 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8378372e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8854121e-16) triclinic box = (0.0079454501 0.0068803564 0.006344873) to (3.5057832 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378431 estimated absolute RMS force accuracy = 1.7167447e-05 estimated relative force accuracy = 1.1922132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0042539385 -13.629872 -11874.071 -11865.797 -9845.0212 1119.0028 7.1506254e-11 -4.1065623e-10 -13.629872 -11874.071 -11865.797 -9845.0212 1119.0028 7.1506254e-11 -4.1065623e-10 Loop time of 5.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079474325 0.0068803564 0.006344873) to (3.5066579 3.036098 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.006344873) to (3.5066579 3.0368555 4.2161882) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7544476 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8400428e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8861322e-16) triclinic box = (0.0079474325 0.006882073 0.0063464561) to (3.5066579 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378176 estimated absolute RMS force accuracy = 1.7165588e-05 estimated relative force accuracy = 1.1920841e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0042290942 -13.62984 -13207.41 -13199.813 -11304.834 1119.0915 -2.4353801e-10 -2.7513015e-10 -13.62984 -13207.41 -13199.813 -11304.834 1119.0915 -2.4353801e-10 -2.7513015e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079494149 0.006882073 0.0063464561) to (3.5075326 3.0368555 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063464561) to (3.5075326 3.037613 4.2172402) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7548853 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.8422484e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8868523e-16) triclinic box = (0.0079494149 0.0068837897 0.0063480391) to (3.5075326 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377922 estimated absolute RMS force accuracy = 1.7163731e-05 estimated relative force accuracy = 1.1919552e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0041886125 -13.629805 -14537.514 -14531.803 -12762.612 1117.7326 -5.0410726e-10 2.7700594e-09 -13.629805 -14537.514 -14531.803 -12762.612 1117.7326 -5.0410726e-10 2.7700594e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079513973 0.0068837897 0.0063480391) to (3.5084073 3.037613 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063480391) to (3.5084073 3.0383705 4.2182921) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7553231 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.844454e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8875724e-16) triclinic box = (0.0079513973 0.0068855063 0.0063496222) to (3.5084073 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377667 estimated absolute RMS force accuracy = 1.7161877e-05 estimated relative force accuracy = 1.1918264e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0041526842 -13.62974 -15859.541 -15852.973 -14211.628 1117.3715 -5.7988933e-10 -3.9137467e-09 -13.62974 -15859.541 -15852.973 -14211.628 1117.3715 -5.7988933e-10 -3.9137467e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079533797 0.0068855063 0.0063496222) to (3.509282 3.0383705 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063496222) to (3.509282 3.039128 4.2193441) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7557608 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8466596e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8882925e-16) triclinic box = (0.0079533797 0.006887223 0.0063512052) to (3.509282 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377413 estimated absolute RMS force accuracy = 1.7160025e-05 estimated relative force accuracy = 1.1916978e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0041244636 -13.62968 -17179.736 -17173.957 -15655.957 1115.671 -2.6005165e-10 -9.7239525e-10 -13.62968 -17179.736 -17173.957 -15655.957 1115.671 -2.6005165e-10 -9.7239525e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079553621 0.006887223 0.0063512052) to (3.5101567 3.039128 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063512052) to (3.5101567 3.0398855 4.220396) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7561985 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8488652e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8890126e-16) triclinic box = (0.0079553621 0.0068889396 0.0063527883) to (3.5101567 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377159 estimated absolute RMS force accuracy = 1.7158175e-05 estimated relative force accuracy = 1.1915693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040941478 -13.629633 -18496.804 -18489.316 -17100.606 1115.9514 -1.5733643e-09 -2.0461517e-09 -13.629633 -18496.804 -18489.316 -17100.606 1115.9514 -1.5733643e-09 -2.0461517e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079573445 0.0068889396 0.0063527883) to (3.5110314 3.0398855 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063527883) to (3.5110314 3.040643 4.2214479) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.7566363 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8510708e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8897327e-16) triclinic box = (0.0079573445 0.0068906563 0.0063543713) to (3.5110314 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376904 estimated absolute RMS force accuracy = 1.7156328e-05 estimated relative force accuracy = 1.191441e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040770231 -13.629563 -19806.27 -19800.364 -18536.016 1115.6312 9.7815987e-10 -1.785038e-09 -13.629563 -19806.27 -19800.364 -18536.016 1115.6312 9.7815987e-10 -1.785038e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079593269 0.0068906563 0.0063543713) to (3.5119061 3.040643 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063543713) to (3.5119061 3.0414005 4.2224999) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.757074 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.8532764e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8904528e-16) triclinic box = (0.0079593269 0.006892373 0.0063559544) to (3.5119061 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837665 estimated absolute RMS force accuracy = 1.7154483e-05 estimated relative force accuracy = 1.1913129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.004068851 -13.629489 -21113.044 -21107.601 -19967.354 1115.3086 2.4941628e-09 1.5606209e-09 -13.629489 -21113.044 -21107.601 -19967.354 1115.3086 2.4941628e-09 1.5606209e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18018 ave 18018 max 18018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18018 Ave neighs/atom = 3003 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079613093 0.006892373 0.0063559544) to (3.5127808 3.0414005 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063559544) to (3.5127808 3.042158 4.2235518) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7575117 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.855482e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8911729e-16) triclinic box = (0.0079613093 0.0068940896 0.0063575374) to (3.5127808 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376396 estimated absolute RMS force accuracy = 1.7152641e-05 estimated relative force accuracy = 1.191185e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040598838 -13.629417 -22418.136 -22409.067 -21395.714 1114.5587 -2.2719176e-09 -3.1535718e-09 -13.629417 -22418.136 -22409.067 -21395.714 1114.5587 -2.2719176e-09 -3.1535718e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079632917 0.0068940896 0.0063575374) to (3.5136555 3.042158 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063575374) to (3.5136555 3.0429155 4.2246038) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7579495 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8576876e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.8918929e-16) triclinic box = (0.0079632917 0.0068958063 0.0063591205) to (3.5136555 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376142 estimated absolute RMS force accuracy = 1.71508e-05 estimated relative force accuracy = 1.1910572e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040541788 -13.629342 -23715.803 -23709.872 -22820.043 1114.7684 -6.1697256e-10 2.300294e-09 -13.629342 -23715.803 -23709.872 -22820.043 1114.7684 -6.1697256e-10 2.300294e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17932 ave 17932 max 17932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17932 Ave neighs/atom = 2988.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079652741 0.0068958063 0.0063591205) to (3.5145302 3.0429155 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063591205) to (3.5145302 3.0436731 4.2256557) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.7583872 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8598932e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.892613e-16) triclinic box = (0.0079652741 0.0068975229 0.0063607035) to (3.5145302 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375888 estimated absolute RMS force accuracy = 1.7148962e-05 estimated relative force accuracy = 1.1909295e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040492471 -13.629257 -25010.532 -25005.009 -24237.028 1114.6805 5.5769436e-10 2.5081512e-09 -13.629257 -25010.532 -25005.009 -24237.028 1114.6805 5.5769436e-10 2.5081512e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079672565 0.0068975229 0.0063607035) to (3.5154049 3.0436731 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063607035) to (3.5154049 3.0444306 4.2267077) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.758825 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8620988e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8933331e-16) triclinic box = (0.0079672565 0.0068992396 0.0063622866) to (3.5154049 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375634 estimated absolute RMS force accuracy = 1.7147127e-05 estimated relative force accuracy = 1.1908021e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.0040415144 -13.629161 -26300.206 -26293.077 -25645.426 1113.0068 1.603851e-09 -6.0200531e-10 -13.629161 -26300.206 -26293.077 -25645.426 1113.0068 1.603851e-09 -6.0200531e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17914 ave 17914 max 17914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17914 Ave neighs/atom = 2985.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0079692389 0.0068992396 0.0063622866) to (3.5162796 3.0444306 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063622866) to (3.5162796 3.0451881 4.2277596) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7592627 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.8643044e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8940532e-16) triclinic box = (0.0079692389 0.0069009562 0.0063638696) to (3.5162796 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837538 estimated absolute RMS force accuracy = 1.7145294e-05 estimated relative force accuracy = 1.1906747e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 121 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0.004033186 -13.629073 -27588.361 -27583.398 -27052.779 1116.1165 4.5849559e-10 1.5268023e-09 -13.629073 -27588.361 -27583.398 -27052.779 1116.1165 4.5849559e-10 1.5268023e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17826 ave 17826 max 17826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17826 Ave neighs/atom = 2971 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 37.717426173473114659 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0079295909 0.0069009562 0.0063638696) to (3.4987857 3.0451881 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063638696) to (3.4987857 3.0300379 4.2288115) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7597004 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.86651e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8947733e-16) triclinic box = (0.0079295909 0.0068666231 0.0063322086) to (3.4987857 3.0300379 4.2077727) with tilt (-1.7509457 8.822398e-17 2.8803715e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380469 estimated absolute RMS force accuracy = 1.7182401e-05 estimated relative force accuracy = 1.1932517e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 121 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 121 0 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 8.8304706e-10 9.8729001e-10 -13.630038 -1062.8273 -1054.2388 2003.9138 1120.6673 8.8304706e-10 9.8729001e-10 125 0 -13.630041 -846.09108 -840.77541 1542.664 1000.1561 -1.6452975e-09 -3.9703681e-10 -13.630041 -846.09108 -840.77541 1542.664 1000.1561 -1.6452975e-09 -3.9703681e-10 Loop time of 0.0103871 on 1 procs for 4 steps with 6 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 = -13.6300378929495 -13.6300411942801 -13.6300411942801 Force two-norm initial, final = 0.077938581 0.06271659 Force max component initial, final = 0.055457667 0.04268131 Final line search alpha, max atom move = 1.8304265e-05 7.8125e-07 Iterations, force evaluations = 4 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074539 | 0.0074539 | 0.0074539 | 0.0 | 71.76 Bond | 2.635e-06 | 2.635e-06 | 2.635e-06 | 0.0 | 0.03 Kspace | 1.3776e-05 | 1.3776e-05 | 1.3776e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 12.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.703e-06 | 1.703e-06 | 1.703e-06 | 0.0 | 0.02 Other | | 0.001628 | | | 15.67 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 125 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 125 0.0034788452 -13.630041 -846.09122 -840.77534 1542.664 1000.1561 8.2755422e-10 2.9569468e-10 -13.630041 -846.09122 -840.77534 1542.664 1000.1561 8.2755422e-10 2.9569468e-10 126 0.0034793771 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 1.1359993e-09 2.4170307e-09 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 1.1359993e-09 2.4170307e-09 Loop time of 0.00197588 on 1 procs for 1 steps with 6 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 = -13.6300411942283 -13.6300411942283 -13.6300406351987 Force two-norm initial, final = 0.0072736808 0.0072799927 Force max component initial, final = 0.0034788452 0.0034793771 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 | 0.0016354 | 0.0016354 | 0.0016354 | 0.0 | 82.77 Bond | 6.5e-07 | 6.5e-07 | 6.5e-07 | 0.0 | 0.03 Kspace | 3.267e-06 | 3.267e-06 | 3.267e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029331 | 0.00029331 | 0.00029331 | 0.0 | 14.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.323e-05 | | | 2.19 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0040960841 -13.62906 27401.284 27405.595 32465.981 998.94367 -5.0835381e-10 -1.7708345e-09 -13.62906 27401.284 27405.595 32465.981 998.94367 -5.0835381e-10 -1.7708345e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0040639148 -13.629148 25948.147 25951.409 30874.626 998.51656 4.6560746e-10 -3.1720675e-09 -13.629148 25948.147 25951.409 30874.626 998.51656 4.6560746e-10 -3.1720675e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0040383331 -13.62923 24499.138 24502.77 29287.782 999.27808 -9.1786522e-10 2.0383106e-09 -13.62923 24499.138 24502.77 29287.782 999.27808 -9.1786522e-10 2.0383106e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0040076298 -13.629331 23051.86 23057.221 27702.752 999.50639 5.9502353e-10 1.948963e-09 -13.629331 23051.86 23057.221 27702.752 999.50639 5.9502353e-10 1.948963e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0039715686 -13.629416 21611.782 21615.621 26124.536 999.14435 -1.134328e-09 -2.3024444e-09 -13.629416 21611.782 21615.621 26124.536 999.14435 -1.134328e-09 -2.3024444e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0039410322 -13.629482 20176.493 20179.445 24553.601 998.60865 -4.8650731e-10 -7.4252841e-10 -13.629482 20176.493 20179.445 24553.601 998.60865 -4.8650731e-10 -7.4252841e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0039152104 -13.629553 18744.127 18749.042 22983.284 999.37357 2.7715462e-10 3.9670527e-09 -13.629553 18744.127 18749.042 22983.284 999.37357 2.7715462e-10 3.9670527e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0038828906 -13.629631 17315.557 17320.226 21420.698 999.13429 -3.5705024e-10 -1.8651259e-09 -13.629631 17315.557 17320.226 21420.698 999.13429 -3.5705024e-10 -1.8651259e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0038484093 -13.62969 15892.816 15896.592 19865.034 998.90024 5.2812938e-11 -2.2774328e-09 -13.62969 15892.816 15896.592 19865.034 998.90024 5.2812938e-11 -2.2774328e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.003817903 -13.629733 14477.091 14479.624 18309.799 998.35479 -9.1085461e-10 -5.0382955e-10 -13.629733 14477.091 14479.624 18309.799 998.35479 -9.1085461e-10 -5.0382955e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0037929612 -13.629795 13060.063 13064.925 16760.95 999.47089 -3.3765885e-10 1.2211217e-09 -13.629795 13060.063 13064.925 16760.95 999.47089 -3.3765885e-10 1.2211217e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0037566898 -13.629846 11649.106 11654.713 15220.921 998.59078 1.4465305e-10 2.2744351e-09 -13.629846 11649.106 11654.713 15220.921 998.59078 1.4465305e-10 2.2744351e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.003722472 -13.629879 10246.602 10249.556 13677.636 998.80915 3.9994902e-10 6.8936581e-09 -13.629879 10246.602 10249.556 13677.636 998.80915 3.9994902e-10 6.8936581e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0036968441 -13.629915 8844.29 8849.2497 12145.078 998.62849 -1.5637761e-09 -2.4021547e-09 -13.629915 8844.29 8849.2497 12145.078 998.62849 -1.5637761e-09 -2.4021547e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0036715521 -13.629952 7446.0172 7451.3858 10617.432 999.15645 1.2040513e-09 -1.697511e-09 -13.629952 7446.0172 7451.3858 10617.432 999.15645 1.2040513e-09 -1.697511e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0036350673 -13.62999 6053.7723 6058.594 9089.2771 999.5895 1.2179588e-09 -1.7204209e-09 -13.62999 6053.7723 6058.594 9089.2771 999.5895 1.2179588e-09 -1.7204209e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0035999039 -13.629998 4668.7438 4670.0061 7572.2147 998.15674 1.1912043e-09 -1.3325396e-09 -13.629998 4668.7438 4670.0061 7572.2147 998.15674 1.1912043e-09 -1.3325396e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0035754498 -13.630013 3282.2773 3287.9412 6058.7234 998.79344 -2.1706056e-10 -1.4839521e-09 -13.630013 3282.2773 3287.9412 6058.7234 998.79344 -2.1706056e-10 -1.4839521e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0035472386 -13.630038 1901.7846 1906.5597 4547.2677 999.75792 -6.5912519e-10 -3.7848751e-09 -13.630038 1901.7846 1906.5597 4547.2677 999.75792 -6.5912519e-10 -3.7848751e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.00351361 -13.630038 528.78366 532.81965 3042.4399 998.22793 -2.5650498e-10 -5.289844e-10 -13.630038 528.78366 532.81965 3042.4399 998.22793 -2.5650498e-10 -5.289844e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0034793771 -13.630041 -845.90108 -840.74814 1542.8124 1000.0415 4.8577807e-10 3.2744335e-09 -13.630041 -845.90108 -840.74814 1542.8124 1000.0415 4.8577807e-10 3.2744335e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0034554703 -13.630038 -2213.1106 -2206.9456 46.667468 1000.2374 3.1926753e-10 -3.2998788e-09 -13.630038 -2213.1106 -2206.9456 46.667468 1000.2374 3.1926753e-10 -3.2998788e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0034248869 -13.630029 -3575.2405 -3567.468 -1444.3111 1000.374 3.7322487e-10 -1.1751169e-09 -13.630029 -3575.2405 -3567.468 -1444.3111 1000.374 3.7322487e-10 -1.1751169e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0033916584 -13.630019 -4933.1166 -4931.233 -2930.5505 1000.0253 -1.0147043e-11 4.0945418e-09 -13.630019 -4933.1166 -4931.233 -2930.5505 1000.0253 -1.0147043e-11 4.0945418e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.003360334 -13.629998 -6286.1091 -6285.8799 -4411.4258 999.78959 -1.4790851e-09 1.1467331e-09 -13.629998 -6286.1091 -6285.8799 -4411.4258 999.78959 -1.4790851e-09 1.1467331e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0033354105 -13.629975 -7641.4997 -7635.5531 -5888.6075 1000.5242 -1.3772381e-09 8.3809364e-10 -13.629975 -7641.4997 -7635.5531 -5888.6075 1000.5242 -1.3772381e-09 8.3809364e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.003303009 -13.62996 -8987.5882 -8982.188 -7361.8899 999.43661 -6.481692e-10 -3.1275428e-09 -13.62996 -8987.5882 -8982.188 -7361.8899 999.43661 -6.481692e-10 -3.1275428e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0032675461 -13.62992 -10329.063 -10327.074 -8827.7342 1000.2658 -2.2223245e-09 -2.0689524e-09 -13.62992 -10329.063 -10327.074 -8827.7342 1000.2658 -2.2223245e-09 -2.0689524e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0032393251 -13.62988 -11667.398 -11662.569 -10287.962 1001.2112 -4.5409879e-10 -3.4439247e-09 -13.62988 -11667.398 -11662.569 -10287.962 1001.2112 -4.5409879e-10 -3.4439247e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0032144539 -13.629847 -13001.138 -12994.789 -11748.911 1000.3904 2.5528094e-10 -7.324937e-10 -13.629847 -13001.138 -12994.789 -11748.911 1000.3904 2.5528094e-10 -7.324937e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0031828294 -13.629799 -14328.52 -14325.267 -13202.829 999.73486 1.2379896e-11 -3.5751944e-09 -13.629799 -14328.52 -14325.267 -13202.829 999.73486 1.2379896e-11 -3.5751944e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0031485428 -13.629742 -15655.239 -15651.624 -14647.133 999.51465 2.3377696e-10 1.7714328e-09 -13.629742 -15655.239 -15651.624 -14647.133 999.51465 2.3377696e-10 1.7714328e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0031250517 -13.629692 -16976.538 -16972.682 -16094.269 997.66286 3.5852555e-10 7.6831058e-10 -13.629692 -16976.538 -16972.682 -16094.269 997.66286 3.5852555e-10 7.6831058e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0030976572 -13.629633 -18293.888 -18289.466 -17534.353 997.98854 -9.9288634e-10 -7.312015e-10 -13.629633 -18293.888 -18289.466 -17534.353 997.98854 -9.9288634e-10 -7.312015e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0030648504 -13.629562 -19605.557 -19600.682 -18966.575 997.28762 1.2054703e-09 -1.1417552e-09 -13.629562 -19605.557 -19600.682 -18966.575 997.28762 1.2054703e-09 -1.1417552e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0030305231 -13.629498 -20912.751 -20910.316 -20397.556 998.30831 2.9292145e-11 -2.6990313e-09 -13.629498 -20912.751 -20910.316 -20397.556 998.30831 2.9292145e-11 -2.6990313e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0030090029 -13.62942 -22217.845 -22212.261 -21824.831 997.3763 -3.1671632e-10 6.7488563e-10 -13.62942 -22217.845 -22212.261 -21824.831 997.3763 -3.1671632e-10 6.7488563e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0029792586 -13.629337 -23517.688 -23512.212 -23243.883 997.8365 5.2879994e-10 8.9194191e-09 -13.629337 -23517.688 -23512.212 -23243.883 997.8365 5.2879994e-10 8.9194191e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0029479455 -13.629261 -24812.601 -24810.078 -24658.153 997.51692 -9.4093069e-10 -1.9767889e-09 -13.629261 -24812.601 -24810.078 -24658.153 997.51692 -9.4093069e-10 -1.9767889e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0029187487 -13.629169 -26104.417 -26100.003 -26067.355 997.00545 -3.9740838e-10 -1.0736637e-09 -13.629169 -26104.417 -26100.003 -26067.355 997.00545 -3.9740838e-10 -1.0736637e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 126 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0.0029072061 -13.629064 -27389.794 -27385.565 -27469.422 997.39772 -2.6135256e-10 -3.9413405e-09 -13.629064 -27389.794 -27385.565 -27469.422 997.39772 -2.6135256e-10 -3.9413405e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 47.945601254805829683 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 126 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 126 0 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 9.1568972e-11 2.2295752e-09 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 9.1568972e-11 2.2295752e-09 127 0 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 4.5443655e-10 2.4688417e-09 -13.630041 -845.90107 -840.74814 1542.8124 1000.0415 4.5443655e-10 2.4688417e-09 Loop time of 0.00711253 on 1 procs for 1 steps with 6 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 = -13.6300406352181 -13.6300406352181 -13.6300406352181 Force two-norm initial, final = 0.06271803 0.06271803 Force max component initial, final = 0.042696088 0.042696088 Final line search alpha, max atom move = 1.8297929e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051435 | 0.0051435 | 0.0051435 | 0.0 | 72.32 Bond | 1.874e-06 | 1.874e-06 | 1.874e-06 | 0.0 | 0.03 Kspace | 9.627e-06 | 9.627e-06 | 9.627e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089196 | 0.00089196 | 0.00089196 | 0.0 | 12.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.243e-06 | 1.243e-06 | 1.243e-06 | 0.0 | 0.02 Other | | 0.001064 | | | 14.96 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 127 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 127 0.0034793771 -13.630041 -845.90129 -840.74814 1542.8124 1000.0415 -2.0491592e-10 2.3254795e-09 -13.630041 -845.90129 -840.74814 1542.8124 1000.0415 -2.0491592e-10 2.3254795e-09 128 0.0034803364 -13.63004 -845.93493 -840.73565 1542.7284 999.98844 -8.7697392e-10 1.5685198e-09 -13.63004 -845.93493 -840.73565 1542.7284 999.98844 -8.7697392e-10 1.5685198e-09 Loop time of 0.00198944 on 1 procs for 1 steps with 6 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 = -13.6300406352181 -13.6300406352181 -13.6300402668287 Force two-norm initial, final = 0.0072799927 0.0072853404 Force max component initial, final = 0.0034793771 0.0034803364 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 | 0.0016445 | 0.0016445 | 0.0016445 | 0.0 | 82.66 Bond | 6.32e-07 | 6.32e-07 | 6.32e-07 | 0.0 | 0.03 Kspace | 3.346e-06 | 3.346e-06 | 3.346e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029814 | 0.00029814 | 0.00029814 | 0.0 | 14.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.287e-05 | | | 2.15 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0040976165 -13.62906 27401.352 27405.528 32466.319 999.01342 -3.0373451e-10 7.4738065e-10 -13.62906 27401.352 27405.528 32466.319 999.01342 -3.0373451e-10 7.4738065e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0040648505 -13.629146 25948.348 25951.722 30874.981 998.60812 -3.5463719e-10 -7.9028561e-10 -13.629146 25948.348 25951.722 30874.981 998.60812 -3.5463719e-10 -7.9028561e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0040390846 -13.629232 24498.833 24502.701 29287.658 999.37717 2.1468092e-09 1.1324986e-09 -13.629232 24498.833 24502.701 29287.658 999.37717 2.1468092e-09 1.1324986e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.004010265 -13.629331 23051.903 23057.261 27702.662 999.70935 1.3841197e-09 4.5490448e-09 -13.629331 23051.903 23057.261 27702.662 999.70935 1.3841197e-09 4.5490448e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0039733666 -13.629417 21611.733 21615.693 26124.67 999.15753 -5.7795998e-10 -1.615505e-09 -13.629417 21611.733 21615.693 26124.67 999.15753 -5.7795998e-10 -1.615505e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0039419122 -13.629482 20176.633 20179.727 24553.473 998.64104 -7.5906581e-10 -6.5995676e-10 -13.629482 20176.633 20179.727 24553.473 998.64104 -7.5906581e-10 -6.5995676e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0039161057 -13.629552 18744.151 18749.071 22983.311 999.3592 2.6743395e-10 2.0549772e-09 -13.629552 18744.151 18749.071 22983.311 999.3592 2.6743395e-10 2.0549772e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0038845073 -13.629631 17315.676 17320.074 21420.749 999.08871 2.0248914e-10 1.3436168e-10 -13.629631 17315.676 17320.074 21420.749 999.08871 2.0248914e-10 1.3436168e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003849842 -13.62969 15892.895 15896.465 19864.997 998.85717 -2.4292669e-11 1.3313371e-09 -13.62969 15892.895 15896.465 19864.997 998.85717 -2.4292669e-11 1.3313371e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0038199268 -13.62973 14477.426 14479.992 18310.289 998.35204 1.2419772e-09 7.7510195e-11 -13.62973 14477.426 14479.992 18310.289 998.35204 1.2419772e-09 7.7510195e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003794939 -13.629794 13060.248 13065.122 16761.128 999.3729 -8.5396853e-10 -1.6287255e-09 -13.629794 13060.248 13065.122 16761.128 999.3729 -8.5396853e-10 -1.6287255e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0037596734 -13.629845 11649.501 11654.645 15220.981 998.65281 2.8265526e-10 -5.5439157e-09 -13.629845 11649.501 11654.645 15220.981 998.65281 2.8265526e-10 -5.5439157e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0037254761 -13.629879 10246.574 10249.674 13677.9 998.94938 1.0532674e-09 -4.3356632e-09 -13.629879 10246.574 10249.674 13677.9 998.94938 1.0532674e-09 -4.3356632e-09 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0036974715 -13.629915 8844.2646 8849.2562 12145.25 998.40354 -1.1712479e-12 -1.7629241e-09 -13.629915 8844.2646 8849.2562 12145.25 998.40354 -1.1712479e-12 -1.7629241e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0036728493 -13.629952 7446.2351 7451.2868 10617.313 999.10907 5.9329675e-10 3.4117848e-10 -13.629952 7446.2351 7451.2868 10617.313 999.10907 5.9329675e-10 3.4117848e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0036372809 -13.62999 6053.6359 6058.6149 9089.3367 999.72857 -2.9464255e-10 -2.2105031e-09 -13.62999 6053.6359 6058.6149 9089.3367 999.72857 -2.9464255e-10 -2.2105031e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003601741 -13.629999 4668.5552 4670.063 7572.0866 998.0788 -1.0946531e-09 2.4364593e-09 -13.629999 4668.5552 4670.063 7572.0866 998.0788 -1.0946531e-09 2.4364593e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003576738 -13.630013 3282.352 3288.0633 6058.6952 998.64203 6.8219554e-11 -2.5147532e-09 -13.630013 3282.352 3288.0633 6058.6952 998.64203 6.8219554e-11 -2.5147532e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0035500511 -13.630037 1901.8676 1906.5314 4547.3346 999.82503 2.395809e-10 2.1644482e-09 -13.630037 1901.8676 1906.5314 4547.3346 999.82503 2.395809e-10 2.1644482e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0035151459 -13.63004 528.53366 532.57421 3042.2064 998.04993 -5.7833961e-10 -1.5091946e-09 -13.63004 528.53366 532.57421 3042.2064 998.04993 -5.7833961e-10 -1.5091946e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0034803364 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -1.1233833e-09 8.8947267e-10 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -1.1233833e-09 8.8947267e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003457839 -13.630037 -2212.9242 -2206.8828 46.65873 1000.218 3.6487889e-10 -3.4110057e-09 -13.630037 -2212.9242 -2206.8828 46.65873 1000.218 3.6487889e-10 -3.4110057e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0034259374 -13.630029 -3575.2975 -3567.2752 -1444.3294 1000.398 3.6568343e-10 -1.6144008e-10 -13.630029 -3575.2975 -3567.2752 -1444.3294 1000.398 3.6568343e-10 -1.6144008e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0033922595 -13.630019 -4933.3251 -4931.3239 -2930.6563 1000.1234 -2.7652987e-10 5.6857477e-09 -13.630019 -4933.3251 -4931.3239 -2930.6563 1000.1234 -2.7652987e-10 5.6857477e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003362537 -13.629999 -6286.2275 -6285.8344 -4411.5534 999.87781 5.3755126e-10 2.9918603e-09 -13.629999 -6286.2275 -6285.8344 -4411.5534 999.87781 5.3755126e-10 2.9918603e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0033362323 -13.629974 -7641.2896 -7635.3492 -5888.54 1000.3462 -1.1315075e-09 1.8253239e-09 -13.629974 -7641.2896 -7635.3492 -5888.54 1000.3462 -1.1315075e-09 1.8253239e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0033047016 -13.62996 -8987.6899 -8982.0698 -7361.9238 999.35758 -8.3569789e-10 -2.84373e-09 -13.62996 -8987.6899 -8982.0698 -7361.9238 999.35758 -8.3569789e-10 -2.84373e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0032689999 -13.629919 -10328.855 -10326.983 -8827.6558 1000.2294 -3.9978293e-10 -1.7836176e-09 -13.629919 -10328.855 -10326.983 -8827.6558 1000.2294 -3.9978293e-10 -1.7836176e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0032410143 -13.629881 -11667.495 -11662.568 -10288.241 1001.2683 1.1699017e-09 -3.1608143e-09 -13.629881 -11667.495 -11662.568 -10288.241 1001.2683 1.1699017e-09 -3.1608143e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0032164798 -13.629848 -13001.228 -12994.748 -11748.968 1000.44 -1.0973441e-11 -9.9913541e-10 -13.629848 -13001.228 -12994.748 -11748.968 1000.44 -1.0973441e-11 -9.9913541e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0031864104 -13.6298 -14328.577 -14325.202 -13202.956 999.69432 -1.4671397e-10 -1.4327592e-09 -13.6298 -14328.577 -14325.202 -13202.956 999.69432 -1.4671397e-10 -1.4327592e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0031497191 -13.629742 -15655.318 -15651.578 -14647.165 999.62926 -7.4441145e-10 4.0348682e-09 -13.629742 -15655.318 -15651.578 -14647.165 999.62926 -7.4441145e-10 4.0348682e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0031268943 -13.629692 -16976.628 -16972.944 -16094.241 997.74473 3.9638757e-10 4.9081705e-09 -13.629692 -16976.628 -16972.944 -16094.241 997.74473 3.9638757e-10 4.9081705e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0030995504 -13.629633 -18294.054 -18289.558 -17534.47 998.02611 -5.1970043e-10 -6.8961808e-10 -13.629633 -18294.054 -18289.558 -17534.47 998.02611 -5.1970043e-10 -6.8961808e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0030654339 -13.629561 -19605.553 -19600.647 -18966.683 997.27928 7.120575e-10 1.0762316e-09 -13.629561 -19605.553 -19600.647 -18966.683 997.27928 7.120575e-10 1.0762316e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.003033595 -13.629498 -20912.636 -20910.274 -20397.457 998.27482 -3.7647533e-10 1.3160499e-09 -13.629498 -20912.636 -20910.274 -20397.457 998.27482 -3.7647533e-10 1.3160499e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0030095713 -13.62942 -22218.053 -22212.208 -21824.895 997.37777 7.0893455e-10 1.4945941e-09 -13.62942 -22218.053 -22212.208 -21824.895 997.37777 7.0893455e-10 1.4945941e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0029801392 -13.629337 -23517.598 -23512.3 -23243.778 997.83179 -1.1111614e-09 2.5927765e-09 -13.629337 -23517.598 -23512.3 -23243.778 997.83179 -1.1111614e-09 2.5927765e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0029652052 -13.629262 -24812.737 -24809.948 -24658.272 997.45426 -7.2946969e-10 2.1745562e-09 -13.629262 -24812.737 -24809.948 -24658.272 997.45426 -7.2946969e-10 2.1745562e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0029588764 -13.629169 -26104.501 -26099.887 -26067.22 996.94936 1.8394033e-09 -2.335638e-09 -13.629169 -26104.501 -26099.887 -26067.22 996.94936 1.8394033e-09 -2.335638e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 128 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0.0029520608 -13.629064 -27389.948 -27385.572 -27469.452 997.33943 8.6180102e-10 2.3592782e-09 -13.629064 -27389.948 -27385.572 -27469.452 997.33943 8.6180102e-10 2.3592782e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 47.980739681735343538 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 128 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 128 0 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -1.1939733e-09 8.8395307e-10 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -1.1939733e-09 8.8395307e-10 129 0 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -9.7698996e-10 1.4326087e-09 -13.63004 -845.93494 -840.73565 1542.7284 999.98844 -9.7698996e-10 1.4326087e-09 Loop time of 0.00712591 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300402668481 -13.6300402668481 -13.6300402668481 Force two-norm initial, final = 0.062715804 0.062715804 Force max component initial, final = 0.042693762 0.042693762 Final line search alpha, max atom move = 1.8298926e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051471 | 0.0051471 | 0.0051471 | 0.0 | 72.23 Bond | 1.834e-06 | 1.834e-06 | 1.834e-06 | 0.0 | 0.03 Kspace | 9.828e-06 | 9.828e-06 | 9.828e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088842 | 0.00088842 | 0.00088842 | 0.0 | 12.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.242e-06 | 1.242e-06 | 1.242e-06 | 0.0 | 0.02 Other | | 0.001078 | | | 15.12 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 129 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 129 0.0034803364 -13.63004 -845.93515 -840.73565 1542.7284 999.98844 -9.6221659e-10 1.4797782e-09 -13.63004 -845.93515 -840.73565 1542.7284 999.98844 -9.6221659e-10 1.4797782e-09 130 0.0034830712 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 6.5034715e-10 -2.5912181e-09 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 6.5034715e-10 -2.5912181e-09 Loop time of 0.00198916 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300402668481 -13.6300402668481 -13.630041787861 Force two-norm initial, final = 0.007285058 0.0072937731 Force max component initial, final = 0.0034803364 0.0034830712 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 | 0.0016368 | 0.0016368 | 0.0016368 | 0.0 | 82.29 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 0.03 Kspace | 3.326e-06 | 3.326e-06 | 3.326e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002969 | 0.0002969 | 0.0002969 | 0.0 | 14.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.15e-05 | | | 2.59 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.004099513 -13.629061 27401.252 27405.168 32465.957 998.85466 1.2665348e-09 7.879026e-10 -13.629061 27401.252 27405.168 32465.957 998.85466 1.2665348e-09 7.879026e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0040659368 -13.629149 25947.984 25951.248 30874.705 998.56426 -4.1832413e-10 -8.4801369e-10 -13.629149 25947.984 25951.248 30874.705 998.56426 -4.1832413e-10 -8.4801369e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0040415214 -13.629231 24498.8 24502.81 29287.7 999.19544 3.3743693e-10 8.7334314e-10 -13.629231 24498.8 24502.81 29287.7 999.19544 3.3743693e-10 8.7334314e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0040101698 -13.62933 23052.073 23057.492 27702.729 999.40632 4.5382482e-10 4.7630391e-09 -13.62933 23052.073 23057.492 27702.729 999.40632 4.5382482e-10 4.7630391e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0039751345 -13.629416 21611.737 21615.575 26124.781 999.09205 -7.0475449e-10 3.7660786e-09 -13.629416 21611.737 21615.575 26124.781 999.09205 -7.0475449e-10 3.7660786e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0039435378 -13.629483 20176.368 20179.414 24553.562 998.6776 -1.5129204e-10 -1.1786294e-09 -13.629483 20176.368 20179.414 24553.562 998.6776 -1.5129204e-10 -1.1786294e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0039183593 -13.629552 18744.185 18749.386 22983.326 999.13557 -3.5497869e-10 1.064909e-09 -13.629552 18744.185 18749.386 22983.326 999.13557 -3.5497869e-10 1.064909e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0038849941 -13.629633 17315.399 17319.971 21420.529 998.98682 -2.1483348e-10 -2.175864e-09 -13.629633 17315.399 17319.971 21420.529 998.98682 -2.1483348e-10 -2.175864e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0038495449 -13.629689 15893.08 15896.602 19865.045 998.79042 5.27073e-10 2.4130296e-09 -13.629689 15893.08 15896.602 19865.045 998.79042 5.27073e-10 2.4130296e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0038209518 -13.629731 14477.235 14479.859 18310.032 998.35038 -1.0122742e-09 -3.2397433e-09 -13.629731 14477.235 14479.859 18310.032 998.35038 -1.0122742e-09 -3.2397433e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0037963977 -13.629795 13060.058 13065.056 16761.027 999.35463 -4.0313277e-10 -5.5999803e-09 -13.629795 13060.058 13065.056 16761.027 999.35463 -4.0313277e-10 -5.5999803e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0037605457 -13.629845 11649.356 11654.674 15221.025 998.5766 5.4798873e-10 2.1061727e-09 -13.629845 11649.356 11654.674 15221.025 998.5766 5.4798873e-10 2.1061727e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0037265711 -13.62988 10246.339 10249.595 13677.585 998.75826 3.947371e-10 4.097623e-09 -13.62988 10246.339 10249.595 13677.585 998.75826 3.947371e-10 4.097623e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0036990511 -13.629913 8844.5991 8849.6439 12145.258 998.54758 2.430664e-11 -1.7063886e-09 -13.629913 8844.5991 8849.6439 12145.258 998.54758 2.430664e-11 -1.7063886e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0036766185 -13.629953 7445.9808 7451.2832 10617.396 999.08563 1.7373677e-10 -4.1046758e-10 -13.629953 7445.9808 7451.2832 10617.396 999.08563 1.7373677e-10 -4.1046758e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0036380738 -13.62999 6053.6954 6058.5098 9089.3026 999.68584 1.1345905e-11 -2.8133874e-09 -13.62999 6053.6954 6058.5098 9089.3026 999.68584 1.1345905e-11 -2.8133874e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0036033497 -13.629998 4668.6142 4670.0957 7572.1297 998.1669 -1.0509759e-09 -3.3814829e-09 -13.629998 4668.6142 4670.0957 7572.1297 998.1669 -1.0509759e-09 -3.3814829e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0035772319 -13.630014 3282.0252 3287.9912 6058.6491 998.70913 -8.6101773e-10 3.0458386e-09 -13.630014 3282.0252 3287.9912 6058.6491 998.70913 -8.6101773e-10 3.0458386e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0035511587 -13.630038 1901.6676 1906.4568 4547.3508 999.85563 4.9921855e-10 2.6113167e-09 -13.630038 1901.6676 1906.4568 4547.3508 999.85563 4.9921855e-10 2.6113167e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0035166356 -13.63004 528.66769 532.48085 3042.1632 997.99025 2.4058335e-10 -1.0218286e-09 -13.63004 528.66769 532.48085 3042.1632 997.99025 2.4058335e-10 -1.0218286e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0034830712 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 1.297545e-10 -2.5127293e-09 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 1.297545e-10 -2.5127293e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0034580472 -13.630038 -2213.0474 -2206.9813 46.599012 1000.2234 1.1385788e-09 -2.1361538e-09 -13.630038 -2213.0474 -2206.9813 46.599012 1000.2234 1.1385788e-09 -2.1361538e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.003428938 -13.63003 -3575.2968 -3567.3858 -1444.5809 1000.4422 -1.4052914e-09 -2.0244303e-09 -13.63003 -3575.2968 -3567.3858 -1444.5809 1000.4422 -1.4052914e-09 -2.0244303e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0033948699 -13.630019 -4933.2782 -4931.2308 -2930.7307 1000.2382 8.541855e-10 5.4534469e-09 -13.630019 -4933.2782 -4931.2308 -2930.7307 1000.2382 8.541855e-10 5.4534469e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.003363837 -13.629999 -6286.2733 -6285.9628 -4411.5652 999.91821 7.143206e-10 -3.667896e-09 -13.629999 -6286.2733 -6285.9628 -4411.5652 999.91821 7.143206e-10 -3.667896e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.003336056 -13.629974 -7641.2361 -7635.5088 -5888.5068 1000.4275 -1.2633863e-09 -2.0275409e-09 -13.629974 -7641.2361 -7635.5088 -5888.5068 1000.4275 -1.2633863e-09 -2.0275409e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0033063327 -13.62996 -8987.6542 -8981.9505 -7361.7312 999.37844 -5.0691912e-10 8.4911336e-10 -13.62996 -8987.6542 -8981.9505 -7361.7312 999.37844 -5.0691912e-10 8.4911336e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0032710561 -13.62992 -10329.122 -10327.129 -8827.7141 1000.1611 -1.6659662e-09 1.103796e-09 -13.62992 -10329.122 -10327.129 -8827.7141 1000.1611 -1.6659662e-09 1.103796e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.003242186 -13.62988 -11667.491 -11662.467 -10288.004 1001.0323 7.5538263e-10 -2.3875726e-09 -13.62988 -11667.491 -11662.467 -10288.004 1001.0323 7.5538263e-10 -2.3875726e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0032178773 -13.629848 -13001.298 -12994.8 -11748.999 1000.3078 4.2548891e-11 -1.7331065e-09 -13.629848 -13001.298 -12994.8 -11748.999 1000.3078 4.2548891e-11 -1.7331065e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0031871779 -13.6298 -14328.545 -14325.227 -13202.832 999.68355 -9.741414e-10 -5.0098172e-09 -13.6298 -14328.545 -14325.227 -13202.832 999.68355 -9.741414e-10 -5.0098172e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0031513925 -13.629742 -15655.411 -15651.674 -14647.193 999.56903 -2.0336339e-11 1.1854557e-09 -13.629742 -15655.411 -15651.674 -14647.193 999.56903 -2.0336339e-11 1.1854557e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0031285195 -13.629691 -16976.377 -16972.77 -16094.29 997.63584 -2.8188307e-10 1.888064e-09 -13.629691 -16976.377 -16972.77 -16094.29 997.63584 -2.8188307e-10 1.888064e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0031010351 -13.629633 -18293.918 -18289.506 -17534.627 998.00813 -4.6878135e-11 -8.7968953e-10 -13.629633 -18293.918 -18289.506 -17534.627 998.00813 -4.6878135e-11 -8.7968953e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030691089 -13.629561 -19605.297 -19600.637 -18966.477 997.27982 -7.7140099e-10 -2.0537697e-09 -13.629561 -19605.297 -19600.637 -18966.477 997.27982 -7.7140099e-10 -2.0537697e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030347865 -13.629498 -20912.743 -20910.411 -20397.485 998.17594 1.967456e-10 6.9580816e-11 -13.629498 -20912.743 -20910.411 -20397.485 998.17594 1.967456e-10 6.9580816e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030171108 -13.629421 -22217.867 -22212.35 -21824.94 997.2662 -1.0197133e-10 -1.2368654e-09 -13.629421 -22217.867 -22212.35 -21824.94 997.2662 -1.0197133e-10 -1.2368654e-09 Loop time of 5.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030107048 -13.629338 -23517.737 -23512.443 -23243.836 997.87421 2.5735762e-09 1.7353554e-09 -13.629338 -23517.737 -23512.443 -23243.836 997.87421 2.5735762e-09 1.7353554e-09 Loop time of 4.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030046964 -13.629261 -24812.702 -24809.969 -24658.187 997.39076 -8.2422071e-10 -1.9362558e-10 -13.629261 -24812.702 -24809.969 -24658.187 997.39076 -8.2422071e-10 -1.9362558e-10 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0030001783 -13.629169 -26104.563 -26099.72 -26067.317 996.86479 5.5622815e-10 1.9018816e-09 -13.629169 -26104.563 -26099.72 -26067.317 996.86479 5.5622815e-10 1.9018816e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 130 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0.0029933659 -13.629064 -27389.844 -27385.555 -27469.445 997.39667 6.5546461e-10 -1.2512087e-09 -13.629064 -27389.844 -27385.555 -27469.445 997.39667 6.5546461e-10 -1.2512087e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.178979845246360014 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 130 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 130 0 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 1.7431172e-10 -2.017765e-09 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 1.7431172e-10 -2.017765e-09 131 0 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 3.4459184e-10 -1.8014159e-09 -13.630042 -846.41283 -840.74304 1542.6189 999.97209 3.4459184e-10 -1.8014159e-09 Loop time of 0.00715211 on 1 procs for 1 steps with 6 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300417878804 -13.6300417878804 -13.6300417878804 Force two-norm initial, final = 0.06271849 0.06271849 Force max component initial, final = 0.042690734 0.042690734 Final line search alpha, max atom move = 1.8300224e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051556 | 0.0051556 | 0.0051556 | 0.0 | 72.08 Bond | 1.873e-06 | 1.873e-06 | 1.873e-06 | 0.0 | 0.03 Kspace | 9.72e-06 | 9.72e-06 | 9.72e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088945 | 0.00088945 | 0.00088945 | 0.0 | 12.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.212e-06 | 1.212e-06 | 1.212e-06 | 0.0 | 0.02 Other | | 0.001094 | | | 15.30 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 131 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 131 0.0034830712 -13.630042 -846.41304 -840.74304 1542.6189 999.97209 3.8734852e-11 -1.8260858e-09 -13.630042 -846.41304 -840.74304 1542.6189 999.97209 3.8734852e-11 -1.8260858e-09 132 0.0034841806 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -3.8541315e-10 2.1525141e-09 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -3.8541315e-10 2.1525141e-09 Loop time of 0.00198612 on 1 procs for 1 steps with 6 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 = -13.6300417878804 -13.6300417878804 -13.6300406379448 Force two-norm initial, final = 0.0072937731 0.0073028215 Force max component initial, final = 0.0034830712 0.0034841806 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 | 0.0016431 | 0.0016431 | 0.0016431 | 0.0 | 82.73 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 0.03 Kspace | 3.307e-06 | 3.307e-06 | 3.307e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029617 | 0.00029617 | 0.00029617 | 0.0 | 14.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.288e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0041012 -13.629061 27401.187 27405.423 32466.086 998.86995 1.0293365e-09 -4.227045e-09 -13.629061 27401.187 27405.423 32466.086 998.86995 1.0293365e-09 -4.227045e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0040676877 -13.629147 25948.214 25951.55 30874.744 998.39286 1.0732176e-10 -3.8001384e-10 -13.629147 25948.214 25951.55 30874.744 998.39286 1.0732176e-10 -3.8001384e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0040432016 -13.629231 24499.139 24502.561 29287.731 999.15601 1.6916534e-09 -6.5007905e-10 -13.629231 24499.139 24502.561 29287.731 999.15601 1.6916534e-09 -6.5007905e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0040110513 -13.629331 23051.927 23057.558 27702.629 999.33698 8.7556514e-10 3.614206e-09 -13.629331 23051.927 23057.558 27702.629 999.33698 8.7556514e-10 3.614206e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0039753664 -13.629416 21611.793 21615.398 26124.804 998.96945 -1.5779857e-10 2.6678179e-10 -13.629416 21611.793 21615.398 26124.804 998.96945 -1.5779857e-10 2.6678179e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0039448161 -13.629482 20176.416 20179.556 24553.486 998.63984 9.4554279e-10 2.2532625e-09 -13.629482 20176.416 20179.556 24553.486 998.63984 9.4554279e-10 2.2532625e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0039202735 -13.629553 18744.141 18749.104 22983.19 999.07315 -7.1748448e-10 -4.6585466e-09 -13.629553 18744.141 18749.104 22983.19 999.07315 -7.1748448e-10 -4.6585466e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0038871519 -13.629631 17315.614 17320.143 21420.651 998.96323 1.1411209e-09 -1.7706483e-09 -13.629631 17315.614 17320.143 21420.651 998.96323 1.1411209e-09 -1.7706483e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0038523264 -13.62969 15892.882 15896.659 19864.838 998.80052 2.3060629e-10 2.7026574e-09 -13.62969 15892.882 15896.659 19864.838 998.80052 2.3060629e-10 2.7026574e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0038230153 -13.629732 14477.229 14479.816 18310.062 998.19617 -9.3568737e-11 -2.7278215e-10 -13.629732 14477.229 14479.816 18310.062 998.19617 -9.3568737e-11 -2.7278215e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0037965767 -13.629794 13060.102 13065.217 16761.161 999.30311 -8.0787218e-10 -9.8518533e-10 -13.629794 13060.102 13065.217 16761.161 999.30311 -8.0787218e-10 -9.8518533e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0037627395 -13.629845 11649.143 11654.909 15221.141 998.61518 -5.2856827e-10 -2.7190079e-09 -13.629845 11649.143 11654.909 15221.141 998.61518 -5.2856827e-10 -2.7190079e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0037283564 -13.62988 10246.501 10249.555 13677.528 998.63585 3.3359237e-10 2.4223689e-09 -13.62988 10246.501 10249.555 13677.528 998.63585 3.3359237e-10 2.4223689e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0036999641 -13.629914 8844.4553 8849.6055 12145.263 998.47847 1.0219024e-09 -2.4012195e-09 -13.629914 8844.4553 8849.6055 12145.263 998.47847 1.0219024e-09 -2.4012195e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0036766505 -13.629952 7446.1818 7451.2956 10617.342 999.1502 1.5632299e-09 -2.8083315e-09 -13.629952 7446.1818 7451.2956 10617.342 999.1502 1.5632299e-09 -2.8083315e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.003638737 -13.62999 6053.7105 6058.5256 9089.1802 999.47521 -1.7888163e-10 1.2315076e-09 -13.62999 6053.7105 6058.5256 9089.1802 999.47521 -1.7888163e-10 1.2315076e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0036043661 -13.629998 4668.6431 4670.0419 7572.147 998.05252 -3.0384588e-12 3.6124258e-09 -13.629998 4668.6431 4670.0419 7572.147 998.05252 -3.0384588e-12 3.6124258e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0035792811 -13.630013 3282.1938 3288.0826 6058.6875 998.65853 4.7525874e-10 5.2137645e-09 -13.630013 3282.1938 3288.0826 6058.6875 998.65853 4.7525874e-10 5.2137645e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0035505541 -13.630037 1902.0437 1906.3571 4547.3478 999.82164 -1.3583062e-09 -2.8421053e-09 -13.630037 1902.0437 1906.3571 4547.3478 999.82164 -1.3583062e-09 -2.8421053e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0035164535 -13.630039 528.65031 532.62743 3042.3272 998.01913 -1.3206365e-11 1.0496761e-09 -13.630039 528.65031 532.62743 3042.3272 998.01913 -1.3206365e-11 1.0496761e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0034841806 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 2.2834937e-11 1.4280637e-09 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 2.2834937e-11 1.4280637e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0034597938 -13.630037 -2213.1138 -2206.8342 46.559597 1000.2136 -1.52708e-09 -3.2821422e-09 -13.630037 -2213.1138 -2206.8342 46.559597 1000.2136 -1.52708e-09 -3.2821422e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0034301704 -13.630029 -3575.2802 -3567.3113 -1444.2915 1000.291 -7.6257651e-10 -6.0274747e-09 -13.630029 -3575.2802 -3567.3113 -1444.2915 1000.291 -7.6257651e-10 -6.0274747e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0033968485 -13.630019 -4933.0694 -4931.1996 -2930.6398 1000.0451 1.2796264e-09 2.0659235e-09 -13.630019 -4933.0694 -4931.1996 -2930.6398 1000.0451 1.2796264e-09 2.0659235e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0033648769 -13.629999 -6286.3249 -6286.0424 -4411.5432 999.91583 -7.1317474e-10 -2.9153022e-09 -13.629999 -6286.3249 -6286.0424 -4411.5432 999.91583 -7.1317474e-10 -2.9153022e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.003336656 -13.629974 -7641.3903 -7635.3763 -5888.5944 1000.3246 -1.8046942e-09 -7.703888e-10 -13.629974 -7641.3903 -7635.3763 -5888.5944 1000.3246 -1.8046942e-09 -7.703888e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0033082228 -13.62996 -8987.7178 -8982.0898 -7361.8647 999.35009 -1.2830314e-09 4.5275588e-11 -13.62996 -8987.7178 -8982.0898 -7361.8647 999.35009 -1.2830314e-09 4.5275588e-11 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0032732007 -13.62992 -10329.257 -10327.005 -8827.6647 1000.3275 -6.043947e-10 4.125069e-09 -13.62992 -10329.257 -10327.005 -8827.6647 1000.3275 -6.043947e-10 4.125069e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0032442844 -13.62988 -11667.402 -11662.609 -10288.096 1001.1152 -9.956619e-11 -1.7842691e-09 -13.62988 -11667.402 -11662.609 -10288.096 1001.1152 -9.956619e-11 -1.7842691e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0032195895 -13.629847 -13001.089 -12994.865 -11748.823 1000.3777 -5.8054477e-10 -6.7081988e-10 -13.629847 -13001.089 -12994.865 -11748.823 1000.3777 -5.8054477e-10 -6.7081988e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0031871837 -13.6298 -14328.684 -14325.179 -13202.822 999.73017 -3.3119065e-10 -4.6639165e-09 -13.6298 -14328.684 -14325.179 -13202.822 999.73017 -3.3119065e-10 -4.6639165e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0031529793 -13.629743 -15655.297 -15651.678 -14647.207 999.41349 -2.4362284e-10 2.8895395e-09 -13.629743 -15655.297 -15651.678 -14647.207 999.41349 -2.4362284e-10 2.8895395e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0031298193 -13.629692 -16976.661 -16972.848 -16094.116 997.52457 -2.9840633e-10 -1.9375949e-09 -13.629692 -16976.661 -16972.848 -16094.116 997.52457 -2.9840633e-10 -1.9375949e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0031024033 -13.629633 -18293.776 -18289.402 -17534.534 998.05876 7.1379057e-10 -1.649859e-09 -13.629633 -18293.776 -18289.402 -17534.534 998.05876 7.1379057e-10 -1.649859e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030706162 -13.629562 -19605.694 -19600.623 -18966.667 997.17145 2.0207962e-10 -1.9922771e-09 -13.629562 -19605.694 -19600.623 -18966.667 997.17145 2.0207962e-10 -1.9922771e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030663755 -13.629498 -20912.571 -20910.426 -20397.544 998.2887 1.2805912e-10 9.7735815e-10 -13.629498 -20912.571 -20910.426 -20397.544 998.2887 1.2805912e-10 9.7735815e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030553128 -13.629419 -22217.677 -22212.067 -21824.747 997.17909 -9.370076e-10 -2.7210895e-09 -13.629419 -22217.677 -22212.067 -21824.747 997.17909 -9.370076e-10 -2.7210895e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030460725 -13.629337 -23517.726 -23512.257 -23243.645 997.86531 -2.6550747e-10 -1.7022357e-09 -13.629337 -23517.726 -23512.257 -23243.645 997.86531 -2.6550747e-10 -1.7022357e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030425854 -13.629261 -24812.722 -24809.787 -24658.12 997.41687 -1.6441335e-09 5.5561893e-10 -13.629261 -24812.722 -24809.787 -24658.12 997.41687 -1.6441335e-09 5.5561893e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030381357 -13.629168 -26104.499 -26099.657 -26067.117 996.94711 -2.1526632e-10 -6.4185652e-10 -13.629168 -26104.499 -26099.657 -26067.117 996.94711 -2.1526632e-10 -6.4185652e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 132 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0.0030321088 -13.629064 -27389.905 -27385.48 -27469.424 997.39398 1.3557967e-10 3.9050503e-09 -13.629064 -27389.905 -27385.48 -27469.424 997.39398 1.3557967e-10 3.9050503e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.028864037997145431 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 132 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 132 0 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -4.2064891e-11 2.0539617e-09 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -4.2064891e-11 2.0539617e-09 133 0 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -1.3437192e-10 8.9559386e-10 -13.630041 -845.89839 -840.81329 1542.6251 1000.0163 -1.3437192e-10 8.9559386e-10 Loop time of 0.00713199 on 1 procs for 1 steps with 6 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300406379254 -13.6300406379254 -13.6300406379254 Force two-norm initial, final = 0.062714731 0.062714731 Force max component initial, final = 0.042690904 0.042690904 Final line search alpha, max atom move = 1.8300151e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 72.28 Bond | 1.873e-06 | 1.873e-06 | 1.873e-06 | 0.0 | 0.03 Kspace | 9.899e-06 | 9.899e-06 | 9.899e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088103 | 0.00088103 | 0.00088103 | 0.0 | 12.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.263e-06 | 1.263e-06 | 1.263e-06 | 0.0 | 0.02 Other | | 0.001083 | | | 15.19 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 133 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0034841806 -13.630041 -845.89859 -840.81329 1542.6251 1000.0163 1.6459626e-10 2.1507613e-09 -13.630041 -845.89859 -840.81329 1542.6251 1000.0163 1.6459626e-10 2.1507613e-09 134 0.0034859299 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 -2.0667689e-10 2.0037544e-09 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 -2.0667689e-10 2.0037544e-09 Loop time of 0.00198458 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300406379254 -13.6300406379254 -13.63004190744 Force two-norm initial, final = 0.0073024717 0.0073100862 Force max component initial, final = 0.0034841806 0.0034859299 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 | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 82.84 Bond | 6.2e-07 | 6.2e-07 | 6.2e-07 | 0.0 | 0.03 Kspace | 3.247e-06 | 3.247e-06 | 3.247e-06 | 0.0 | 0.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029352 | 0.00029352 | 0.00029352 | 0.0 | 14.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.312e-05 | | | 2.17 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0041009799 -13.629062 27401.189 27405.312 32465.846 998.78979 1.2354622e-09 3.4333814e-09 -13.629062 27401.189 27405.312 32465.846 998.78979 1.2354622e-09 3.4333814e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0040703196 -13.629147 25948.183 25951.536 30874.794 998.46916 1.2032126e-09 4.4060644e-10 -13.629147 25948.183 25951.536 30874.794 998.46916 1.2032126e-09 4.4060644e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0040435222 -13.629233 24498.439 24502.488 29287.627 999.07375 1.094827e-10 3.2059306e-09 -13.629233 24498.439 24502.488 29287.627 999.07375 1.094827e-10 3.2059306e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0040136318 -13.62933 23052.008 23057.493 27702.878 999.33456 1.4936149e-09 7.2683765e-10 -13.62933 23052.008 23057.493 27702.878 999.33456 1.4936149e-09 7.2683765e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0039748719 -13.629416 21611.99 21615.596 26124.759 999.0887 9.9714408e-10 -3.2089279e-10 -13.629416 21611.99 21615.596 26124.759 999.0887 9.9714408e-10 -3.2089279e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0039464022 -13.629481 20176.663 20179.379 24553.631 998.38529 -2.1002421e-09 -1.2919403e-09 -13.629481 20176.663 20179.379 24553.631 998.38529 -2.1002421e-09 -1.2919403e-09 Loop time of 5.21e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0039209902 -13.629552 18744.142 18749.381 22983.237 999.08019 1.7862219e-10 3.2362762e-09 -13.629552 18744.142 18749.381 22983.237 999.08019 1.7862219e-10 3.2362762e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0038872169 -13.629633 17315.41 17319.934 21420.35 998.9103 -6.2620451e-10 -2.5960734e-09 -13.629633 17315.41 17319.934 21420.35 998.9103 -6.2620451e-10 -2.5960734e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.003854222 -13.629689 15893.154 15896.54 19865.115 998.70288 -5.2305201e-10 3.2913736e-09 -13.629689 15893.154 15896.54 19865.115 998.70288 -5.2305201e-10 3.2913736e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0038243245 -13.629732 14477.183 14479.657 18309.998 998.11085 6.7575157e-10 -5.7157335e-09 -13.629732 14477.183 14479.657 18309.998 998.11085 6.7575157e-10 -5.7157335e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0037978511 -13.629795 13059.961 13065.052 16761.112 999.17804 -1.4733861e-09 1.224038e-09 -13.629795 13059.961 13065.052 16761.112 999.17804 -1.4733861e-09 1.224038e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0037632427 -13.629846 11649.28 11654.523 15220.962 998.38089 5.8671884e-10 1.9459717e-09 -13.629846 11649.28 11654.523 15220.962 998.38089 5.8671884e-10 1.9459717e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0037284493 -13.62988 10246.418 10249.493 13677.692 998.55228 3.0169142e-11 -2.3207174e-10 -13.62988 10246.418 10249.493 13677.692 998.55228 3.0169142e-11 -2.3207174e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0037003475 -13.629913 8844.4348 8849.4809 12145.32 998.40968 8.3165323e-10 1.5267425e-09 -13.629913 8844.4348 8849.4809 12145.32 998.40968 8.3165323e-10 1.5267425e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0036782029 -13.629952 7446.1703 7451.4449 10617.417 999.00017 -1.2414373e-09 9.1627494e-11 -13.629952 7446.1703 7451.4449 10617.417 999.00017 -1.2414373e-09 9.1627494e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0036406936 -13.62999 6053.4905 6058.545 9089.3048 999.5304 9.4825679e-10 -1.6697502e-09 -13.62999 6053.4905 6058.545 9089.3048 999.5304 9.4825679e-10 -1.6697502e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0036065538 -13.629998 4668.7914 4670.12 7572.2 998.06081 -2.6681417e-10 -2.9919455e-09 -13.629998 4668.7914 4670.12 7572.2 998.06081 -2.6681417e-10 -2.9919455e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0035818363 -13.630014 3281.9998 3287.8656 6058.7377 998.6269 5.6434108e-10 2.750818e-10 -13.630014 3281.9998 3287.8656 6058.7377 998.6269 5.6434108e-10 2.750818e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0035538594 -13.630037 1901.9662 1906.4767 4547.4016 999.7406 9.1589687e-10 1.0779686e-09 -13.630037 1901.9662 1906.4767 4547.4016 999.7406 9.1589687e-10 1.0779686e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0035185127 -13.63004 528.41424 532.59043 3042.2273 997.95074 -2.757918e-10 -3.495192e-10 -13.63004 528.41424 532.59043 3042.2273 997.95074 -2.757918e-10 -3.495192e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0034859299 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 3.5053399e-10 2.945375e-09 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 3.5053399e-10 2.945375e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0034604985 -13.630038 -2213.0188 -2206.7753 46.548308 1000.1492 8.9634105e-10 -6.2462e-10 -13.630038 -2213.0188 -2206.7753 46.548308 1000.1492 8.9634105e-10 -6.2462e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0034315082 -13.630029 -3575.4299 -3567.2646 -1444.3266 1000.4025 -6.7292165e-10 -2.126662e-09 -13.630029 -3575.4299 -3567.2646 -1444.3266 1000.4025 -6.7292165e-10 -2.126662e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.003397615 -13.630019 -4933.2249 -4931.1628 -2930.557 1000.0723 -1.8114366e-10 2.094473e-09 -13.630019 -4933.2249 -4931.1628 -2930.557 1000.0723 -1.8114366e-10 2.094473e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0033650441 -13.63 -6286.4701 -6286.0104 -4411.595 999.63757 -6.1985221e-10 -2.4109311e-09 -13.63 -6286.4701 -6286.0104 -4411.595 999.63757 -6.1985221e-10 -2.4109311e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0033393619 -13.629973 -7641.1027 -7635.3743 -5888.4405 1000.42 -1.3376124e-09 1.638409e-09 -13.629973 -7641.1027 -7635.3743 -5888.4405 1000.42 -1.3376124e-09 1.638409e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0033101518 -13.62996 -8987.6716 -8982.264 -7361.9267 999.29913 1.4146945e-10 -1.8871634e-09 -13.62996 -8987.6716 -8982.264 -7361.9267 999.29913 1.4146945e-10 -1.8871634e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0032752658 -13.629919 -10328.902 -10327.06 -8827.767 1000.142 -4.573241e-10 6.1250911e-10 -13.629919 -10328.902 -10327.06 -8827.767 1000.142 -4.573241e-10 6.1250911e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0032459873 -13.629879 -11667.374 -11662.353 -10287.974 1001.1246 -4.8573477e-10 1.1323798e-09 -13.629879 -11667.374 -11662.353 -10287.974 1001.1246 -4.8573477e-10 1.1323798e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0032214794 -13.629849 -13001.604 -12994.859 -11748.932 1000.3719 -1.1121707e-09 1.9158268e-09 -13.629849 -13001.604 -12994.859 -11748.932 1000.3719 -1.1121707e-09 1.9158268e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18156 ave 18156 max 18156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18156 Ave neighs/atom = 3026 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031887053 -13.629799 -14328.422 -14325.065 -13202.828 999.67671 -1.8284088e-10 -2.1869617e-10 -13.629799 -14328.422 -14325.065 -13202.828 999.67671 -1.8284088e-10 -2.1869617e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031541652 -13.629743 -15655.325 -15651.564 -14647.093 999.50161 -1.0355714e-10 2.5903976e-09 -13.629743 -15655.325 -15651.564 -14647.093 999.50161 -1.0355714e-10 2.5903976e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031309316 -13.629692 -16976.807 -16972.907 -16094.154 997.62968 -4.9695056e-11 -1.6924407e-09 -13.629692 -16976.807 -16972.907 -16094.154 997.62968 -4.9695056e-11 -1.6924407e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031128046 -13.629633 -18294.015 -18289.413 -17534.539 997.99515 6.0092493e-10 -3.7465542e-09 -13.629633 -18294.015 -18289.413 -17534.539 997.99515 6.0092493e-10 -3.7465542e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031061759 -13.629562 -19605.599 -19600.793 -18966.669 997.19039 -3.9071272e-10 5.2454134e-10 -13.629562 -19605.599 -19600.793 -18966.669 997.19039 -3.9071272e-10 5.2454134e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0031012846 -13.629497 -20912.49 -20910.051 -20397.3 998.21324 -8.0819912e-10 -5.4818935e-10 -13.629497 -20912.49 -20910.051 -20397.3 998.21324 -8.0819912e-10 -5.4818935e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.003089688 -13.62942 -22217.941 -22212.022 -21824.837 997.23829 2.2981908e-11 7.6116427e-10 -13.62942 -22217.941 -22212.022 -21824.837 997.23829 2.2981908e-11 7.6116427e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0030852713 -13.629336 -23517.654 -23512.157 -23243.671 997.8303 -3.005142e-10 1.8412025e-09 -13.629336 -23517.654 -23512.157 -23243.671 997.8303 -3.005142e-10 1.8412025e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0030850834 -13.629261 -24812.566 -24809.924 -24658.108 997.42752 1.0499309e-09 7.5541156e-10 -13.629261 -24812.566 -24809.924 -24658.108 997.42752 1.0499309e-09 7.5541156e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.003072797 -13.629169 -26104.604 -26099.764 -26067.285 996.92201 -3.6312619e-10 1.0546504e-09 -13.629169 -26104.604 -26099.764 -26067.285 996.92201 -3.6312619e-10 1.0546504e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 134 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0.0030658579 -13.629064 -27389.777 -27385.565 -27469.451 997.35461 4.6307621e-10 -2.4081258e-09 -13.629064 -27389.777 -27385.565 -27469.451 997.35461 4.6307621e-10 -2.4081258e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.228446205709524008 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 134 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 134 0 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 2.0498298e-10 9.7796383e-10 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 2.0498298e-10 9.7796383e-10 135 0 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 -4.1037379e-11 2.147112e-09 -13.630042 -846.38751 -840.81123 1542.5134 1000.0015 -4.1037379e-11 2.147112e-09 Loop time of 0.00717295 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.63004190744 -13.63004190744 -13.63004190744 Force two-norm initial, final = 0.062717419 0.062717419 Force max component initial, final = 0.042687813 0.042687813 Final line search alpha, max atom move = 1.8301476e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051789 | 0.0051789 | 0.0051789 | 0.0 | 72.20 Bond | 1.773e-06 | 1.773e-06 | 1.773e-06 | 0.0 | 0.02 Kspace | 1.029e-05 | 1.029e-05 | 1.029e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089277 | 0.00089277 | 0.00089277 | 0.0 | 12.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.192e-06 | 1.192e-06 | 1.192e-06 | 0.0 | 0.02 Other | | 0.001088 | | | 15.17 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 135 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 135 0.0034859299 -13.630042 -846.3877 -840.81123 1542.5134 1000.0015 1.9436233e-10 6.5075441e-10 -13.630042 -846.3877 -840.81123 1542.5134 1000.0015 1.9436233e-10 6.5075441e-10 136 0.0034861006 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 -4.3851168e-10 -9.7059668e-10 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 -4.3851168e-10 -9.7059668e-10 Loop time of 0.00199355 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.63004190744 -13.63004190744 -13.6300408025658 Force two-norm initial, final = 0.0073100862 0.0073192292 Force max component initial, final = 0.0034859299 0.0034861006 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 | 0.0016411 | 0.0016411 | 0.0016411 | 0.0 | 82.32 Bond | 6.32e-07 | 6.32e-07 | 6.32e-07 | 0.0 | 0.03 Kspace | 3.456e-06 | 3.456e-06 | 3.456e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030358 | 0.00030358 | 0.00030358 | 0.0 | 15.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.477e-05 | | | 2.25 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0041009159 -13.629061 27401.127 27405.488 32466.003 998.75736 4.952939e-10 1.9583041e-09 -13.629061 27401.127 27405.488 32466.003 998.75736 4.952939e-10 1.9583041e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0040708806 -13.629147 25948.33 25951.697 30874.832 998.26296 -1.6480224e-10 5.2105948e-10 -13.629147 25948.33 25951.697 30874.832 998.26296 -1.6480224e-10 5.2105948e-10 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0040447468 -13.629232 24498.95 24502.508 29287.561 999.11021 -3.5430444e-10 -4.4075967e-09 -13.629232 24498.95 24502.508 29287.561 999.11021 -3.5430444e-10 -4.4075967e-09 Loop time of 5.41e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0040144772 -13.62933 23051.948 23057.653 27702.829 999.49528 1.3114605e-09 2.8520065e-09 -13.62933 23051.948 23057.653 27702.829 999.49528 1.3114605e-09 2.8520065e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0039783838 -13.629417 21611.688 21615.545 26124.617 998.95734 -9.6015713e-10 1.1487517e-09 -13.629417 21611.688 21615.545 26124.617 998.95734 -9.6015713e-10 1.1487517e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0039485858 -13.629482 20176.593 20179.743 24553.479 998.47543 -2.8388097e-10 -3.6641943e-10 -13.629482 20176.593 20179.743 24553.479 998.47543 -2.8388097e-10 -3.6641943e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0039222714 -13.629551 18744.395 18749.271 22983.367 999.24771 -5.0254014e-10 -2.0856504e-09 -13.629551 18744.395 18749.271 22983.367 999.24771 -5.0254014e-10 -2.0856504e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0038880964 -13.629631 17315.57 17320.003 21420.749 998.75848 -3.3468791e-10 1.1933044e-09 -13.629631 17315.57 17320.003 21420.749 998.75848 -3.3468791e-10 1.1933044e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0038541098 -13.629689 15893.017 15896.633 19864.991 998.63368 7.7710907e-10 3.762212e-09 -13.629689 15893.017 15896.633 19864.991 998.63368 7.7710907e-10 3.762212e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0038236992 -13.629731 14477.239 14479.73 18310.132 998.36708 8.8683038e-10 -3.6333032e-09 -13.629731 14477.239 14479.73 18310.132 998.36708 8.8683038e-10 -3.6333032e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0037989923 -13.629794 13060.123 13065.22 16761.123 999.17264 2.5139468e-11 1.0343408e-09 -13.629794 13060.123 13065.22 16761.123 999.17264 2.5139468e-11 1.0343408e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0037638079 -13.629845 11649.171 11654.793 15220.919 998.36146 -1.277014e-11 4.0753425e-09 -13.629845 11649.171 11654.793 15220.919 998.36146 -1.277014e-11 4.0753425e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0037285008 -13.629879 10246.568 10249.65 13677.686 998.59709 1.1305364e-09 2.1339023e-10 -13.629879 10246.568 10249.65 13677.686 998.59709 1.1305364e-09 2.1339023e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0037030759 -13.629914 8844.2547 8849.5274 12145.194 998.34755 -6.8668448e-10 1.6436264e-09 -13.629914 8844.2547 8849.5274 12145.194 998.34755 -6.8668448e-10 1.6436264e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0036788365 -13.629952 7446.0772 7451.374 10617.391 998.88879 1.3186294e-09 -3.0825992e-09 -13.629952 7446.0772 7451.374 10617.391 998.88879 1.3186294e-09 -3.0825992e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0036407543 -13.62999 6053.5301 6058.5539 9089.4113 999.49731 -1.3763424e-09 -5.7800637e-09 -13.62999 6053.5301 6058.5539 9089.4113 999.49731 -1.3763424e-09 -5.7800637e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0036076011 -13.629998 4668.8364 4670.0248 7572.1751 997.97058 -9.5290621e-10 2.17986e-09 -13.629998 4668.8364 4670.0248 7572.1751 997.97058 -9.5290621e-10 2.17986e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0035807685 -13.630014 3282.2635 3287.9453 6058.5719 998.66496 -2.4737177e-09 7.8803671e-10 -13.630014 3282.2635 3287.9453 6058.5719 998.66496 -2.4737177e-09 7.8803671e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0035544654 -13.630039 1901.4712 1906.27 4547.2146 999.73021 -7.6359182e-10 -2.2564923e-09 -13.630039 1901.4712 1906.27 4547.2146 999.73021 -7.6359182e-10 -2.2564923e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0035201495 -13.630039 528.46789 532.67276 3042.4196 997.89486 1.1226473e-09 2.4780257e-09 -13.630039 528.46789 532.67276 3042.4196 997.89486 1.1226473e-09 2.4780257e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0034861006 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 2.7978039e-10 -2.7689706e-09 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 2.7978039e-10 -2.7689706e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0034615616 -13.630036 -2212.6535 -2206.8026 46.653273 1000.0779 1.7240224e-09 -8.8741495e-10 -13.630036 -2212.6535 -2206.8026 46.653273 1000.0779 1.7240224e-09 -8.8741495e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0034337462 -13.630029 -3575.1867 -3567.3898 -1444.2411 1000.3904 1.1869018e-09 -1.7687374e-09 -13.630029 -3575.1867 -3567.3898 -1444.2411 1000.3904 1.1869018e-09 -1.7687374e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0033978598 -13.630018 -4933.0244 -4931.3646 -2930.6208 1000.0262 1.0431015e-09 3.4087578e-09 -13.630018 -4933.0244 -4931.3646 -2930.6208 1000.0262 1.0431015e-09 3.4087578e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.003367505 -13.63 -6286.3863 -6286.0896 -4411.5212 999.81599 -2.2859835e-10 8.6382271e-11 -13.63 -6286.3863 -6286.0896 -4411.5212 999.81599 -2.2859835e-10 8.6382271e-11 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0033414195 -13.629974 -7641.2799 -7635.3022 -5888.4441 1000.3732 -3.1123116e-09 -2.48464e-09 -13.629974 -7641.2799 -7635.3022 -5888.4441 1000.3732 -3.1123116e-09 -2.48464e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0033119876 -13.62996 -8987.6327 -8982.0277 -7361.9461 999.27785 -9.7132734e-10 -4.1002647e-09 -13.62996 -8987.6327 -8982.0277 -7361.9461 999.27785 -9.7132734e-10 -4.1002647e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0032746017 -13.629919 -10328.93 -10326.942 -8827.6628 1000.0583 -4.8769999e-10 -3.73223e-10 -13.629919 -10328.93 -10326.942 -8827.6628 1000.0583 -4.8769999e-10 -3.73223e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0032476953 -13.62988 -11667.401 -11662.47 -10288.208 1001.1368 7.3005009e-10 -6.5126013e-10 -13.62988 -11667.401 -11662.47 -10288.208 1001.1368 7.3005009e-10 -6.5126013e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0032241489 -13.629847 -13001.095 -12994.847 -11748.876 1000.3742 -3.2467231e-11 1.5820026e-09 -13.629847 -13001.095 -12994.847 -11748.876 1000.3742 -3.2467231e-11 1.5820026e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18154 ave 18154 max 18154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18154 Ave neighs/atom = 3025.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031898532 -13.6298 -14328.555 -14325.283 -13203.05 999.66659 1.6155622e-09 -3.5482516e-10 -13.6298 -14328.555 -14325.283 -13203.05 999.66659 1.6155622e-09 -3.5482516e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.00316384 -13.629743 -15655.285 -15651.692 -14647.141 999.42626 3.7881861e-10 3.7193914e-09 -13.629743 -15655.285 -15651.692 -14647.141 999.42626 3.7881861e-10 3.7193914e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.003155769 -13.629694 -16976.813 -16973.163 -16094.296 997.62291 8.0756921e-10 1.3267413e-09 -13.629694 -16976.813 -16973.163 -16094.296 997.62291 8.0756921e-10 1.3267413e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031486389 -13.629632 -18293.753 -18289.373 -17534.465 997.95575 -2.1028691e-10 -1.0974147e-09 -13.629632 -18293.753 -18289.373 -17534.465 997.95575 -2.1028691e-10 -1.0974147e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031474037 -13.629562 -19605.666 -19600.679 -18966.589 997.23664 4.8840237e-10 4.6117931e-09 -13.629562 -19605.666 -19600.679 -18966.589 997.23664 4.8840237e-10 4.6117931e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031397422 -13.629498 -20912.706 -20910.385 -20397.492 998.25022 3.986957e-10 -2.9057876e-09 -13.629498 -20912.706 -20910.385 -20397.492 998.25022 3.986957e-10 -2.9057876e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031312481 -13.62942 -22218.055 -22212.069 -21824.846 997.12407 -4.5975778e-10 -2.1904335e-09 -13.62942 -22218.055 -22212.069 -21824.846 997.12407 -4.5975778e-10 -2.1904335e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031240074 -13.629336 -23517.687 -23512.216 -23243.783 997.90162 -1.2891523e-09 4.2542939e-09 -13.629336 -23517.687 -23512.216 -23243.783 997.90162 -1.2891523e-09 4.2542939e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031203435 -13.629261 -24812.564 -24809.896 -24658.184 997.4321 -3.5231631e-10 1.0409595e-09 -13.629261 -24812.564 -24809.896 -24658.184 997.4321 -3.5231631e-10 1.0409595e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031115862 -13.629168 -26104.415 -26099.792 -26067.036 996.9443 -1.3011697e-09 -9.9290021e-10 -13.629168 -26104.415 -26099.792 -26067.036 996.9443 -1.3011697e-09 -9.9290021e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 136 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0.0031045611 -13.629063 -27389.712 -27385.406 -27469.455 997.64074 3.9235961e-10 -2.6256377e-10 -13.629063 -27389.712 -27385.406 -27469.455 997.64074 3.9235961e-10 -2.6256377e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.08498717308250292 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 136 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 136 0 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 7.9855235e-10 -1.38852e-09 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 7.9855235e-10 -1.38852e-09 137 0 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 6.6588646e-11 -2.1162793e-09 -13.630041 -846.01675 -840.87586 1542.6376 999.75105 6.6588646e-11 -2.1162793e-09 Loop time of 0.007128 on 1 procs for 1 steps with 6 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300408025658 -13.6300408025658 -13.6300408025658 Force two-norm initial, final = 0.062712515 0.062712515 Force max component initial, final = 0.042691252 0.042691252 Final line search alpha, max atom move = 1.8300002e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 72.32 Bond | 1.875e-06 | 1.875e-06 | 1.875e-06 | 0.0 | 0.03 Kspace | 9.717e-06 | 9.717e-06 | 9.717e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088979 | 0.00088979 | 0.00088979 | 0.0 | 12.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.27e-06 | 1.27e-06 | 1.27e-06 | 0.0 | 0.02 Other | | 0.001071 | | | 15.02 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 137 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 137 0.0034861006 -13.630041 -846.01694 -840.87586 1542.6376 999.75105 6.315529e-10 -1.2601436e-09 -13.630041 -846.01694 -840.87586 1542.6376 999.75105 6.315529e-10 -1.2601436e-09 138 0.0034879829 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -6.7405603e-10 4.5638605e-09 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -6.7405603e-10 4.5638605e-09 Loop time of 0.00197078 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300408025658 -13.6300408025658 -13.630041503015 Force two-norm initial, final = 0.0073196476 0.0073304845 Force max component initial, final = 0.0034861006 0.0034879829 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 | 0.0016299 | 0.0016299 | 0.0016299 | 0.0 | 82.70 Bond | 6.43e-07 | 6.43e-07 | 6.43e-07 | 0.0 | 0.03 Kspace | 3.366e-06 | 3.366e-06 | 3.366e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029329 | 0.00029329 | 0.00029329 | 0.0 | 14.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.362e-05 | | | 2.21 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0041029295 -13.629061 27401.326 27405.425 32465.754 998.7118 5.9852452e-10 -6.7944136e-10 -13.629061 27401.326 27405.425 32465.754 998.7118 5.9852452e-10 -6.7944136e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0040724278 -13.629149 25947.983 25951.389 30874.671 998.31833 -1.2870882e-09 -2.4494741e-09 -13.629149 25947.983 25951.389 30874.671 998.31833 -1.2870882e-09 -2.4494741e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0040462639 -13.629233 24498.435 24502.389 29287.699 999.03158 1.2762277e-09 1.1767828e-09 -13.629233 24498.435 24502.389 29287.699 999.03158 1.2762277e-09 1.1767828e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0040160376 -13.629331 23051.879 23057.352 27702.587 999.45053 -3.3050599e-10 4.231966e-10 -13.629331 23051.879 23057.352 27702.587 999.45053 -3.3050599e-10 4.231966e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0039783228 -13.629415 21611.939 21615.808 26124.811 998.88678 -5.2919353e-10 -2.5550135e-09 -13.629415 21611.939 21615.808 26124.811 998.88678 -5.2919353e-10 -2.5550135e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.00394831 -13.629482 20176.583 20179.331 24553.476 998.4151 7.311398e-10 2.6330882e-09 -13.629482 20176.583 20179.331 24553.476 998.4151 7.311398e-10 2.6330882e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0039230767 -13.629553 18744.218 18749.19 22983.156 999.02623 -1.9682078e-10 1.3365453e-09 -13.629553 18744.218 18749.19 22983.156 999.02623 -1.9682078e-10 1.3365453e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0038890234 -13.629631 17315.71 17320.11 21420.833 998.82689 -3.5532503e-10 -3.1427903e-09 -13.629631 17315.71 17320.11 21420.833 998.82689 -3.5532503e-10 -3.1427903e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0038557889 -13.629689 15892.979 15896.732 19865.079 998.63756 1.1601285e-09 2.3358959e-09 -13.629689 15892.979 15896.732 19865.079 998.63756 1.1601285e-09 2.3358959e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0038265711 -13.629732 14477.213 14479.739 18309.955 998.27321 2.2749656e-10 -3.0298676e-09 -13.629732 14477.213 14479.739 18309.955 998.27321 2.2749656e-10 -3.0298676e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0038014391 -13.629794 13060.188 13065.208 16761.136 999.26468 4.3812586e-10 2.2993664e-09 -13.629794 13060.188 13065.208 16761.136 999.26468 4.3812586e-10 2.2993664e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0037654286 -13.629845 11649.396 11654.758 15220.962 998.47881 6.9032317e-10 3.5289108e-09 -13.629845 11649.396 11654.758 15220.962 998.47881 6.9032317e-10 3.5289108e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0037311297 -13.62988 10246.371 10249.503 13677.527 998.67696 3.9305194e-10 1.1319381e-09 -13.62988 10246.371 10249.503 13677.527 998.67696 3.9305194e-10 1.1319381e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0037044259 -13.629914 8844.3164 8849.447 12145.278 998.47725 -5.5003931e-10 -2.3351175e-09 -13.629914 8844.3164 8849.447 12145.278 998.47725 -5.5003931e-10 -2.3351175e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0036800369 -13.629952 7446.1185 7451.2381 10617.384 999.01725 -1.8973985e-10 -1.706888e-09 -13.629952 7446.1185 7451.2381 10617.384 999.01725 -1.8973985e-10 -1.706888e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0036425033 -13.629991 6053.4862 6058.3728 9089.2324 999.39623 -3.3680396e-10 -1.4222293e-09 -13.629991 6053.4862 6058.3728 9089.2324 999.39623 -3.3680396e-10 -1.4222293e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0036086854 -13.629998 4668.8503 4670.1869 7572.1971 997.97306 3.4623661e-10 -1.0240798e-09 -13.629998 4668.8503 4670.1869 7572.1971 997.97306 3.4623661e-10 -1.0240798e-09 Loop time of 4.5e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0035832247 -13.630014 3282.357 3287.9283 6058.7336 998.49894 -7.1333488e-10 -5.750529e-10 -13.630014 3282.357 3287.9283 6058.7336 998.49894 -7.1333488e-10 -5.750529e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0035570597 -13.630037 1901.9381 1906.5821 4547.3224 999.70839 -9.8057976e-10 5.9241015e-10 -13.630037 1901.9381 1906.5821 4547.3224 999.70839 -9.8057976e-10 5.9241015e-10 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0035225569 -13.63004 528.52612 532.55094 3042.1825 997.75834 1.5217467e-09 -1.017079e-09 -13.63004 528.52612 532.55094 3042.1825 997.75834 1.5217467e-09 -1.017079e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0034879829 -13.630042 -846.09934 -840.8581 1542.543 999.96672 -1.1077837e-09 4.2793368e-09 -13.630042 -846.09934 -840.8581 1542.543 999.96672 -1.1077837e-09 4.2793368e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0034643486 -13.630038 -2212.9359 -2206.7874 46.606832 1000.1305 5.8355616e-10 2.0154524e-10 -13.630038 -2212.9359 -2206.7874 46.606832 1000.1305 5.8355616e-10 2.0154524e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0034339675 -13.63003 -3575.7273 -3567.4486 -1444.3385 1000.2497 5.515462e-10 -1.5836601e-09 -13.63003 -3575.7273 -3567.4486 -1444.3385 1000.2497 5.515462e-10 -1.5836601e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0033994189 -13.63002 -4933.4211 -4931.5402 -2930.7617 1000.1258 -9.5249514e-10 1.799687e-09 -13.63002 -4933.4211 -4931.5402 -2930.7617 1000.1258 -9.5249514e-10 1.799687e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0033702741 -13.63 -6286.4663 -6286.0947 -4411.636 999.69498 -1.8064548e-10 1.9855598e-09 -13.63 -6286.4663 -6286.0947 -4411.636 999.69498 -1.8064548e-10 1.9855598e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0033430955 -13.629974 -7641.3969 -7635.4006 -5888.61 1000.2762 -1.7350616e-09 -6.7678233e-10 -13.629974 -7641.3969 -7635.4006 -5888.61 1000.2762 -1.7350616e-09 -6.7678233e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0033106555 -13.62996 -8987.7007 -8982.0245 -7361.9662 999.22998 9.1237458e-11 2.2764073e-09 -13.62996 -8987.7007 -8982.0245 -7361.9662 999.22998 9.1237458e-11 2.2764073e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0032781268 -13.62992 -10329.013 -10326.979 -8827.792 1000.1649 3.8773182e-10 -1.7644899e-09 -13.62992 -10329.013 -10326.979 -8827.792 1000.1649 3.8773182e-10 -1.7644899e-09 Loop time of 5.51e-07 on 1 procs for 0 steps with 6 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0032485031 -13.62988 -11667.514 -11662.541 -10288.069 1000.9609 5.7024211e-10 -3.6687924e-09 -13.62988 -11667.514 -11662.541 -10288.069 1000.9609 5.7024211e-10 -3.6687924e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0032239665 -13.629848 -13001.336 -12994.781 -11748.867 1000.1489 -1.4036044e-09 3.6252111e-09 -13.629848 -13001.336 -12994.781 -11748.867 1000.1489 -1.4036044e-09 3.6252111e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18154 ave 18154 max 18154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18154 Ave neighs/atom = 3025.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0032076802 -13.6298 -14328.528 -14325.244 -13202.712 999.54576 1.5876031e-09 3.1186556e-09 -13.6298 -14328.528 -14325.244 -13202.712 999.54576 1.5876031e-09 3.1186556e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 6 atoms 427.4% 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 | | 7.02e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031985916 -13.629742 -15655.324 -15651.657 -14647.179 999.45844 -9.8728298e-11 5.2937315e-10 -13.629742 -15655.324 -15651.657 -14647.179 999.45844 -9.8728298e-11 5.2937315e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031902019 -13.629692 -16976.593 -16972.896 -16094.02 997.40366 -2.1455419e-10 -1.3183098e-09 -13.629692 -16976.593 -16972.896 -16094.02 997.40366 -2.1455419e-10 -1.3183098e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031865362 -13.629634 -18294.323 -18289.519 -17534.596 998.07567 -9.7251804e-10 1.3650779e-09 -13.629634 -18294.323 -18289.519 -17534.596 998.07567 -9.7251804e-10 1.3650779e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031803851 -13.629562 -19605.751 -19600.714 -18966.58 997.20849 1.9264227e-11 4.690768e-10 -13.629562 -19605.751 -19600.714 -18966.58 997.20849 1.9264227e-11 4.690768e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031745652 -13.629498 -20912.702 -20910.039 -20397.467 998.18545 4.9546796e-10 -2.4583134e-09 -13.629498 -20912.702 -20910.039 -20397.467 998.18545 4.9546796e-10 -2.4583134e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031662678 -13.62942 -22217.869 -22212.164 -21824.862 997.31908 -4.8473923e-10 4.0107177e-10 -13.62942 -22217.869 -22212.164 -21824.862 997.31908 -4.8473923e-10 4.0107177e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031620043 -13.629337 -23517.935 -23512.222 -23243.811 997.91666 -2.7065145e-10 5.8175149e-09 -13.629337 -23517.935 -23512.222 -23243.811 997.91666 -2.7065145e-10 5.8175149e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.003155264 -13.629261 -24812.634 -24810.102 -24658.191 997.47687 -2.5199665e-10 -4.1595479e-09 -13.629261 -24812.634 -24810.102 -24658.191 997.47687 -2.5199665e-10 -4.1595479e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031494283 -13.629168 -26104.503 -26099.77 -26067.206 996.90826 1.5661216e-11 5.2153646e-10 -13.629168 -26104.503 -26099.77 -26067.206 996.90826 1.5661216e-11 5.2153646e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 138 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0.0031425397 -13.629064 -27389.724 -27385.611 -27469.467 997.34462 -6.2372124e-10 -1.1146216e-09 -13.629064 -27389.724 -27385.611 -27469.467 997.34462 -6.2372124e-10 -1.1146216e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.13814863928069343 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 138 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 138 0 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -1.1588454e-09 4.9097403e-09 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -1.1588454e-09 4.9097403e-09 139 0 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -8.228292e-10 4.8275901e-09 -13.630042 -846.09935 -840.8581 1542.543 999.96672 -8.228292e-10 4.8275901e-09 Loop time of 0.00712347 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300415030149 -13.6300415030149 -13.630041503015 Force two-norm initial, final = 0.062714914 0.062714914 Force max component initial, final = 0.042688632 0.042688632 Final line search alpha, max atom move = 1.8301125e-05 7.8125e-07 Iterations, force evaluations = 1 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.005132 | 0.005132 | 0.005132 | 0.0 | 72.04 Bond | 1.875e-06 | 1.875e-06 | 1.875e-06 | 0.0 | 0.03 Kspace | 9.929e-06 | 9.929e-06 | 9.929e-06 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089158 | 0.00089158 | 0.00089158 | 0.0 | 12.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.533e-06 | 1.533e-06 | 1.533e-06 | 0.0 | 0.02 Other | | 0.001087 | | | 15.25 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 139 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 139 0.0034879829 -13.630042 -846.09953 -840.8581 1542.543 999.96672 -1.1016799e-09 4.8791506e-09 -13.630042 -846.09953 -840.8581 1542.543 999.96672 -1.1016799e-09 4.8791506e-09 140 0.0034904396 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -9.6526503e-10 -2.2701373e-09 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -9.6526503e-10 -2.2701373e-09 Loop time of 0.00197354 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300415030149 -13.6300415030149 -13.6300408201851 Force two-norm initial, final = 0.0073304845 0.0073415154 Force max component initial, final = 0.0034879829 0.0034904396 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 | 0.0016313 | 0.0016313 | 0.0016313 | 0.0 | 82.66 Bond | 6.51e-07 | 6.51e-07 | 6.51e-07 | 0.0 | 0.03 Kspace | 3.366e-06 | 3.366e-06 | 3.366e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029292 | 0.00029292 | 0.00029292 | 0.0 | 14.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.528e-05 | | | 2.29 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (0.0081230419 0.0070679801 0.0058070285) to (3.4810586 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0058070285) to (3.4810586 3.0146873 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5780628e-16) triclinic box = (0.0081230419 0.0070326402 0.0057779934) to (3.4810586 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385587 estimated absolute RMS force accuracy = 1.7220487e-05 estimated relative force accuracy = 1.1958966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0041051853 -13.629061 27401.035 27405.598 32466.019 998.6379 -2.460746e-09 -5.7137303e-09 -13.629061 27401.035 27405.598 32466.019 998.6379 -2.460746e-09 -5.7137303e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081250828 0.0070326402 0.0057779934) to (3.4819333 3.0146873 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057779934) to (3.4819333 3.0154448 4.1872564) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7416032 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.096689e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.5651725e-16) triclinic box = (0.0081250828 0.0070344072 0.0057794451) to (3.4819333 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385331 estimated absolute RMS force accuracy = 1.7218566e-05 estimated relative force accuracy = 1.1957632e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0040741675 -13.629147 25948.307 25951.509 30874.735 998.26239 -9.8555471e-12 -3.0885533e-09 -13.629147 25948.307 25951.509 30874.735 998.26239 -9.8555471e-12 -3.0885533e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081271238 0.0070344072 0.0057794451) to (3.4828079 3.0154448 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057794451) to (3.4828079 3.0162023 4.1883085) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7420407 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0972158e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.565817e-16) triclinic box = (0.0081271238 0.0070361742 0.0057808969) to (3.4828079 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385075 estimated absolute RMS force accuracy = 1.7216647e-05 estimated relative force accuracy = 1.19563e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0040462536 -13.629231 24498.983 24502.586 29287.887 998.95937 5.1952122e-10 -1.961257e-09 -13.629231 24498.983 24502.586 29287.887 998.95937 5.1952122e-10 -1.961257e-09 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081291648 0.0070361742 0.0057808969) to (3.4836826 3.0162023 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057808969) to (3.4836826 3.0169597 4.1893605) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7424783 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0977426e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5664616e-16) triclinic box = (0.0081291648 0.0070379412 0.0057823487) to (3.4836826 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214731e-05 estimated relative force accuracy = 1.1954969e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0040172542 -13.629331 23051.71 23057.301 27702.584 999.17815 -7.1539751e-10 -1.2537714e-09 -13.629331 23051.71 23057.301 27702.584 999.17815 -7.1539751e-10 -1.2537714e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081312057 0.0070379412 0.0057823487) to (3.4845572 3.0169597 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057823487) to (3.4845572 3.0177172 4.1904126) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7429159 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0982694e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5671061e-16) triclinic box = (0.0081312057 0.0070397081 0.0057838004) to (3.4845572 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212816e-05 estimated relative force accuracy = 1.1953639e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0039787515 -13.629416 21611.818 21615.69 26124.821 998.97807 1.55522e-09 -1.1550942e-09 -13.629416 21611.818 21615.69 26124.821 998.97807 1.55522e-09 -1.1550942e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081332467 0.0070397081 0.0057838004) to (3.4854318 3.0177172 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057838004) to (3.4854318 3.0184746 4.1914647) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7433535 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.0987962e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5677506e-16) triclinic box = (0.0081332467 0.0070414751 0.0057852522) to (3.4854318 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210904e-05 estimated relative force accuracy = 1.1952312e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0039494433 -13.629481 20176.555 20179.549 24553.672 998.33713 -1.1361425e-09 9.2107768e-10 -13.629481 20176.555 20179.549 24553.672 998.33713 -1.1361425e-09 9.2107768e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081352877 0.0070414751 0.0057852522) to (3.4863065 3.0184746 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057852522) to (3.4863065 3.0192321 4.1925167) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7437911 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.099323e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5683951e-16) triclinic box = (0.0081352877 0.0070432421 0.0057867039) to (3.4863065 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384051 estimated absolute RMS force accuracy = 1.7208994e-05 estimated relative force accuracy = 1.1950985e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0039233888 -13.629553 18743.952 18748.892 22983.14 999.03527 1.9594401e-10 2.8520296e-10 -13.629553 18743.952 18748.892 22983.14 999.03527 1.9594401e-10 2.8520296e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081373286 0.0070432421 0.0057867039) to (3.4871811 3.0192321 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057867039) to (3.4871811 3.0199896 4.1935688) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7442287 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.0998498e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5690396e-16) triclinic box = (0.0081373286 0.0070450091 0.0057881557) to (3.4871811 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383795 estimated absolute RMS force accuracy = 1.7207086e-05 estimated relative force accuracy = 1.194966e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0038917386 -13.629632 17315.475 17320.057 21420.548 998.85306 1.3132225e-10 -4.7449517e-10 -13.629632 17315.475 17320.057 21420.548 998.85306 1.3132225e-10 -4.7449517e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081393696 0.0070450091 0.0057881557) to (3.4880557 3.0199896 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057881557) to (3.4880557 3.020747 4.1946209) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7446663 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1003766e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5696841e-16) triclinic box = (0.0081393696 0.0070467761 0.0057896074) to (3.4880557 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205181e-05 estimated relative force accuracy = 1.1948337e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0038565301 -13.629689 15893.206 15896.584 19865.028 998.55989 -1.1087403e-10 1.5727596e-09 -13.629689 15893.206 15896.584 19865.028 998.55989 -1.1087403e-10 1.5727596e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081414106 0.0070467761 0.0057896074) to (3.4889304 3.020747 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057896074) to (3.4889304 3.0215045 4.195673) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7451039 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1009034e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5703287e-16) triclinic box = (0.0081414106 0.0070485431 0.0057910592) to (3.4889304 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203277e-05 estimated relative force accuracy = 1.1947015e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.003827827 -13.629731 14477.133 14479.998 18309.951 998.09464 -1.6266364e-10 -3.0280988e-09 -13.629731 14477.133 14479.998 18309.951 998.09464 -1.6266364e-10 -3.0280988e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081434515 0.0070485431 0.0057910592) to (3.489805 3.0215045 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.0057910592) to (3.489805 3.0222619 4.196725) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.7455415 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.1014302e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5709732e-16) triclinic box = (0.0081434515 0.0070503101 0.005792511) to (3.489805 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383028 estimated absolute RMS force accuracy = 1.7201376e-05 estimated relative force accuracy = 1.1945695e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0038004708 -13.629796 13059.852 13065.093 16761.021 999.0569 9.5958423e-10 5.8347729e-09 -13.629796 13059.852 13065.093 16761.021 999.0569 9.5958423e-10 5.8347729e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081454925 0.0070503101 0.005792511) to (3.4906797 3.0222619 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.005792511) to (3.4906797 3.0230194 4.1977771) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.745979 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.101957e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5716177e-16) triclinic box = (0.0081454925 0.0070520771 0.0057939627) to (3.4906797 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199477e-05 estimated relative force accuracy = 1.1944376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0037675561 -13.629845 11649.138 11654.939 15221.073 998.30051 4.6425463e-11 3.7827989e-10 -13.629845 11649.138 11654.939 15221.073 998.30051 4.6425463e-11 3.7827989e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081475335 0.0070520771 0.0057939627) to (3.4915543 3.0230194 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057939627) to (3.4915543 3.0237769 4.1988292) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7464166 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1024838e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5722622e-16) triclinic box = (0.0081475335 0.0070538441 0.0057954145) to (3.4915543 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.719758e-05 estimated relative force accuracy = 1.1943059e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0037303671 -13.62988 10246.439 10249.466 13677.621 998.59131 1.2029333e-09 6.3669165e-09 -13.62988 10246.439 10249.466 13677.621 998.59131 1.2029333e-09 6.3669165e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081495744 0.0070538441 0.0057954145) to (3.4924289 3.0237769 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057954145) to (3.4924289 3.0245343 4.1998813) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7468542 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1030106e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5729067e-16) triclinic box = (0.0081495744 0.0070556111 0.0057968662) to (3.4924289 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195686e-05 estimated relative force accuracy = 1.1941743e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0037053535 -13.629913 8844.388 8849.5998 12145.393 998.28639 -4.5874899e-10 2.2957017e-09 -13.629913 8844.388 8849.5998 12145.393 998.28639 -4.5874899e-10 2.2957017e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081516154 0.0070556111 0.0057968662) to (3.4933036 3.0245343 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.0057968662) to (3.4933036 3.0252918 4.2009333) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7472918 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1035374e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5735512e-16) triclinic box = (0.0081516154 0.0070573781 0.005798318) to (3.4933036 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193793e-05 estimated relative force accuracy = 1.1940429e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0036829104 -13.629952 7446.2635 7451.2236 10617.475 998.95254 1.2299072e-10 8.6137993e-10 -13.629952 7446.2635 7451.2236 10617.475 998.95254 1.2299072e-10 8.6137993e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081536563 0.0070573781 0.005798318) to (3.4941782 3.0252918 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.005798318) to (3.4941782 3.0260492 4.2019854) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.7477294 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.1040642e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5741958e-16) triclinic box = (0.0081536563 0.0070591451 0.0057997697) to (3.4941782 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191903e-05 estimated relative force accuracy = 1.1939116e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0036435165 -13.62999 6053.6558 6058.6247 9089.2692 999.4892 -9.641662e-11 -2.2658288e-09 -13.62999 6053.6558 6058.6247 9089.2692 999.4892 -9.641662e-11 -2.2658288e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081556973 0.0070591451 0.0057997697) to (3.4950529 3.0260492 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0057997697) to (3.4950529 3.0268067 4.2030375) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.748167 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.104591e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5748403e-16) triclinic box = (0.0081556973 0.0070609121 0.0058012215) to (3.4950529 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381495 estimated absolute RMS force accuracy = 1.7190015e-05 estimated relative force accuracy = 1.1937805e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0036101596 -13.629998 4668.6486 4669.9508 7572.1424 997.80262 3.3503247e-10 2.431567e-09 -13.629998 4668.6486 4669.9508 7572.1424 997.80262 3.3503247e-10 2.431567e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081577383 0.0070609121 0.0058012215) to (3.4959275 3.0268067 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058012215) to (3.4959275 3.0275641 4.2040896) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7486046 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1051179e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5754848e-16) triclinic box = (0.0081577383 0.0070626791 0.0058026733) to (3.4959275 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838124 estimated absolute RMS force accuracy = 1.718813e-05 estimated relative force accuracy = 1.1936496e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0035845223 -13.630013 3282.3755 3288.0412 6058.8365 998.58572 -6.8209247e-10 1.1628108e-09 -13.630013 3282.3755 3288.0412 6058.8365 998.58572 -6.8209247e-10 1.1628108e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081597792 0.0070626791 0.0058026733) to (3.4968021 3.0275641 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.0058026733) to (3.4968021 3.0283216 4.2051416) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7490422 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1056447e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5761293e-16) triclinic box = (0.0081597792 0.0070644461 0.005804125) to (3.4968021 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186246e-05 estimated relative force accuracy = 1.1935188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0035577734 -13.630038 1901.803 1906.2977 4547.2711 999.54513 3.1084941e-10 1.3322752e-10 -13.630038 1901.803 1906.2977 4547.2711 999.54513 3.1084941e-10 1.3322752e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081618202 0.0070644461 0.005804125) to (3.4976768 3.0283216 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.005804125) to (3.4976768 3.0290791 4.2061937) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7494797 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1061715e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5767738e-16) triclinic box = (0.0081618202 0.0070662131 0.0058055768) to (3.4976768 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.7184365e-05 estimated relative force accuracy = 1.1933881e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0035218309 -13.63004 528.45596 532.43132 3042.2785 997.84463 -2.5394513e-10 -4.0368485e-09 -13.63004 528.45596 532.43132 3042.2785 997.84463 -2.5394513e-10 -4.0368485e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081638612 0.0070662131 0.0058055768) to (3.4985514 3.0290791 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058055768) to (3.4985514 3.0298365 4.2072458) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7499173 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1066983e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5774183e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0034904396 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -2.2582151e-10 -2.864348e-09 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -2.2582151e-10 -2.864348e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081659021 0.0070679801 0.0058070285) to (3.499426 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058070285) to (3.499426 3.030594 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1072251e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5780628e-16) triclinic box = (0.0081659021 0.0070697471 0.0058084803) to (3.499426 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.718061e-05 estimated relative force accuracy = 1.1931273e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0034661248 -13.630037 -2212.8528 -2206.8685 46.552742 999.98881 1.7951561e-09 -3.0101668e-09 -13.630037 -2212.8528 -2206.8685 46.552742 999.98881 1.7951561e-09 -3.0101668e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081679431 0.0070697471 0.0058084803) to (3.5003007 3.030594 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.0058084803) to (3.5003007 3.0313514 4.2093499) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7507925 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1077519e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5787074e-16) triclinic box = (0.0081679431 0.0070715141 0.005809932) to (3.5003007 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.7178735e-05 estimated relative force accuracy = 1.1929971e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0034355764 -13.630029 -3575.3747 -3567.5044 -1444.4025 1000.3076 6.8573765e-10 -3.2345771e-09 -13.630029 -3575.3747 -3567.5044 -1444.4025 1000.3076 6.8573765e-10 -3.2345771e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081699841 0.0070715141 0.005809932) to (3.5011753 3.0313514 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.005809932) to (3.5011753 3.0321089 4.210402) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7512301 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1082787e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5793519e-16) triclinic box = (0.0081699841 0.0070732811 0.0058113838) to (3.5011753 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176863e-05 estimated relative force accuracy = 1.1928671e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.003402813 -13.630021 -4933.4482 -4931.6259 -2930.9541 999.88933 -2.7542758e-10 1.4919635e-09 -13.630021 -4933.4482 -4931.6259 -2930.9541 999.88933 -2.7542758e-10 1.4919635e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008172025 0.0070732811 0.0058113838) to (3.50205 3.0321089 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058113838) to (3.50205 3.0328664 4.2114541) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7516677 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1088055e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5799964e-16) triclinic box = (0.008172025 0.007075048 0.0058128356) to (3.50205 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379455 estimated absolute RMS force accuracy = 1.7174993e-05 estimated relative force accuracy = 1.1927373e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0033689829 -13.629999 -6286.2717 -6286.13 -4411.4666 999.65046 -2.2201248e-09 -2.0904355e-09 -13.629999 -6286.2717 -6286.13 -4411.4666 999.65046 -2.2201248e-09 -2.0904355e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008174066 0.007075048 0.0058128356) to (3.5029246 3.0328664 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058128356) to (3.5029246 3.0336238 4.2125062) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7521053 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1093323e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5806409e-16) triclinic box = (0.008174066 0.007076815 0.0058142873) to (3.5029246 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183792 estimated absolute RMS force accuracy = 1.7173126e-05 estimated relative force accuracy = 1.1926076e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.003342852 -13.629975 -7641.4515 -7635.3793 -5888.6882 1000.2296 -5.9765626e-10 -1.7196201e-09 -13.629975 -7641.4515 -7635.3793 -5888.6882 1000.2296 -5.9765626e-10 -1.7196201e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008176107 0.007076815 0.0058142873) to (3.5037992 3.0336238 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058142873) to (3.5037992 3.0343813 4.2135582) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7525429 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1098591e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5812854e-16) triclinic box = (0.008176107 0.007078582 0.0058157391) to (3.5037992 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171261e-05 estimated relative force accuracy = 1.1924781e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0033138075 -13.629961 -8987.6393 -8982.2255 -7362.1138 999.35597 -1.257039e-09 -4.6810641e-09 -13.629961 -8987.6393 -8982.2255 -7362.1138 999.35597 -1.257039e-09 -4.6810641e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081781479 0.007078582 0.0058157391) to (3.5046739 3.0343813 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058157391) to (3.5046739 3.0351387 4.2146103) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.7529805 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1103859e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5819299e-16) triclinic box = (0.0081781479 0.007080349 0.0058171908) to (3.5046739 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378691 estimated absolute RMS force accuracy = 1.7169398e-05 estimated relative force accuracy = 1.1923487e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.003278987 -13.629919 -10328.953 -10326.878 -8827.6601 1000.1582 -4.7853641e-11 -2.1242971e-09 -13.629919 -10328.953 -10326.878 -8827.6601 1000.1582 -4.7853641e-11 -2.1242971e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081801889 0.007080349 0.0058171908) to (3.5055485 3.0351387 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058171908) to (3.5055485 3.0358962 4.2156624) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.753418 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1109127e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.5825745e-16) triclinic box = (0.0081801889 0.007082116 0.0058186426) to (3.5055485 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167537e-05 estimated relative force accuracy = 1.1922195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032533326 -13.62988 -11667.273 -11662.555 -10288.07 1001.021 -3.8753934e-10 -2.546582e-09 -13.62988 -11667.273 -11662.555 -10288.07 1001.021 -3.8753934e-10 -2.546582e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081822299 0.007082116 0.0058186426) to (3.5064231 3.0358962 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058186426) to (3.5064231 3.0366537 4.2167145) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7538556 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1114395e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.583219e-16) triclinic box = (0.0081822299 0.007083883 0.0058200943) to (3.5064231 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165679e-05 estimated relative force accuracy = 1.1920904e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032422558 -13.629847 -13001.224 -12994.67 -11748.727 1000.16 6.8706523e-10 1.3001033e-09 -13.629847 -13001.224 -12994.67 -11748.727 1000.16 6.8706523e-10 1.3001033e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18154 ave 18154 max 18154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18154 Ave neighs/atom = 3025.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081842708 0.007083883 0.0058200943) to (3.5072978 3.0366537 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058200943) to (3.5072978 3.0374111 4.2177665) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7542932 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1119663e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.5838635e-16) triclinic box = (0.0081842708 0.00708565 0.0058215461) to (3.5072978 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163823e-05 estimated relative force accuracy = 1.1919615e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032389966 -13.629801 -14328.746 -14325.483 -13203.021 999.47837 -9.8701152e-10 -9.0485366e-10 -13.629801 -14328.746 -14325.483 -13203.021 999.47837 -9.8701152e-10 -9.0485366e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081863118 0.00708565 0.0058215461) to (3.5081724 3.0374111 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058215461) to (3.5081724 3.0381686 4.2188186) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7547308 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.1124931e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.584508e-16) triclinic box = (0.0081863118 0.007087417 0.0058229979) to (3.5081724 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377673 estimated absolute RMS force accuracy = 1.7161969e-05 estimated relative force accuracy = 1.1918328e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032325107 -13.629744 -15655.561 -15651.679 -14647.254 999.39053 -1.0186522e-10 2.1705593e-10 -13.629744 -15655.561 -15651.679 -14647.254 999.39053 -1.0186522e-10 2.1705593e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081883528 0.007087417 0.0058229979) to (3.5090471 3.0381686 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058229979) to (3.5090471 3.038926 4.2198707) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.7551684 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.11302e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.5851525e-16) triclinic box = (0.0081883528 0.007089184 0.0058244496) to (3.5090471 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160118e-05 estimated relative force accuracy = 1.1917042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032274703 -13.629691 -16976.505 -16973.049 -16094.165 997.62574 1.2601626e-10 -8.6517804e-10 -13.629691 -16976.505 -16973.049 -16094.165 997.62574 1.2601626e-10 -8.6517804e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081903937 0.007089184 0.0058244496) to (3.5099217 3.038926 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058244496) to (3.5099217 3.0396835 4.2209228) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.755606 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1135468e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.585797e-16) triclinic box = (0.0081903937 0.007090951 0.0058259014) to (3.5099217 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158269e-05 estimated relative force accuracy = 1.1915758e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032174869 -13.629633 -18293.954 -18289.569 -17534.592 997.88979 -3.0730978e-10 -7.8336123e-10 -13.629633 -18293.954 -18289.569 -17534.592 997.88979 -3.0730978e-10 -7.8336123e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081924347 0.007090951 0.0058259014) to (3.5107963 3.0396835 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058259014) to (3.5107963 3.040441 4.2219748) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7560436 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1140736e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5864416e-16) triclinic box = (0.0081924347 0.007092718 0.0058273531) to (3.5107963 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837691 estimated absolute RMS force accuracy = 1.7156422e-05 estimated relative force accuracy = 1.1914476e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032142014 -13.629562 -19605.636 -19600.581 -18966.616 997.28928 -4.3218209e-10 -9.0875369e-10 -13.629562 -19605.636 -19600.581 -18966.616 997.28928 -4.3218209e-10 -9.0875369e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081944757 0.007092718 0.0058273531) to (3.511671 3.040441 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058273531) to (3.511671 3.0411984 4.2230269) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7564812 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1146004e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5870861e-16) triclinic box = (0.0081944757 0.007094485 0.0058288049) to (3.511671 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376656 estimated absolute RMS force accuracy = 1.7154578e-05 estimated relative force accuracy = 1.1913195e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0032114055 -13.629498 -20912.634 -20910.414 -20397.541 998.12721 1.6121004e-09 9.887422e-10 -13.629498 -20912.634 -20910.414 -20397.541 998.12721 1.6121004e-09 9.887422e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081965166 0.007094485 0.0058288049) to (3.5125456 3.0411984 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058288049) to (3.5125456 3.0419559 4.224079) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7569188 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.1151272e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5877306e-16) triclinic box = (0.0081965166 0.007096252 0.0058302566) to (3.5125456 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376402 estimated absolute RMS force accuracy = 1.7152736e-05 estimated relative force accuracy = 1.1911916e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0031997814 -13.629422 -22218.371 -22212.288 -21825.024 997.15438 -5.0533161e-10 -2.3950453e-09 -13.629422 -22218.371 -22212.288 -21825.024 997.15438 -5.0533161e-10 -2.3950453e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081985576 0.007096252 0.0058302566) to (3.5134202 3.0419559 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058302566) to (3.5134202 3.0427133 4.2251311) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7573563 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.115654e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5883751e-16) triclinic box = (0.0081985576 0.007098019 0.0058317084) to (3.5134202 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150896e-05 estimated relative force accuracy = 1.1910638e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0031939149 -13.629337 -23517.722 -23512.239 -23243.836 997.79576 -1.1074015e-09 3.1803518e-09 -13.629337 -23517.722 -23512.239 -23243.836 997.79576 -1.1074015e-09 3.1803518e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082005986 0.007098019 0.0058317084) to (3.5142949 3.0427133 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058317084) to (3.5142949 3.0434708 4.2261831) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7577939 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1161808e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5890196e-16) triclinic box = (0.0082005986 0.007099786 0.0058331602) to (3.5142949 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375894 estimated absolute RMS force accuracy = 1.7149059e-05 estimated relative force accuracy = 1.1909363e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0031903891 -13.62926 -24812.475 -24809.693 -24658.072 997.43422 -6.6098057e-10 -1.2898838e-09 -13.62926 -24812.475 -24809.693 -24658.072 997.43422 -6.6098057e-10 -1.2898838e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082026395 0.007099786 0.0058331602) to (3.5151695 3.0434708 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058331602) to (3.5151695 3.0442282 4.2272352) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7582315 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1167076e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5896641e-16) triclinic box = (0.0082026395 0.007101553 0.0058346119) to (3.5151695 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837564 estimated absolute RMS force accuracy = 1.7147225e-05 estimated relative force accuracy = 1.1908088e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0031811221 -13.629169 -26104.528 -26099.752 -26067.252 996.77873 8.6219394e-10 -4.2994724e-09 -13.629169 -26104.528 -26099.752 -26067.252 996.77873 8.6219394e-10 -4.2994724e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082046805 0.007101553 0.0058346119) to (3.5160442 3.0442282 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058346119) to (3.5160442 3.0449857 4.2282873) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7586691 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1172344e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5903086e-16) triclinic box = (0.0082046805 0.00710332 0.0058360637) to (3.5160442 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375386 estimated absolute RMS force accuracy = 1.7145392e-05 estimated relative force accuracy = 1.1906816e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 140 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0.0031766977 -13.629065 -27389.861 -27385.531 -27469.538 997.29819 7.6257536e-10 -2.5760579e-10 -13.629065 -27389.861 -27385.531 -27469.538 997.29819 7.6257536e-10 -2.5760579e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 48.046025179097675561 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081638612 0.00710332 0.0058360637) to (3.4985514 3.0449857 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058360637) to (3.4985514 3.0298365 4.2293394) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7591067 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1177612e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5909532e-16) triclinic box = (0.0081638612 0.0070679801 0.0058070285) to (3.4985514 3.0298365 4.2082979) with tilt (-1.7503549 2.1072251e-16 2.5780628e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182486e-05 estimated relative force accuracy = 1.1932576e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 140 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 140 0 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -5.0815832e-10 -2.4493966e-09 -13.630041 -845.93278 -840.73901 1542.5337 999.8973 -5.0815832e-10 -2.4493966e-09 142 0 -13.630041 -834.7357 -829.27071 1519.9007 992.85082 -7.2187435e-10 1.1961628e-10 -13.630041 -834.7357 -829.27071 1519.9007 992.85082 -7.2187435e-10 1.1961628e-10 Loop time of 0.0103917 on 1 procs for 2 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300408201657 -13.6300409943127 -13.6300409943127 Force two-norm initial, final = 0.062710665 0.061936258 Force max component initial, final = 0.042688375 0.042061451 Final line search alpha, max atom move = 1.8574015e-05 7.8125e-07 Iterations, force evaluations = 2 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074512 | 0.0074512 | 0.0074512 | 0.0 | 71.70 Bond | 2.595e-06 | 2.595e-06 | 2.595e-06 | 0.0 | 0.02 Kspace | 1.3996e-05 | 1.3996e-05 | 1.3996e-05 | 0.0 | 0.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 12.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.723e-06 | 1.723e-06 | 1.723e-06 | 0.0 | 0.02 Other | | 0.001635 | | | 15.73 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380475 estimated absolute RMS force accuracy = 1.7182491e-05 estimated relative force accuracy = 1.193258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 142 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 142 0.0034278298 -13.630041 -834.73588 -829.2707 1519.9007 992.85082 1.6895147e-09 2.6816888e-09 -13.630041 -834.73588 -829.2707 1519.9007 992.85082 1.6895147e-09 2.6816888e-09 143 0.003428618 -13.63004 -834.74697 -829.23121 1520.0768 992.87043 -4.3444368e-10 7.3246989e-10 -13.63004 -834.74697 -829.23121 1520.0768 992.87043 -4.3444368e-10 7.3246989e-10 Loop time of 0.0019842 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300409943227 -13.6300409943227 -13.6300400456223 Force two-norm initial, final = 0.007224494 0.0072366087 Force max component initial, final = 0.0034278298 0.003428618 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 | 0.001638 | 0.001638 | 0.001638 | 0.0 | 82.55 Bond | 6.21e-07 | 6.21e-07 | 6.21e-07 | 0.0 | 0.03 Kspace | 3.336e-06 | 3.336e-06 | 3.336e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029852 | 0.00029852 | 0.00029852 | 0.0 | 15.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.372e-05 | | | 2.20 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (0.0081349455 0.0070782771 0.005780763) to (3.4810467 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081349455 0.0070428857 0.005780763) to (3.4810467 3.0146771 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081349455 0.0070428857 0.0057518591) to (3.4810467 3.0146771 4.1872825) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081349455 0.0070428857 0.0057518591) to (3.4810467 3.0146771 4.1872825) with tilt (-1.7415707 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081349455 0.0070428857 0.0057518591) to (3.4810467 3.0146771 4.1872825) with tilt (-1.7415707 1.9779099e-16 2.1465065e-16) triclinic box = (0.0081349455 0.0070428857 0.0057518591) to (3.4810467 3.0146771 4.1872825) with tilt (-1.7415707 1.9779099e-16 2.135774e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385588 estimated absolute RMS force accuracy = 1.7220492e-05 estimated relative force accuracy = 1.195897e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0040408632 -13.62906 27414.001 27418.007 32441.318 991.3019 1.4948226e-10 -6.2980806e-10 -13.62906 27414.001 27418.007 32441.318 991.3019 1.4948226e-10 -6.2980806e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081369894 0.0070428857 0.0057518591) to (3.4819214 3.0146771 4.1872825) with tilt (-1.7415707 1.9779099e-16 2.135774e-16) triclinic box = (0.0081369894 0.0070446553 0.0057518591) to (3.4819214 3.0154346 4.1872825) with tilt (-1.7415707 1.9779099e-16 2.135774e-16) triclinic box = (0.0081369894 0.0070446553 0.0057533043) to (3.4819214 3.0154346 4.1883346) with tilt (-1.7415707 1.9779099e-16 2.135774e-16) triclinic box = (0.0081369894 0.0070446553 0.0057533043) to (3.4819214 3.0154346 4.1883346) with tilt (-1.7420082 1.9779099e-16 2.135774e-16) triclinic box = (0.0081369894 0.0070446553 0.0057533043) to (3.4819214 3.0154346 4.1883346) with tilt (-1.7420082 1.9784069e-16 2.135774e-16) triclinic box = (0.0081369894 0.0070446553 0.0057533043) to (3.4819214 3.0154346 4.1883346) with tilt (-1.7420082 1.9784069e-16 2.1363106e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385332 estimated absolute RMS force accuracy = 1.7218571e-05 estimated relative force accuracy = 1.1957636e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0040082354 -13.629146 25960.869 25964.092 30850.279 991.21822 -5.5035485e-10 -1.0364126e-09 -13.629146 25960.869 25964.092 30850.279 991.21822 -5.5035485e-10 -1.0364126e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18462 ave 18462 max 18462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18462 Ave neighs/atom = 3077 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081390334 0.0070446553 0.0057533043) to (3.482796 3.0154346 4.1883346) with tilt (-1.7420082 1.9784069e-16 2.1363106e-16) triclinic box = (0.0081390334 0.0070464248 0.0057533043) to (3.482796 3.016192 4.1883346) with tilt (-1.7420082 1.9784069e-16 2.1363106e-16) triclinic box = (0.0081390334 0.0070464248 0.0057547495) to (3.482796 3.016192 4.1893867) with tilt (-1.7420082 1.9784069e-16 2.1363106e-16) triclinic box = (0.0081390334 0.0070464248 0.0057547495) to (3.482796 3.016192 4.1893867) with tilt (-1.7424458 1.9784069e-16 2.1363106e-16) triclinic box = (0.0081390334 0.0070464248 0.0057547495) to (3.482796 3.016192 4.1893867) with tilt (-1.7424458 1.9789038e-16 2.1363106e-16) triclinic box = (0.0081390334 0.0070464248 0.0057547495) to (3.482796 3.016192 4.1893867) with tilt (-1.7424458 1.9789038e-16 2.1368473e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385076 estimated absolute RMS force accuracy = 1.7216652e-05 estimated relative force accuracy = 1.1956303e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0039830998 -13.629231 24511.275 24514.966 29263.291 991.51253 -3.0255605e-10 -5.2454852e-10 -13.629231 24511.275 24514.966 29263.291 991.51253 -3.0255605e-10 -5.2454852e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081410773 0.0070464248 0.0057547495) to (3.4836706 3.016192 4.1893867) with tilt (-1.7424458 1.9789038e-16 2.1368473e-16) triclinic box = (0.0081410773 0.0070481944 0.0057547495) to (3.4836706 3.0169495 4.1893867) with tilt (-1.7424458 1.9789038e-16 2.1368473e-16) triclinic box = (0.0081410773 0.0070481944 0.0057561947) to (3.4836706 3.0169495 4.1904388) with tilt (-1.7424458 1.9789038e-16 2.1368473e-16) triclinic box = (0.0081410773 0.0070481944 0.0057561947) to (3.4836706 3.0169495 4.1904388) with tilt (-1.7428834 1.9789038e-16 2.1368473e-16) triclinic box = (0.0081410773 0.0070481944 0.0057561947) to (3.4836706 3.0169495 4.1904388) with tilt (-1.7428834 1.9794008e-16 2.1368473e-16) triclinic box = (0.0081410773 0.0070481944 0.0057561947) to (3.4836706 3.0169495 4.1904388) with tilt (-1.7428834 1.9794008e-16 2.1373839e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384819 estimated absolute RMS force accuracy = 1.7214735e-05 estimated relative force accuracy = 1.1954972e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0039527819 -13.629332 23064.418 23069.781 27677.357 991.8745 8.3679321e-10 -1.4543374e-09 -13.629332 23064.418 23069.781 27677.357 991.8745 8.3679321e-10 -1.4543374e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18374 ave 18374 max 18374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18374 Ave neighs/atom = 3062.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081431213 0.0070481944 0.0057561947) to (3.4845453 3.0169495 4.1904388) with tilt (-1.7428834 1.9794008e-16 2.1373839e-16) triclinic box = (0.0081431213 0.007049964 0.0057561947) to (3.4845453 3.0177069 4.1904388) with tilt (-1.7428834 1.9794008e-16 2.1373839e-16) triclinic box = (0.0081431213 0.007049964 0.0057576399) to (3.4845453 3.0177069 4.1914908) with tilt (-1.7428834 1.9794008e-16 2.1373839e-16) triclinic box = (0.0081431213 0.007049964 0.0057576399) to (3.4845453 3.0177069 4.1914908) with tilt (-1.743321 1.9794008e-16 2.1373839e-16) triclinic box = (0.0081431213 0.007049964 0.0057576399) to (3.4845453 3.0177069 4.1914908) with tilt (-1.743321 1.9798978e-16 2.1373839e-16) triclinic box = (0.0081431213 0.007049964 0.0057576399) to (3.4845453 3.0177069 4.1914908) with tilt (-1.743321 1.9798978e-16 2.1379205e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384563 estimated absolute RMS force accuracy = 1.7212821e-05 estimated relative force accuracy = 1.1953643e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0039167524 -13.629415 21624.329 21628.028 26100.513 991.87477 1.6134597e-09 1.4940874e-09 -13.629415 21624.329 21628.028 26100.513 991.87477 1.6134597e-09 1.4940874e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081451652 0.007049964 0.0057576399) to (3.4854199 3.0177069 4.1914908) with tilt (-1.743321 1.9798978e-16 2.1379205e-16) triclinic box = (0.0081451652 0.0070517335 0.0057576399) to (3.4854199 3.0184644 4.1914908) with tilt (-1.743321 1.9798978e-16 2.1379205e-16) triclinic box = (0.0081451652 0.0070517335 0.0057590851) to (3.4854199 3.0184644 4.1925429) with tilt (-1.743321 1.9798978e-16 2.1379205e-16) triclinic box = (0.0081451652 0.0070517335 0.0057590851) to (3.4854199 3.0184644 4.1925429) with tilt (-1.7437586 1.9798978e-16 2.1379205e-16) triclinic box = (0.0081451652 0.0070517335 0.0057590851) to (3.4854199 3.0184644 4.1925429) with tilt (-1.7437586 1.9803947e-16 2.1379205e-16) triclinic box = (0.0081451652 0.0070517335 0.0057590851) to (3.4854199 3.0184644 4.1925429) with tilt (-1.7437586 1.9803947e-16 2.1384571e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384307 estimated absolute RMS force accuracy = 1.7210909e-05 estimated relative force accuracy = 1.1952315e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0038853412 -13.629481 20188.897 20191.444 24529.184 991.08951 3.1908881e-09 -1.5261675e-09 -13.629481 20188.897 20191.444 24529.184 991.08951 3.1908881e-09 -1.5261675e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081472092 0.0070517335 0.0057590851) to (3.4862946 3.0184644 4.1925429) with tilt (-1.7437586 1.9803947e-16 2.1384571e-16) triclinic box = (0.0081472092 0.0070535031 0.0057590851) to (3.4862946 3.0192218 4.1925429) with tilt (-1.7437586 1.9803947e-16 2.1384571e-16) triclinic box = (0.0081472092 0.0070535031 0.0057605303) to (3.4862946 3.0192218 4.193595) with tilt (-1.7437586 1.9803947e-16 2.1384571e-16) triclinic box = (0.0081472092 0.0070535031 0.0057605303) to (3.4862946 3.0192218 4.193595) with tilt (-1.7441961 1.9803947e-16 2.1384571e-16) triclinic box = (0.0081472092 0.0070535031 0.0057605303) to (3.4862946 3.0192218 4.193595) with tilt (-1.7441961 1.9808917e-16 2.1384571e-16) triclinic box = (0.0081472092 0.0070535031 0.0057605303) to (3.4862946 3.0192218 4.193595) with tilt (-1.7441961 1.9808917e-16 2.1389938e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384052 estimated absolute RMS force accuracy = 1.7208999e-05 estimated relative force accuracy = 1.1950988e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0038603643 -13.629554 18756.124 18761.117 22959.054 991.84873 5.0379116e-10 -1.2163437e-09 -13.629554 18756.124 18761.117 22959.054 991.84873 5.0379116e-10 -1.2163437e-09 Loop time of 3.6e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18286 ave 18286 max 18286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18286 Ave neighs/atom = 3047.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081492532 0.0070535031 0.0057605303) to (3.4871692 3.0192218 4.193595) with tilt (-1.7441961 1.9808917e-16 2.1389938e-16) triclinic box = (0.0081492532 0.0070552727 0.0057605303) to (3.4871692 3.0199793 4.193595) with tilt (-1.7441961 1.9808917e-16 2.1389938e-16) triclinic box = (0.0081492532 0.0070552727 0.0057619755) to (3.4871692 3.0199793 4.1946471) with tilt (-1.7441961 1.9808917e-16 2.1389938e-16) triclinic box = (0.0081492532 0.0070552727 0.0057619755) to (3.4871692 3.0199793 4.1946471) with tilt (-1.7446337 1.9808917e-16 2.1389938e-16) triclinic box = (0.0081492532 0.0070552727 0.0057619755) to (3.4871692 3.0199793 4.1946471) with tilt (-1.7446337 1.9813886e-16 2.1389938e-16) triclinic box = (0.0081492532 0.0070552727 0.0057619755) to (3.4871692 3.0199793 4.1946471) with tilt (-1.7446337 1.9813886e-16 2.1395304e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383796 estimated absolute RMS force accuracy = 1.7207091e-05 estimated relative force accuracy = 1.1949663e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0038293915 -13.629634 17327.606 17331.791 21396.365 991.3922 1.5938119e-10 3.555894e-09 -13.629634 17327.606 17331.791 21396.365 991.3922 1.5938119e-10 3.555894e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081512971 0.0070552727 0.0057619755) to (3.4880438 3.0199793 4.1946471) with tilt (-1.7446337 1.9813886e-16 2.1395304e-16) triclinic box = (0.0081512971 0.0070570423 0.0057619755) to (3.4880438 3.0207367 4.1946471) with tilt (-1.7446337 1.9813886e-16 2.1395304e-16) triclinic box = (0.0081512971 0.0070570423 0.0057634207) to (3.4880438 3.0207367 4.1956992) with tilt (-1.7446337 1.9813886e-16 2.1395304e-16) triclinic box = (0.0081512971 0.0070570423 0.0057634207) to (3.4880438 3.0207367 4.1956992) with tilt (-1.7450713 1.9813886e-16 2.1395304e-16) triclinic box = (0.0081512971 0.0070570423 0.0057634207) to (3.4880438 3.0207367 4.1956992) with tilt (-1.7450713 1.9818856e-16 2.1395304e-16) triclinic box = (0.0081512971 0.0070570423 0.0057634207) to (3.4880438 3.0207367 4.1956992) with tilt (-1.7450713 1.9818856e-16 2.140067e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838354 estimated absolute RMS force accuracy = 1.7205186e-05 estimated relative force accuracy = 1.194834e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.003794103 -13.629691 15905.031 15908.376 19840.696 991.56525 7.5134586e-10 1.3584336e-09 -13.629691 15905.031 15908.376 19840.696 991.56525 7.5134586e-10 1.3584336e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081533411 0.0070570423 0.0057634207) to (3.4889185 3.0207367 4.1956992) with tilt (-1.7450713 1.9818856e-16 2.140067e-16) triclinic box = (0.0081533411 0.0070588118 0.0057634207) to (3.4889185 3.0214942 4.1956992) with tilt (-1.7450713 1.9818856e-16 2.140067e-16) triclinic box = (0.0081533411 0.0070588118 0.0057648659) to (3.4889185 3.0214942 4.1967512) with tilt (-1.7450713 1.9818856e-16 2.140067e-16) triclinic box = (0.0081533411 0.0070588118 0.0057648659) to (3.4889185 3.0214942 4.1967512) with tilt (-1.7455089 1.9818856e-16 2.140067e-16) triclinic box = (0.0081533411 0.0070588118 0.0057648659) to (3.4889185 3.0214942 4.1967512) with tilt (-1.7455089 1.9823826e-16 2.140067e-16) triclinic box = (0.0081533411 0.0070588118 0.0057648659) to (3.4889185 3.0214942 4.1967512) with tilt (-1.7455089 1.9823826e-16 2.1406036e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383284 estimated absolute RMS force accuracy = 1.7203282e-05 estimated relative force accuracy = 1.1947018e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0037638555 -13.629733 14488.908 14491.626 18286.17 990.94169 -1.0350351e-09 -3.0450313e-09 -13.629733 14488.908 14491.626 18286.17 990.94169 -1.0350351e-09 -3.0450313e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008155385 0.0070588118 0.0057648659) to (3.4897931 3.0214942 4.1967512) with tilt (-1.7455089 1.9823826e-16 2.1406036e-16) triclinic box = (0.008155385 0.0070605814 0.0057648659) to (3.4897931 3.0222517 4.1967512) with tilt (-1.7455089 1.9823826e-16 2.1406036e-16) triclinic box = (0.008155385 0.0070605814 0.0057663111) to (3.4897931 3.0222517 4.1978033) with tilt (-1.7455089 1.9823826e-16 2.1406036e-16) triclinic box = (0.008155385 0.0070605814 0.0057663111) to (3.4897931 3.0222517 4.1978033) with tilt (-1.7459465 1.9823826e-16 2.1406036e-16) triclinic box = (0.008155385 0.0070605814 0.0057663111) to (3.4897931 3.0222517 4.1978033) with tilt (-1.7459465 1.9828795e-16 2.1406036e-16) triclinic box = (0.008155385 0.0070605814 0.0057663111) to (3.4897931 3.0222517 4.1978033) with tilt (-1.7459465 1.9828795e-16 2.1411403e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383029 estimated absolute RMS force accuracy = 1.7201381e-05 estimated relative force accuracy = 1.1945698e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0037397163 -13.629791 13072.428 13077.433 16737.813 991.99888 -1.1479929e-09 -1.70974e-09 -13.629791 13072.428 13077.433 16737.813 991.99888 -1.1479929e-09 -1.70974e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008157429 0.0070605814 0.0057663111) to (3.4906677 3.0222517 4.1978033) with tilt (-1.7459465 1.9828795e-16 2.1411403e-16) triclinic box = (0.008157429 0.007062351 0.0057663111) to (3.4906677 3.0230091 4.1978033) with tilt (-1.7459465 1.9828795e-16 2.1411403e-16) triclinic box = (0.008157429 0.007062351 0.0057677562) to (3.4906677 3.0230091 4.1988554) with tilt (-1.7459465 1.9828795e-16 2.1411403e-16) triclinic box = (0.008157429 0.007062351 0.0057677562) to (3.4906677 3.0230091 4.1988554) with tilt (-1.746384 1.9828795e-16 2.1411403e-16) triclinic box = (0.008157429 0.007062351 0.0057677562) to (3.4906677 3.0230091 4.1988554) with tilt (-1.746384 1.9833765e-16 2.1411403e-16) triclinic box = (0.008157429 0.007062351 0.0057677562) to (3.4906677 3.0230091 4.1988554) with tilt (-1.746384 1.9833765e-16 2.1416769e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382773 estimated absolute RMS force accuracy = 1.7199482e-05 estimated relative force accuracy = 1.1944379e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0037046853 -13.629847 11660.8 11666.264 15197.171 991.18049 7.8230595e-10 -2.5920445e-09 -13.629847 11660.8 11666.264 15197.171 991.18049 7.8230595e-10 -2.5920445e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081594729 0.007062351 0.0057677562) to (3.4915424 3.0230091 4.1988554) with tilt (-1.746384 1.9833765e-16 2.1416769e-16) triclinic box = (0.0081594729 0.0070641205 0.0057677562) to (3.4915424 3.0237666 4.1988554) with tilt (-1.746384 1.9833765e-16 2.1416769e-16) triclinic box = (0.0081594729 0.0070641205 0.0057692014) to (3.4915424 3.0237666 4.1999075) with tilt (-1.746384 1.9833765e-16 2.1416769e-16) triclinic box = (0.0081594729 0.0070641205 0.0057692014) to (3.4915424 3.0237666 4.1999075) with tilt (-1.7468216 1.9833765e-16 2.1416769e-16) triclinic box = (0.0081594729 0.0070641205 0.0057692014) to (3.4915424 3.0237666 4.1999075) with tilt (-1.7468216 1.9838735e-16 2.1416769e-16) triclinic box = (0.0081594729 0.0070641205 0.0057692014) to (3.4915424 3.0237666 4.1999075) with tilt (-1.7468216 1.9838735e-16 2.1422135e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382517 estimated absolute RMS force accuracy = 1.7197585e-05 estimated relative force accuracy = 1.1943062e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0036702961 -13.629878 10258.481 10261.736 13654.041 991.17534 -5.5539264e-11 -3.5953914e-09 -13.629878 10258.481 10261.736 13654.041 991.17534 -5.5539264e-11 -3.5953914e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081615169 0.0070641205 0.0057692014) to (3.492417 3.0237666 4.1999075) with tilt (-1.7468216 1.9838735e-16 2.1422135e-16) triclinic box = (0.0081615169 0.0070658901 0.0057692014) to (3.492417 3.024524 4.1999075) with tilt (-1.7468216 1.9838735e-16 2.1422135e-16) triclinic box = (0.0081615169 0.0070658901 0.0057706466) to (3.492417 3.024524 4.2009596) with tilt (-1.7468216 1.9838735e-16 2.1422135e-16) triclinic box = (0.0081615169 0.0070658901 0.0057706466) to (3.492417 3.024524 4.2009596) with tilt (-1.7472592 1.9838735e-16 2.1422135e-16) triclinic box = (0.0081615169 0.0070658901 0.0057706466) to (3.492417 3.024524 4.2009596) with tilt (-1.7472592 1.9843704e-16 2.1422135e-16) triclinic box = (0.0081615169 0.0070658901 0.0057706466) to (3.492417 3.024524 4.2009596) with tilt (-1.7472592 1.9843704e-16 2.1427502e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382262 estimated absolute RMS force accuracy = 1.7195691e-05 estimated relative force accuracy = 1.1941746e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0036428254 -13.629916 8856.1469 8860.7746 12121.883 991.13841 -1.0768249e-09 -6.7655911e-10 -13.629916 8856.1469 8860.7746 12121.883 991.13841 -1.0768249e-09 -6.7655911e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081635608 0.0070658901 0.0057706466) to (3.4932916 3.024524 4.2009596) with tilt (-1.7472592 1.9843704e-16 2.1427502e-16) triclinic box = (0.0081635608 0.0070676597 0.0057706466) to (3.4932916 3.0252815 4.2009596) with tilt (-1.7472592 1.9843704e-16 2.1427502e-16) triclinic box = (0.0081635608 0.0070676597 0.0057720918) to (3.4932916 3.0252815 4.2020116) with tilt (-1.7472592 1.9843704e-16 2.1427502e-16) triclinic box = (0.0081635608 0.0070676597 0.0057720918) to (3.4932916 3.0252815 4.2020116) with tilt (-1.7476968 1.9843704e-16 2.1427502e-16) triclinic box = (0.0081635608 0.0070676597 0.0057720918) to (3.4932916 3.0252815 4.2020116) with tilt (-1.7476968 1.9848674e-16 2.1427502e-16) triclinic box = (0.0081635608 0.0070676597 0.0057720918) to (3.4932916 3.0252815 4.2020116) with tilt (-1.7476968 1.9848674e-16 2.1432868e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382006 estimated absolute RMS force accuracy = 1.7193798e-05 estimated relative force accuracy = 1.1940432e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0036208178 -13.629952 7458.3296 7462.9323 10594.21 991.64836 1.1292186e-09 3.8441822e-09 -13.629952 7458.3296 7462.9323 10594.21 991.64836 1.1292186e-09 3.8441822e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081656048 0.0070676597 0.0057720918) to (3.4941663 3.0252815 4.2020116) with tilt (-1.7476968 1.9848674e-16 2.1432868e-16) triclinic box = (0.0081656048 0.0070694292 0.0057720918) to (3.4941663 3.0260389 4.2020116) with tilt (-1.7476968 1.9848674e-16 2.1432868e-16) triclinic box = (0.0081656048 0.0070694292 0.005773537) to (3.4941663 3.0260389 4.2030637) with tilt (-1.7476968 1.9848674e-16 2.1432868e-16) triclinic box = (0.0081656048 0.0070694292 0.005773537) to (3.4941663 3.0260389 4.2030637) with tilt (-1.7481344 1.9848674e-16 2.1432868e-16) triclinic box = (0.0081656048 0.0070694292 0.005773537) to (3.4941663 3.0260389 4.2030637) with tilt (-1.7481344 1.9853643e-16 2.1432868e-16) triclinic box = (0.0081656048 0.0070694292 0.005773537) to (3.4941663 3.0260389 4.2030637) with tilt (-1.7481344 1.9853643e-16 2.1438234e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381751 estimated absolute RMS force accuracy = 1.7191908e-05 estimated relative force accuracy = 1.1939119e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0035815325 -13.629989 6065.7082 6070.2879 9066.2694 992.08287 7.0603295e-10 -2.2098156e-09 -13.629989 6065.7082 6070.2879 9066.2694 992.08287 7.0603295e-10 -2.2098156e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081676488 0.0070694292 0.005773537) to (3.4950409 3.0260389 4.2030637) with tilt (-1.7481344 1.9853643e-16 2.1438234e-16) triclinic box = (0.0081676488 0.0070711988 0.005773537) to (3.4950409 3.0267964 4.2030637) with tilt (-1.7481344 1.9853643e-16 2.1438234e-16) triclinic box = (0.0081676488 0.0070711988 0.0057749822) to (3.4950409 3.0267964 4.2041158) with tilt (-1.7481344 1.9853643e-16 2.1438234e-16) triclinic box = (0.0081676488 0.0070711988 0.0057749822) to (3.4950409 3.0267964 4.2041158) with tilt (-1.7485719 1.9853643e-16 2.1438234e-16) triclinic box = (0.0081676488 0.0070711988 0.0057749822) to (3.4950409 3.0267964 4.2041158) with tilt (-1.7485719 1.9858613e-16 2.1438234e-16) triclinic box = (0.0081676488 0.0070711988 0.0057749822) to (3.4950409 3.0267964 4.2041158) with tilt (-1.7485719 1.9858613e-16 2.14436e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381496 estimated absolute RMS force accuracy = 1.719002e-05 estimated relative force accuracy = 1.1937808e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0035477127 -13.629996 4680.4909 4681.7132 7549.4811 990.75041 -2.3048924e-10 2.5132141e-09 -13.629996 4680.4909 4681.7132 7549.4811 990.75041 -2.3048924e-10 2.5132141e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081696927 0.0070711988 0.0057749822) to (3.4959155 3.0267964 4.2041158) with tilt (-1.7485719 1.9858613e-16 2.14436e-16) triclinic box = (0.0081696927 0.0070729684 0.0057749822) to (3.4959155 3.0275539 4.2041158) with tilt (-1.7485719 1.9858613e-16 2.14436e-16) triclinic box = (0.0081696927 0.0070729684 0.0057764274) to (3.4959155 3.0275539 4.2051679) with tilt (-1.7485719 1.9858613e-16 2.14436e-16) triclinic box = (0.0081696927 0.0070729684 0.0057764274) to (3.4959155 3.0275539 4.2051679) with tilt (-1.7490095 1.9858613e-16 2.14436e-16) triclinic box = (0.0081696927 0.0070729684 0.0057764274) to (3.4959155 3.0275539 4.2051679) with tilt (-1.7490095 1.9863583e-16 2.14436e-16) triclinic box = (0.0081696927 0.0070729684 0.0057764274) to (3.4959155 3.0275539 4.2051679) with tilt (-1.7490095 1.9863583e-16 2.1448967e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381241 estimated absolute RMS force accuracy = 1.7188135e-05 estimated relative force accuracy = 1.1936499e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0035244973 -13.630014 3293.5765 3299.1706 6035.981 991.35934 1.3644173e-09 -2.3027842e-09 -13.630014 3293.5765 3299.1706 6035.981 991.35934 1.3644173e-09 -2.3027842e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081717367 0.0070729684 0.0057764274) to (3.4967902 3.0275539 4.2051679) with tilt (-1.7490095 1.9863583e-16 2.1448967e-16) triclinic box = (0.0081717367 0.0070747379 0.0057764274) to (3.4967902 3.0283113 4.2051679) with tilt (-1.7490095 1.9863583e-16 2.1448967e-16) triclinic box = (0.0081717367 0.0070747379 0.0057778726) to (3.4967902 3.0283113 4.20622) with tilt (-1.7490095 1.9863583e-16 2.1448967e-16) triclinic box = (0.0081717367 0.0070747379 0.0057778726) to (3.4967902 3.0283113 4.20622) with tilt (-1.7494471 1.9863583e-16 2.1448967e-16) triclinic box = (0.0081717367 0.0070747379 0.0057778726) to (3.4967902 3.0283113 4.20622) with tilt (-1.7494471 1.9868552e-16 2.1448967e-16) triclinic box = (0.0081717367 0.0070747379 0.0057778726) to (3.4967902 3.0283113 4.20622) with tilt (-1.7494471 1.9868552e-16 2.1454333e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380985 estimated absolute RMS force accuracy = 1.7186251e-05 estimated relative force accuracy = 1.1935191e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0034977782 -13.630039 1913.0795 1917.6222 4524.1523 992.40034 1.1456967e-09 2.4036935e-09 -13.630039 1913.0795 1917.6222 4524.1523 992.40034 1.1456967e-09 2.4036935e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081737806 0.0070747379 0.0057778726) to (3.4976648 3.0283113 4.20622) with tilt (-1.7494471 1.9868552e-16 2.1454333e-16) triclinic box = (0.0081737806 0.0070765075 0.0057778726) to (3.4976648 3.0290688 4.20622) with tilt (-1.7494471 1.9868552e-16 2.1454333e-16) triclinic box = (0.0081737806 0.0070765075 0.0057793178) to (3.4976648 3.0290688 4.207272) with tilt (-1.7494471 1.9868552e-16 2.1454333e-16) triclinic box = (0.0081737806 0.0070765075 0.0057793178) to (3.4976648 3.0290688 4.207272) with tilt (-1.7498847 1.9868552e-16 2.1454333e-16) triclinic box = (0.0081737806 0.0070765075 0.0057793178) to (3.4976648 3.0290688 4.207272) with tilt (-1.7498847 1.9873522e-16 2.1454333e-16) triclinic box = (0.0081737806 0.0070765075 0.0057793178) to (3.4976648 3.0290688 4.207272) with tilt (-1.7498847 1.9873522e-16 2.1459699e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838073 estimated absolute RMS force accuracy = 1.718437e-05 estimated relative force accuracy = 1.1933885e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0034628095 -13.630038 540.31191 544.42242 3019.7666 990.88896 -1.1344631e-09 1.0347476e-09 -13.630038 540.31191 544.42242 3019.7666 990.88896 -1.1344631e-09 1.0347476e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081758246 0.0070765075 0.0057793178) to (3.4985394 3.0290688 4.207272) with tilt (-1.7498847 1.9873522e-16 2.1459699e-16) triclinic box = (0.0081758246 0.0070782771 0.0057793178) to (3.4985394 3.0298262 4.207272) with tilt (-1.7498847 1.9873522e-16 2.1459699e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7498847 1.9873522e-16 2.1459699e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9873522e-16 2.1459699e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1459699e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182491e-05 estimated relative force accuracy = 1.193258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.003428618 -13.63004 -834.74698 -829.23121 1520.0768 992.87043 1.7315505e-10 9.1404649e-10 -13.63004 -834.74698 -829.23121 1520.0768 992.87043 1.7315505e-10 9.1404649e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081778685 0.0070782771 0.005780763) to (3.4994141 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081778685 0.0070800467 0.005780763) to (3.4994141 3.0305837 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081778685 0.0070800467 0.0057822081) to (3.4994141 3.0305837 4.2093762) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081778685 0.0070800467 0.0057822081) to (3.4994141 3.0305837 4.2093762) with tilt (-1.7507599 1.9878492e-16 2.1465065e-16) triclinic box = (0.0081778685 0.0070800467 0.0057822081) to (3.4994141 3.0305837 4.2093762) with tilt (-1.7507599 1.9883461e-16 2.1465065e-16) triclinic box = (0.0081778685 0.0070800467 0.0057822081) to (3.4994141 3.0305837 4.2093762) with tilt (-1.7507599 1.9883461e-16 2.1470432e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838022 estimated absolute RMS force accuracy = 1.7180615e-05 estimated relative force accuracy = 1.1931277e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0034059178 -13.630037 -2201.7496 -2195.6146 24.577415 992.94132 -6.2078228e-10 1.5059229e-09 -13.630037 -2201.7496 -2195.6146 24.577415 992.94132 -6.2078228e-10 1.5059229e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081799125 0.0070800467 0.0057822081) to (3.5002887 3.0305837 4.2093762) with tilt (-1.7507599 1.9883461e-16 2.1470432e-16) triclinic box = (0.0081799125 0.0070818162 0.0057822081) to (3.5002887 3.0313411 4.2093762) with tilt (-1.7507599 1.9883461e-16 2.1470432e-16) triclinic box = (0.0081799125 0.0070818162 0.0057836533) to (3.5002887 3.0313411 4.2104283) with tilt (-1.7507599 1.9883461e-16 2.1470432e-16) triclinic box = (0.0081799125 0.0070818162 0.0057836533) to (3.5002887 3.0313411 4.2104283) with tilt (-1.7511974 1.9883461e-16 2.1470432e-16) triclinic box = (0.0081799125 0.0070818162 0.0057836533) to (3.5002887 3.0313411 4.2104283) with tilt (-1.7511974 1.9888431e-16 2.1470432e-16) triclinic box = (0.0081799125 0.0070818162 0.0057836533) to (3.5002887 3.0313411 4.2104283) with tilt (-1.7511974 1.9888431e-16 2.1475798e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379965 estimated absolute RMS force accuracy = 1.717874e-05 estimated relative force accuracy = 1.1929975e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0033759106 -13.630031 -3564.3548 -3556.314 -1467.1228 993.47544 8.5486958e-10 -1.7317829e-10 -13.630031 -3564.3548 -3556.314 -1467.1228 993.47544 8.5486958e-10 -1.7317829e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18236 ave 18236 max 18236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18236 Ave neighs/atom = 3039.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081819565 0.0070818162 0.0057836533) to (3.5011633 3.0313411 4.2104283) with tilt (-1.7511974 1.9888431e-16 2.1475798e-16) triclinic box = (0.0081819565 0.0070835858 0.0057836533) to (3.5011633 3.0320986 4.2104283) with tilt (-1.7511974 1.9888431e-16 2.1475798e-16) triclinic box = (0.0081819565 0.0070835858 0.0057850985) to (3.5011633 3.0320986 4.2114804) with tilt (-1.7511974 1.9888431e-16 2.1475798e-16) triclinic box = (0.0081819565 0.0070835858 0.0057850985) to (3.5011633 3.0320986 4.2114804) with tilt (-1.751635 1.9888431e-16 2.1475798e-16) triclinic box = (0.0081819565 0.0070835858 0.0057850985) to (3.5011633 3.0320986 4.2114804) with tilt (-1.751635 1.98934e-16 2.1475798e-16) triclinic box = (0.0081819565 0.0070835858 0.0057850985) to (3.5011633 3.0320986 4.2114804) with tilt (-1.751635 1.98934e-16 2.1481164e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837971 estimated absolute RMS force accuracy = 1.7176868e-05 estimated relative force accuracy = 1.1928675e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.00334168 -13.630022 -4922.0396 -4920.6381 -2953.178 992.83306 -9.6135989e-11 -7.9326074e-10 -13.630022 -4922.0396 -4920.6381 -2953.178 992.83306 -9.6135989e-11 -7.9326074e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081840004 0.0070835858 0.0057850985) to (3.502038 3.0320986 4.2114804) with tilt (-1.751635 1.98934e-16 2.1481164e-16) triclinic box = (0.0081840004 0.0070853554 0.0057850985) to (3.502038 3.0328561 4.2114804) with tilt (-1.751635 1.98934e-16 2.1481164e-16) triclinic box = (0.0081840004 0.0070853554 0.0057865437) to (3.502038 3.0328561 4.2125325) with tilt (-1.751635 1.98934e-16 2.1481164e-16) triclinic box = (0.0081840004 0.0070853554 0.0057865437) to (3.502038 3.0328561 4.2125325) with tilt (-1.7520726 1.98934e-16 2.1481164e-16) triclinic box = (0.0081840004 0.0070853554 0.0057865437) to (3.502038 3.0328561 4.2125325) with tilt (-1.7520726 1.989837e-16 2.1481164e-16) triclinic box = (0.0081840004 0.0070853554 0.0057865437) to (3.502038 3.0328561 4.2125325) with tilt (-1.7520726 1.989837e-16 2.148653e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379456 estimated absolute RMS force accuracy = 1.7174999e-05 estimated relative force accuracy = 1.1927376e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0033109637 -13.630002 -6275.3944 -6275.3553 -4433.944 992.82909 -2.7284668e-09 -4.0300109e-09 -13.630002 -6275.3944 -6275.3553 -4433.944 992.82909 -2.7284668e-09 -4.0300109e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081860444 0.0070853554 0.0057865437) to (3.5029126 3.0328561 4.2125325) with tilt (-1.7520726 1.989837e-16 2.148653e-16) triclinic box = (0.0081860444 0.0070871249 0.0057865437) to (3.5029126 3.0336135 4.2125325) with tilt (-1.7520726 1.989837e-16 2.148653e-16) triclinic box = (0.0081860444 0.0070871249 0.0057879889) to (3.5029126 3.0336135 4.2135845) with tilt (-1.7520726 1.989837e-16 2.148653e-16) triclinic box = (0.0081860444 0.0070871249 0.0057879889) to (3.5029126 3.0336135 4.2135845) with tilt (-1.7525102 1.989837e-16 2.148653e-16) triclinic box = (0.0081860444 0.0070871249 0.0057879889) to (3.5029126 3.0336135 4.2135845) with tilt (-1.7525102 1.990334e-16 2.148653e-16) triclinic box = (0.0081860444 0.0070871249 0.0057879889) to (3.5029126 3.0336135 4.2135845) with tilt (-1.7525102 1.990334e-16 2.1491897e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379201 estimated absolute RMS force accuracy = 1.7173131e-05 estimated relative force accuracy = 1.1926079e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0032841618 -13.629974 -7629.8967 -7624.3919 -5910.9259 992.92345 2.5567412e-11 -2.8120038e-09 -13.629974 -7629.8967 -7624.3919 -5910.9259 992.92345 2.5567412e-11 -2.8120038e-09 Loop time of 4.7e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081880883 0.0070871249 0.0057879889) to (3.5037872 3.0336135 4.2135845) with tilt (-1.7525102 1.990334e-16 2.1491897e-16) triclinic box = (0.0081880883 0.0070888945 0.0057879889) to (3.5037872 3.034371 4.2135845) with tilt (-1.7525102 1.990334e-16 2.1491897e-16) triclinic box = (0.0081880883 0.0070888945 0.0057894341) to (3.5037872 3.034371 4.2146366) with tilt (-1.7525102 1.990334e-16 2.1491897e-16) triclinic box = (0.0081880883 0.0070888945 0.0057894341) to (3.5037872 3.034371 4.2146366) with tilt (-1.7529478 1.990334e-16 2.1491897e-16) triclinic box = (0.0081880883 0.0070888945 0.0057894341) to (3.5037872 3.034371 4.2146366) with tilt (-1.7529478 1.9908309e-16 2.1491897e-16) triclinic box = (0.0081880883 0.0070888945 0.0057894341) to (3.5037872 3.034371 4.2146366) with tilt (-1.7529478 1.9908309e-16 2.1497263e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378946 estimated absolute RMS force accuracy = 1.7171266e-05 estimated relative force accuracy = 1.1924784e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0032548532 -13.62996 -8976.4538 -8970.8582 -7383.7258 992.33274 -1.8857571e-10 1.4363866e-09 -13.62996 -8976.4538 -8970.8582 -7383.7258 992.33274 -1.8857571e-10 1.4363866e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081901323 0.0070888945 0.0057894341) to (3.5046619 3.034371 4.2146366) with tilt (-1.7529478 1.9908309e-16 2.1497263e-16) triclinic box = (0.0081901323 0.0070906641 0.0057894341) to (3.5046619 3.0351284 4.2146366) with tilt (-1.7529478 1.9908309e-16 2.1497263e-16) triclinic box = (0.0081901323 0.0070906641 0.0057908793) to (3.5046619 3.0351284 4.2156887) with tilt (-1.7529478 1.9908309e-16 2.1497263e-16) triclinic box = (0.0081901323 0.0070906641 0.0057908793) to (3.5046619 3.0351284 4.2156887) with tilt (-1.7533853 1.9908309e-16 2.1497263e-16) triclinic box = (0.0081901323 0.0070906641 0.0057908793) to (3.5046619 3.0351284 4.2156887) with tilt (-1.7533853 1.9913279e-16 2.1497263e-16) triclinic box = (0.0081901323 0.0070906641 0.0057908793) to (3.5046619 3.0351284 4.2156887) with tilt (-1.7533853 1.9913279e-16 2.1502629e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378692 estimated absolute RMS force accuracy = 1.7169403e-05 estimated relative force accuracy = 1.192349e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.003225524 -13.62992 -10317.921 -10315.932 -8849.7701 993.11717 -2.642542e-10 -4.240525e-10 -13.62992 -10317.921 -10315.932 -8849.7701 993.11717 -2.642542e-10 -4.240525e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081921762 0.0070906641 0.0057908793) to (3.5055365 3.0351284 4.2156887) with tilt (-1.7533853 1.9913279e-16 2.1502629e-16) triclinic box = (0.0081921762 0.0070924336 0.0057908793) to (3.5055365 3.0358859 4.2156887) with tilt (-1.7533853 1.9913279e-16 2.1502629e-16) triclinic box = (0.0081921762 0.0070924336 0.0057923245) to (3.5055365 3.0358859 4.2167408) with tilt (-1.7533853 1.9913279e-16 2.1502629e-16) triclinic box = (0.0081921762 0.0070924336 0.0057923245) to (3.5055365 3.0358859 4.2167408) with tilt (-1.7538229 1.9913279e-16 2.1502629e-16) triclinic box = (0.0081921762 0.0070924336 0.0057923245) to (3.5055365 3.0358859 4.2167408) with tilt (-1.7538229 1.9918249e-16 2.1502629e-16) triclinic box = (0.0081921762 0.0070924336 0.0057923245) to (3.5055365 3.0358859 4.2167408) with tilt (-1.7538229 1.9918249e-16 2.1507996e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378437 estimated absolute RMS force accuracy = 1.7167542e-05 estimated relative force accuracy = 1.1922198e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0032158676 -13.629882 -11656.572 -11652.281 -10310.187 994.14821 -2.7268306e-10 -2.2574959e-09 -13.629882 -11656.572 -11652.281 -10310.187 994.14821 -2.7268306e-10 -2.2574959e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081942202 0.0070924336 0.0057923245) to (3.5064112 3.0358859 4.2167408) with tilt (-1.7538229 1.9918249e-16 2.1507996e-16) triclinic box = (0.0081942202 0.0070942032 0.0057923245) to (3.5064112 3.0366433 4.2167408) with tilt (-1.7538229 1.9918249e-16 2.1507996e-16) triclinic box = (0.0081942202 0.0070942032 0.0057937697) to (3.5064112 3.0366433 4.2177929) with tilt (-1.7538229 1.9918249e-16 2.1507996e-16) triclinic box = (0.0081942202 0.0070942032 0.0057937697) to (3.5064112 3.0366433 4.2177929) with tilt (-1.7542605 1.9918249e-16 2.1507996e-16) triclinic box = (0.0081942202 0.0070942032 0.0057937697) to (3.5064112 3.0366433 4.2177929) with tilt (-1.7542605 1.9923218e-16 2.1507996e-16) triclinic box = (0.0081942202 0.0070942032 0.0057937697) to (3.5064112 3.0366433 4.2177929) with tilt (-1.7542605 1.9923218e-16 2.1513362e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378182 estimated absolute RMS force accuracy = 1.7165684e-05 estimated relative force accuracy = 1.1920908e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.003210884 -13.629848 -12990.389 -12983.751 -11771.046 993.35012 1.3675592e-09 -1.0940025e-09 -13.629848 -12990.389 -12983.751 -11771.046 993.35012 1.3675592e-09 -1.0940025e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18148 ave 18148 max 18148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18148 Ave neighs/atom = 3024.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081962641 0.0070942032 0.0057937697) to (3.5072858 3.0366433 4.2177929) with tilt (-1.7542605 1.9923218e-16 2.1513362e-16) triclinic box = (0.0081962641 0.0070959728 0.0057937697) to (3.5072858 3.0374008 4.2177929) with tilt (-1.7542605 1.9923218e-16 2.1513362e-16) triclinic box = (0.0081962641 0.0070959728 0.0057952149) to (3.5072858 3.0374008 4.2188449) with tilt (-1.7542605 1.9923218e-16 2.1513362e-16) triclinic box = (0.0081962641 0.0070959728 0.0057952149) to (3.5072858 3.0374008 4.2188449) with tilt (-1.7546981 1.9923218e-16 2.1513362e-16) triclinic box = (0.0081962641 0.0070959728 0.0057952149) to (3.5072858 3.0374008 4.2188449) with tilt (-1.7546981 1.9928188e-16 2.1513362e-16) triclinic box = (0.0081962641 0.0070959728 0.0057952149) to (3.5072858 3.0374008 4.2188449) with tilt (-1.7546981 1.9928188e-16 2.1518728e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377928 estimated absolute RMS force accuracy = 1.7163828e-05 estimated relative force accuracy = 1.1919619e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0032045165 -13.6298 -14317.874 -14314.561 -13224.368 992.69937 1.0494321e-09 1.080991e-10 -13.6298 -14317.874 -14314.561 -13224.368 992.69937 1.0494321e-09 1.080991e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18114 ave 18114 max 18114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18114 Ave neighs/atom = 3019 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0081983081 0.0070959728 0.0057952149) to (3.5081604 3.0374008 4.2188449) with tilt (-1.7546981 1.9928188e-16 2.1518728e-16) triclinic box = (0.0081983081 0.0070977423 0.0057952149) to (3.5081604 3.0381582 4.2188449) with tilt (-1.7546981 1.9928188e-16 2.1518728e-16) triclinic box = (0.0081983081 0.0070977423 0.0057966601) to (3.5081604 3.0381582 4.219897) with tilt (-1.7546981 1.9928188e-16 2.1518728e-16) triclinic box = (0.0081983081 0.0070977423 0.0057966601) to (3.5081604 3.0381582 4.219897) with tilt (-1.7551357 1.9928188e-16 2.1518728e-16) triclinic box = (0.0081983081 0.0070977423 0.0057966601) to (3.5081604 3.0381582 4.219897) with tilt (-1.7551357 1.9933157e-16 2.1518728e-16) triclinic box = (0.0081983081 0.0070977423 0.0057966601) to (3.5081604 3.0381582 4.219897) with tilt (-1.7551357 1.9933157e-16 2.1524094e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377674 estimated absolute RMS force accuracy = 1.7161975e-05 estimated relative force accuracy = 1.1918332e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0032011813 -13.629742 -15644.421 -15640.761 -14668.61 992.36898 -1.0108123e-09 -1.9242844e-09 -13.629742 -15644.421 -15640.761 -14668.61 992.36898 -1.0108123e-09 -1.9242844e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18098 ave 18098 max 18098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18098 Ave neighs/atom = 3016.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082003521 0.0070977423 0.0057966601) to (3.5090351 3.0381582 4.219897) with tilt (-1.7551357 1.9933157e-16 2.1524094e-16) triclinic box = (0.0082003521 0.0070995119 0.0057966601) to (3.5090351 3.0389157 4.219897) with tilt (-1.7551357 1.9933157e-16 2.1524094e-16) triclinic box = (0.0082003521 0.0070995119 0.0057981052) to (3.5090351 3.0389157 4.2209491) with tilt (-1.7551357 1.9933157e-16 2.1524094e-16) triclinic box = (0.0082003521 0.0070995119 0.0057981052) to (3.5090351 3.0389157 4.2209491) with tilt (-1.7555732 1.9933157e-16 2.1524094e-16) triclinic box = (0.0082003521 0.0070995119 0.0057981052) to (3.5090351 3.0389157 4.2209491) with tilt (-1.7555732 1.9938127e-16 2.1524094e-16) triclinic box = (0.0082003521 0.0070995119 0.0057981052) to (3.5090351 3.0389157 4.2209491) with tilt (-1.7555732 1.9938127e-16 2.1529461e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377419 estimated absolute RMS force accuracy = 1.7160123e-05 estimated relative force accuracy = 1.1917046e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.00319043 -13.629693 -16966.116 -16962.194 -16115.542 990.75515 1.3919147e-10 2.1303185e-10 -13.629693 -16966.116 -16962.194 -16115.542 990.75515 1.3919147e-10 2.1303185e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008202396 0.0070995119 0.0057981052) to (3.5099097 3.0389157 4.2209491) with tilt (-1.7555732 1.9938127e-16 2.1529461e-16) triclinic box = (0.008202396 0.0071012815 0.0057981052) to (3.5099097 3.0396732 4.2209491) with tilt (-1.7555732 1.9938127e-16 2.1529461e-16) triclinic box = (0.008202396 0.0071012815 0.0057995504) to (3.5099097 3.0396732 4.2220012) with tilt (-1.7555732 1.9938127e-16 2.1529461e-16) triclinic box = (0.008202396 0.0071012815 0.0057995504) to (3.5099097 3.0396732 4.2220012) with tilt (-1.7560108 1.9938127e-16 2.1529461e-16) triclinic box = (0.008202396 0.0071012815 0.0057995504) to (3.5099097 3.0396732 4.2220012) with tilt (-1.7560108 1.9943097e-16 2.1529461e-16) triclinic box = (0.008202396 0.0071012815 0.0057995504) to (3.5099097 3.0396732 4.2220012) with tilt (-1.7560108 1.9943097e-16 2.1534827e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377165 estimated absolute RMS force accuracy = 1.7158274e-05 estimated relative force accuracy = 1.1915762e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.00318545 -13.629633 -18283.426 -18278.717 -17555.925 991.08033 -7.4620841e-10 2.3548239e-10 -13.629633 -18283.426 -18278.717 -17555.925 991.08033 -7.4620841e-10 2.3548239e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00820444 0.0071012815 0.0057995504) to (3.5107843 3.0396732 4.2220012) with tilt (-1.7560108 1.9943097e-16 2.1534827e-16) triclinic box = (0.00820444 0.0071030511 0.0057995504) to (3.5107843 3.0404306 4.2220012) with tilt (-1.7560108 1.9943097e-16 2.1534827e-16) triclinic box = (0.00820444 0.0071030511 0.0058009956) to (3.5107843 3.0404306 4.2230533) with tilt (-1.7560108 1.9943097e-16 2.1534827e-16) triclinic box = (0.00820444 0.0071030511 0.0058009956) to (3.5107843 3.0404306 4.2230533) with tilt (-1.7564484 1.9943097e-16 2.1534827e-16) triclinic box = (0.00820444 0.0071030511 0.0058009956) to (3.5107843 3.0404306 4.2230533) with tilt (-1.7564484 1.9948066e-16 2.1534827e-16) triclinic box = (0.00820444 0.0071030511 0.0058009956) to (3.5107843 3.0404306 4.2230533) with tilt (-1.7564484 1.9948066e-16 2.1540193e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376911 estimated absolute RMS force accuracy = 1.7156428e-05 estimated relative force accuracy = 1.191448e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031826209 -13.629563 -19594.949 -19590.311 -18987.634 990.34004 6.1843538e-10 -4.3366936e-09 -13.629563 -19594.949 -19590.311 -18987.634 990.34004 6.1843538e-10 -4.3366936e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082064839 0.0071030511 0.0058009956) to (3.511659 3.0404306 4.2230533) with tilt (-1.7564484 1.9948066e-16 2.1540193e-16) triclinic box = (0.0082064839 0.0071048206 0.0058009956) to (3.511659 3.0411881 4.2230533) with tilt (-1.7564484 1.9948066e-16 2.1540193e-16) triclinic box = (0.0082064839 0.0071048206 0.0058024408) to (3.511659 3.0411881 4.2241053) with tilt (-1.7564484 1.9948066e-16 2.1540193e-16) triclinic box = (0.0082064839 0.0071048206 0.0058024408) to (3.511659 3.0411881 4.2241053) with tilt (-1.756886 1.9948066e-16 2.1540193e-16) triclinic box = (0.0082064839 0.0071048206 0.0058024408) to (3.511659 3.0411881 4.2241053) with tilt (-1.756886 1.9953036e-16 2.1540193e-16) triclinic box = (0.0082064839 0.0071048206 0.0058024408) to (3.511659 3.0411881 4.2241053) with tilt (-1.756886 1.9953036e-16 2.1545559e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376657 estimated absolute RMS force accuracy = 1.7154583e-05 estimated relative force accuracy = 1.1913199e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031745912 -13.629499 -20902.188 -20899.969 -20418.602 991.38376 -1.7129115e-09 -4.5314662e-10 -13.629499 -20902.188 -20899.969 -20418.602 991.38376 -1.7129115e-09 -4.5314662e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18034 ave 18034 max 18034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18034 Ave neighs/atom = 3005.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082085279 0.0071048206 0.0058024408) to (3.5125336 3.0411881 4.2241053) with tilt (-1.756886 1.9953036e-16 2.1545559e-16) triclinic box = (0.0082085279 0.0071065902 0.0058024408) to (3.5125336 3.0419455 4.2241053) with tilt (-1.756886 1.9953036e-16 2.1545559e-16) triclinic box = (0.0082085279 0.0071065902 0.005803886) to (3.5125336 3.0419455 4.2251574) with tilt (-1.756886 1.9953036e-16 2.1545559e-16) triclinic box = (0.0082085279 0.0071065902 0.005803886) to (3.5125336 3.0419455 4.2251574) with tilt (-1.7573236 1.9953036e-16 2.1545559e-16) triclinic box = (0.0082085279 0.0071065902 0.005803886) to (3.5125336 3.0419455 4.2251574) with tilt (-1.7573236 1.9958006e-16 2.1545559e-16) triclinic box = (0.0082085279 0.0071065902 0.005803886) to (3.5125336 3.0419455 4.2251574) with tilt (-1.7573236 1.9958006e-16 2.1550926e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376403 estimated absolute RMS force accuracy = 1.7152742e-05 estimated relative force accuracy = 1.191192e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031661507 -13.629419 -22207.501 -22201.499 -21845.693 990.62145 -7.6945606e-12 1.683389e-09 -13.629419 -22207.501 -22201.499 -21845.693 990.62145 -7.6945606e-12 1.683389e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082105718 0.0071065902 0.005803886) to (3.5134082 3.0419455 4.2251574) with tilt (-1.7573236 1.9958006e-16 2.1550926e-16) triclinic box = (0.0082105718 0.0071083598 0.005803886) to (3.5134082 3.042703 4.2251574) with tilt (-1.7573236 1.9958006e-16 2.1550926e-16) triclinic box = (0.0082105718 0.0071083598 0.0058053312) to (3.5134082 3.042703 4.2262095) with tilt (-1.7573236 1.9958006e-16 2.1550926e-16) triclinic box = (0.0082105718 0.0071083598 0.0058053312) to (3.5134082 3.042703 4.2262095) with tilt (-1.7577611 1.9958006e-16 2.1550926e-16) triclinic box = (0.0082105718 0.0071083598 0.0058053312) to (3.5134082 3.042703 4.2262095) with tilt (-1.7577611 1.9962975e-16 2.1550926e-16) triclinic box = (0.0082105718 0.0071083598 0.0058053312) to (3.5134082 3.042703 4.2262095) with tilt (-1.7577611 1.9962975e-16 2.1556292e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376148 estimated absolute RMS force accuracy = 1.7150902e-05 estimated relative force accuracy = 1.1910642e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031625175 -13.629336 -23507.124 -23501.541 -23264.727 991.04973 -5.1350098e-11 -3.2848901e-09 -13.629336 -23507.124 -23501.541 -23264.727 991.04973 -5.1350098e-11 -3.2848901e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17942 ave 17942 max 17942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17942 Ave neighs/atom = 2990.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082126158 0.0071083598 0.0058053312) to (3.5142829 3.042703 4.2262095) with tilt (-1.7577611 1.9962975e-16 2.1556292e-16) triclinic box = (0.0082126158 0.0071101293 0.0058053312) to (3.5142829 3.0434604 4.2262095) with tilt (-1.7577611 1.9962975e-16 2.1556292e-16) triclinic box = (0.0082126158 0.0071101293 0.0058067764) to (3.5142829 3.0434604 4.2272616) with tilt (-1.7577611 1.9962975e-16 2.1556292e-16) triclinic box = (0.0082126158 0.0071101293 0.0058067764) to (3.5142829 3.0434604 4.2272616) with tilt (-1.7581987 1.9962975e-16 2.1556292e-16) triclinic box = (0.0082126158 0.0071101293 0.0058067764) to (3.5142829 3.0434604 4.2272616) with tilt (-1.7581987 1.9967945e-16 2.1556292e-16) triclinic box = (0.0082126158 0.0071101293 0.0058067764) to (3.5142829 3.0434604 4.2272616) with tilt (-1.7581987 1.9967945e-16 2.1561658e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375895 estimated absolute RMS force accuracy = 1.7149065e-05 estimated relative force accuracy = 1.1909366e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031582556 -13.629261 -24802.137 -24799.474 -24679.259 990.60669 -9.5220635e-10 3.0397231e-10 -13.629261 -24802.137 -24799.474 -24679.259 990.60669 -9.5220635e-10 3.0397231e-10 Loop time of 3.81e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082146598 0.0071101293 0.0058067764) to (3.5151575 3.0434604 4.2272616) with tilt (-1.7581987 1.9967945e-16 2.1561658e-16) triclinic box = (0.0082146598 0.0071118989 0.0058067764) to (3.5151575 3.0442179 4.2272616) with tilt (-1.7581987 1.9967945e-16 2.1561658e-16) triclinic box = (0.0082146598 0.0071118989 0.0058082216) to (3.5151575 3.0442179 4.2283137) with tilt (-1.7581987 1.9967945e-16 2.1561658e-16) triclinic box = (0.0082146598 0.0071118989 0.0058082216) to (3.5151575 3.0442179 4.2283137) with tilt (-1.7586363 1.9967945e-16 2.1561658e-16) triclinic box = (0.0082146598 0.0071118989 0.0058082216) to (3.5151575 3.0442179 4.2283137) with tilt (-1.7586363 1.9972914e-16 2.1561658e-16) triclinic box = (0.0082146598 0.0071118989 0.0058082216) to (3.5151575 3.0442179 4.2283137) with tilt (-1.7586363 1.9972914e-16 2.1567024e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375641 estimated absolute RMS force accuracy = 1.714723e-05 estimated relative force accuracy = 1.1908092e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031499193 -13.62917 -26094.145 -26089.631 -26087.916 989.96882 -3.2321812e-10 1.6805039e-09 -13.62917 -26094.145 -26089.631 -26087.916 989.96882 -3.2321812e-10 1.6805039e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0082167037 0.0071118989 0.0058082216) to (3.5160321 3.0442179 4.2283137) with tilt (-1.7586363 1.9972914e-16 2.1567024e-16) triclinic box = (0.0082167037 0.0071136685 0.0058082216) to (3.5160321 3.0449754 4.2283137) with tilt (-1.7586363 1.9972914e-16 2.1567024e-16) triclinic box = (0.0082167037 0.0071136685 0.0058096668) to (3.5160321 3.0449754 4.2293658) with tilt (-1.7586363 1.9972914e-16 2.1567024e-16) triclinic box = (0.0082167037 0.0071136685 0.0058096668) to (3.5160321 3.0449754 4.2293658) with tilt (-1.7590739 1.9972914e-16 2.1567024e-16) triclinic box = (0.0082167037 0.0071136685 0.0058096668) to (3.5160321 3.0449754 4.2293658) with tilt (-1.7590739 1.9977884e-16 2.1567024e-16) triclinic box = (0.0082167037 0.0071136685 0.0058096668) to (3.5160321 3.0449754 4.2293658) with tilt (-1.7590739 1.9977884e-16 2.1572391e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375387 estimated absolute RMS force accuracy = 1.7145398e-05 estimated relative force accuracy = 1.190682e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 143 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0.0031457129 -13.629065 -27379.638 -27375.235 -27490.17 990.66474 -2.2635471e-10 1.8566125e-09 -13.629065 -27379.638 -27375.235 -27490.17 990.66474 -2.2635471e-10 1.8566125e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 47.96711503906277585 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0081758246 0.0071136685 0.0058096668) to (3.4985394 3.0449754 4.2293658) with tilt (-1.7590739 1.9977884e-16 2.1572391e-16) triclinic box = (0.0081758246 0.0070782771 0.0058096668) to (3.4985394 3.0298262 4.2293658) with tilt (-1.7590739 1.9977884e-16 2.1572391e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7590739 1.9977884e-16 2.1572391e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9977884e-16 2.1572391e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1572391e-16) triclinic box = (0.0081758246 0.0070782771 0.005780763) to (3.4985394 3.0298262 4.2083241) with tilt (-1.7503223 1.9878492e-16 2.1465065e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380475 estimated absolute RMS force accuracy = 1.7182491e-05 estimated relative force accuracy = 1.193258e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 143 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 143 0 -13.63004 -834.74699 -829.23121 1520.0768 992.87043 1.3866155e-11 9.5649008e-10 -13.63004 -834.74699 -829.23121 1520.0768 992.87043 1.3866155e-11 9.5649008e-10 148 0 -13.630044 -609.20522 -608.27031 1093.7473 845.30676 -6.7738401e-10 3.3938098e-10 -13.630044 -609.20522 -608.27031 1093.7473 845.30676 -6.7738401e-10 3.3938098e-10 Loop time of 0.0144068 on 1 procs for 5 steps with 6 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 = -13.6300400456611 -13.6300440893155 -13.6300440893155 Force two-norm initial, final = 0.061939729 0.04704496 Force max component initial, final = 0.04206685 0.030260615 Final line search alpha, max atom move = 2.5817387e-05 7.8125e-07 Iterations, force evaluations = 5 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010285 | 0.010285 | 0.010285 | 0.0 | 71.39 Bond | 3.567e-06 | 3.567e-06 | 3.567e-06 | 0.0 | 0.02 Kspace | 1.9516e-05 | 1.9516e-05 | 1.9516e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017763 | 0.0017763 | 0.0017763 | 0.0 | 12.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.375e-06 | 2.375e-06 | 2.375e-06 | 0.0 | 0.02 Other | | 0.00232 | | | 16.11 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380484 estimated absolute RMS force accuracy = 1.7182593e-05 estimated relative force accuracy = 1.193265e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 148 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 148 0.0021622515 -13.630044 -609.20529 -608.27022 1093.7473 845.30676 1.1593514e-09 -6.1861389e-10 -13.630044 -609.20529 -608.27022 1093.7473 845.30676 1.1593514e-09 -6.1861389e-10 149 0.0021630046 -13.630043 -608.82562 -608.32984 1093.7801 845.25817 -4.486899e-10 1.3172597e-09 -13.630043 -608.82562 -608.32984 1093.7801 845.25817 -4.486899e-10 1.3172597e-09 Loop time of 0.00198407 on 1 procs for 1 steps with 6 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300440892589 -13.6300440892589 -13.6300429656878 Force two-norm initial, final = 0.0050225223 0.0050153217 Force max component initial, final = 0.0021622515 0.0021630046 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 | 0.0016435 | 0.0016435 | 0.0016435 | 0.0 | 82.83 Bond | 6.1e-07 | 6.1e-07 | 6.1e-07 | 0.0 | 0.03 Kspace | 3.327e-06 | 3.327e-06 | 3.327e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029343 | 0.00029343 | 0.00029343 | 0.0 | 14.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.323e-05 | | | 2.18 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 28 =========================== Changing box ... triclinic box = (0.0083628625 0.0072755102 0.0052817109) to (3.4808188 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0083628625 0.0072391326 0.0052817109) to (3.4808188 3.0144808 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0083628625 0.0072391326 0.0052553024) to (3.4808188 3.0144808 4.1877791) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0083628625 0.0072391326 0.0052553024) to (3.4808188 3.0144808 4.1877791) with tilt (-1.7409155 3.7776441e-16 8.5932188e-16) triclinic box = (0.0083628625 0.0072391326 0.0052553024) to (3.4808188 3.0144808 4.1877791) with tilt (-1.7409155 3.7587559e-16 8.5932188e-16) triclinic box = (0.0083628625 0.0072391326 0.0052553024) to (3.4808188 3.0144808 4.1877791) with tilt (-1.7409155 3.7587559e-16 8.5502528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385596 estimated absolute RMS force accuracy = 1.7220584e-05 estimated relative force accuracy = 1.1959033e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0026802536 -13.629063 27656.787 27659.254 31972.614 839.96153 -1.4538456e-09 4.3905827e-10 -13.629063 27656.787 27659.254 31972.614 839.96153 -1.4538456e-09 4.3905827e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083649637 0.0072391326 0.0052553024) to (3.4816934 3.0144808 4.1877791) with tilt (-1.7409155 3.7587559e-16 8.5502528e-16) triclinic box = (0.0083649637 0.0072409515 0.0052553024) to (3.4816934 3.0152383 4.1877791) with tilt (-1.7409155 3.7587559e-16 8.5502528e-16) triclinic box = (0.0083649637 0.0072409515 0.0052566228) to (3.4816934 3.0152383 4.1888313) with tilt (-1.7409155 3.7587559e-16 8.5502528e-16) triclinic box = (0.0083649637 0.0072409515 0.0052566228) to (3.4816934 3.0152383 4.1888313) with tilt (-1.7413529 3.7587559e-16 8.5502528e-16) triclinic box = (0.0083649637 0.0072409515 0.0052566228) to (3.4816934 3.0152383 4.1888313) with tilt (-1.7413529 3.7597003e-16 8.5502528e-16) triclinic box = (0.0083649637 0.0072409515 0.0052566228) to (3.4816934 3.0152383 4.1888313) with tilt (-1.7413529 3.7597003e-16 8.5524011e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838534 estimated absolute RMS force accuracy = 1.7218663e-05 estimated relative force accuracy = 1.19577e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0026475269 -13.629148 26203.104 26203.683 30383.978 839.73548 -4.1715776e-10 2.0944676e-09 -13.629148 26203.104 26203.683 30383.978 839.73548 -4.1715776e-10 2.0944676e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18478 ave 18478 max 18478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18478 Ave neighs/atom = 3079.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083670649 0.0072409515 0.0052566228) to (3.482568 3.0152383 4.1888313) with tilt (-1.7413529 3.7597003e-16 8.5524011e-16) triclinic box = (0.0083670649 0.0072427704 0.0052566228) to (3.482568 3.0159957 4.1888313) with tilt (-1.7413529 3.7597003e-16 8.5524011e-16) triclinic box = (0.0083670649 0.0072427704 0.0052579432) to (3.482568 3.0159957 4.1898835) with tilt (-1.7413529 3.7597003e-16 8.5524011e-16) triclinic box = (0.0083670649 0.0072427704 0.0052579432) to (3.482568 3.0159957 4.1898835) with tilt (-1.7417903 3.7597003e-16 8.5524011e-16) triclinic box = (0.0083670649 0.0072427704 0.0052579432) to (3.482568 3.0159957 4.1898835) with tilt (-1.7417903 3.7606447e-16 8.5524011e-16) triclinic box = (0.0083670649 0.0072427704 0.0052579432) to (3.482568 3.0159957 4.1898835) with tilt (-1.7417903 3.7606447e-16 8.5545494e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385084 estimated absolute RMS force accuracy = 1.7216745e-05 estimated relative force accuracy = 1.1956368e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0026265771 -13.629237 24751.983 24753.922 28796.811 840.43414 -2.722705e-10 -1.768501e-10 -13.629237 24751.983 24753.922 28796.811 840.43414 -2.722705e-10 -1.768501e-10 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18428 ave 18428 max 18428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18428 Ave neighs/atom = 3071.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083691662 0.0072427704 0.0052579432) to (3.4834426 3.0159957 4.1898835) with tilt (-1.7417903 3.7606447e-16 8.5545494e-16) triclinic box = (0.0083691662 0.0072445892 0.0052579432) to (3.4834426 3.0167531 4.1898835) with tilt (-1.7417903 3.7606447e-16 8.5545494e-16) triclinic box = (0.0083691662 0.0072445892 0.0052592637) to (3.4834426 3.0167531 4.1909357) with tilt (-1.7417903 3.7606447e-16 8.5545494e-16) triclinic box = (0.0083691662 0.0072445892 0.0052592637) to (3.4834426 3.0167531 4.1909357) with tilt (-1.7422277 3.7606447e-16 8.5545494e-16) triclinic box = (0.0083691662 0.0072445892 0.0052592637) to (3.4834426 3.0167531 4.1909357) with tilt (-1.7422277 3.7615891e-16 8.5545494e-16) triclinic box = (0.0083691662 0.0072445892 0.0052592637) to (3.4834426 3.0167531 4.1909357) with tilt (-1.7422277 3.7615891e-16 8.5566977e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384828 estimated absolute RMS force accuracy = 1.7214829e-05 estimated relative force accuracy = 1.1955037e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.002606255 -13.629334 23304.699 23307.425 27215.214 841.93431 1.0547843e-10 -6.4584712e-10 -13.629334 23304.699 23307.425 27215.214 841.93431 1.0547843e-10 -6.4584712e-10 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083712674 0.0072445892 0.0052592637) to (3.4843171 3.0167531 4.1909357) with tilt (-1.7422277 3.7615891e-16 8.5566977e-16) triclinic box = (0.0083712674 0.0072464081 0.0052592637) to (3.4843171 3.0175105 4.1909357) with tilt (-1.7422277 3.7615891e-16 8.5566977e-16) triclinic box = (0.0083712674 0.0072464081 0.0052605841) to (3.4843171 3.0175105 4.1919879) with tilt (-1.7422277 3.7615891e-16 8.5566977e-16) triclinic box = (0.0083712674 0.0072464081 0.0052605841) to (3.4843171 3.0175105 4.1919879) with tilt (-1.7426651 3.7615891e-16 8.5566977e-16) triclinic box = (0.0083712674 0.0072464081 0.0052605841) to (3.4843171 3.0175105 4.1919879) with tilt (-1.7426651 3.7625335e-16 8.5566977e-16) triclinic box = (0.0083712674 0.0072464081 0.0052605841) to (3.4843171 3.0175105 4.1919879) with tilt (-1.7426651 3.7625335e-16 8.558846e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384572 estimated absolute RMS force accuracy = 1.7212915e-05 estimated relative force accuracy = 1.1953708e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0025753405 -13.629413 21862.417 21864.8 25641.327 841.08291 9.8728534e-10 -1.4436417e-10 -13.629413 21862.417 21864.8 25641.327 841.08291 9.8728534e-10 -1.4436417e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083733686 0.0072464081 0.0052605841) to (3.4851917 3.0175105 4.1919879) with tilt (-1.7426651 3.7625335e-16 8.558846e-16) triclinic box = (0.0083733686 0.007248227 0.0052605841) to (3.4851917 3.0182679 4.1919879) with tilt (-1.7426651 3.7625335e-16 8.558846e-16) triclinic box = (0.0083733686 0.007248227 0.0052619045) to (3.4851917 3.0182679 4.1930401) with tilt (-1.7426651 3.7625335e-16 8.558846e-16) triclinic box = (0.0083733686 0.007248227 0.0052619045) to (3.4851917 3.0182679 4.1930401) with tilt (-1.7431026 3.7625335e-16 8.558846e-16) triclinic box = (0.0083733686 0.007248227 0.0052619045) to (3.4851917 3.0182679 4.1930401) with tilt (-1.7431026 3.763478e-16 8.558846e-16) triclinic box = (0.0083733686 0.007248227 0.0052619045) to (3.4851917 3.0182679 4.1930401) with tilt (-1.7431026 3.763478e-16 8.5609943e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384316 estimated absolute RMS force accuracy = 1.7211003e-05 estimated relative force accuracy = 1.195238e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0025449029 -13.629488 20426.325 20427.102 24069.609 841.34335 9.5722603e-10 4.0584039e-09 -13.629488 20426.325 20427.102 24069.609 841.34335 9.5722603e-10 4.0584039e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083754698 0.007248227 0.0052619045) to (3.4860663 3.0182679 4.1930401) with tilt (-1.7431026 3.763478e-16 8.5609943e-16) triclinic box = (0.0083754698 0.0072500459 0.0052619045) to (3.4860663 3.0190253 4.1930401) with tilt (-1.7431026 3.763478e-16 8.5609943e-16) triclinic box = (0.0083754698 0.0072500459 0.0052632249) to (3.4860663 3.0190253 4.1940923) with tilt (-1.7431026 3.763478e-16 8.5609943e-16) triclinic box = (0.0083754698 0.0072500459 0.0052632249) to (3.4860663 3.0190253 4.1940923) with tilt (-1.74354 3.763478e-16 8.5609943e-16) triclinic box = (0.0083754698 0.0072500459 0.0052632249) to (3.4860663 3.0190253 4.1940923) with tilt (-1.74354 3.7644224e-16 8.5609943e-16) triclinic box = (0.0083754698 0.0072500459 0.0052632249) to (3.4860663 3.0190253 4.1940923) with tilt (-1.74354 3.7644224e-16 8.5631426e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838406 estimated absolute RMS force accuracy = 1.7209093e-05 estimated relative force accuracy = 1.1951054e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0025250215 -13.629559 18992.5 18995.861 22503.474 841.73093 9.3921976e-10 -2.7599213e-10 -13.629559 18992.5 18995.861 22503.474 841.73093 9.3921976e-10 -2.7599213e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083775711 0.0072500459 0.0052632249) to (3.4869409 3.0190253 4.1940923) with tilt (-1.74354 3.7644224e-16 8.5631426e-16) triclinic box = (0.0083775711 0.0072518648 0.0052632249) to (3.4869409 3.0197827 4.1940923) with tilt (-1.74354 3.7644224e-16 8.5631426e-16) triclinic box = (0.0083775711 0.0072518648 0.0052645454) to (3.4869409 3.0197827 4.1951445) with tilt (-1.74354 3.7644224e-16 8.5631426e-16) triclinic box = (0.0083775711 0.0072518648 0.0052645454) to (3.4869409 3.0197827 4.1951445) with tilt (-1.7439774 3.7644224e-16 8.5631426e-16) triclinic box = (0.0083775711 0.0072518648 0.0052645454) to (3.4869409 3.0197827 4.1951445) with tilt (-1.7439774 3.7653668e-16 8.5631426e-16) triclinic box = (0.0083775711 0.0072518648 0.0052645454) to (3.4869409 3.0197827 4.1951445) with tilt (-1.7439774 3.7653668e-16 8.5652909e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383804 estimated absolute RMS force accuracy = 1.7207186e-05 estimated relative force accuracy = 1.1949729e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0025012042 -13.62963 17562.094 17566.21 20944.273 842.37301 -1.17697e-10 -2.4359934e-09 -13.62963 17562.094 17566.21 20944.273 842.37301 -1.17697e-10 -2.4359934e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083796723 0.0072518648 0.0052645454) to (3.4878154 3.0197827 4.1951445) with tilt (-1.7439774 3.7653668e-16 8.5652909e-16) triclinic box = (0.0083796723 0.0072536836 0.0052645454) to (3.4878154 3.0205401 4.1951445) with tilt (-1.7439774 3.7653668e-16 8.5652909e-16) triclinic box = (0.0083796723 0.0072536836 0.0052658658) to (3.4878154 3.0205401 4.1961967) with tilt (-1.7439774 3.7653668e-16 8.5652909e-16) triclinic box = (0.0083796723 0.0072536836 0.0052658658) to (3.4878154 3.0205401 4.1961967) with tilt (-1.7444148 3.7653668e-16 8.5652909e-16) triclinic box = (0.0083796723 0.0072536836 0.0052658658) to (3.4878154 3.0205401 4.1961967) with tilt (-1.7444148 3.7663112e-16 8.5652909e-16) triclinic box = (0.0083796723 0.0072536836 0.0052658658) to (3.4878154 3.0205401 4.1961967) with tilt (-1.7444148 3.7663112e-16 8.5674392e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383548 estimated absolute RMS force accuracy = 1.7205281e-05 estimated relative force accuracy = 1.1948406e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0024715524 -13.629693 16140.159 16140.895 19387.09 842.18907 -6.8115423e-10 -6.5779438e-09 -13.629693 16140.159 16140.895 19387.09 842.18907 -6.8115423e-10 -6.5779438e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083817735 0.0072536836 0.0052658658) to (3.48869 3.0205401 4.1961967) with tilt (-1.7444148 3.7663112e-16 8.5674392e-16) triclinic box = (0.0083817735 0.0072555025 0.0052658658) to (3.48869 3.0212975 4.1961967) with tilt (-1.7444148 3.7663112e-16 8.5674392e-16) triclinic box = (0.0083817735 0.0072555025 0.0052671862) to (3.48869 3.0212975 4.1972489) with tilt (-1.7444148 3.7663112e-16 8.5674392e-16) triclinic box = (0.0083817735 0.0072555025 0.0052671862) to (3.48869 3.0212975 4.1972489) with tilt (-1.7448522 3.7663112e-16 8.5674392e-16) triclinic box = (0.0083817735 0.0072555025 0.0052671862) to (3.48869 3.0212975 4.1972489) with tilt (-1.7448522 3.7672556e-16 8.5674392e-16) triclinic box = (0.0083817735 0.0072555025 0.0052671862) to (3.48869 3.0212975 4.1972489) with tilt (-1.7448522 3.7672556e-16 8.5695875e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383292 estimated absolute RMS force accuracy = 1.7203378e-05 estimated relative force accuracy = 1.1947085e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0024409575 -13.629745 14720.803 14721.242 17836.173 842.28405 1.3263407e-09 2.031659e-09 -13.629745 14720.803 14721.242 17836.173 842.28405 1.3263407e-09 2.031659e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083838747 0.0072555025 0.0052671862) to (3.4895646 3.0212975 4.1972489) with tilt (-1.7448522 3.7672556e-16 8.5695875e-16) triclinic box = (0.0083838747 0.0072573214 0.0052671862) to (3.4895646 3.0220549 4.1972489) with tilt (-1.7448522 3.7672556e-16 8.5695875e-16) triclinic box = (0.0083838747 0.0072573214 0.0052685067) to (3.4895646 3.0220549 4.1983011) with tilt (-1.7448522 3.7672556e-16 8.5695875e-16) triclinic box = (0.0083838747 0.0072573214 0.0052685067) to (3.4895646 3.0220549 4.1983011) with tilt (-1.7452896 3.7672556e-16 8.5695875e-16) triclinic box = (0.0083838747 0.0072573214 0.0052685067) to (3.4895646 3.0220549 4.1983011) with tilt (-1.7452896 3.7682e-16 8.5695875e-16) triclinic box = (0.0083838747 0.0072573214 0.0052685067) to (3.4895646 3.0220549 4.1983011) with tilt (-1.7452896 3.7682e-16 8.5717358e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383037 estimated absolute RMS force accuracy = 1.7201477e-05 estimated relative force accuracy = 1.1945765e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0024220266 -13.629785 13305.361 13308.587 16292.328 842.70803 1.4564653e-09 5.9801835e-10 -13.629785 13305.361 13308.587 16292.328 842.70803 1.4564653e-09 5.9801835e-10 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083859759 0.0072573214 0.0052685067) to (3.4904392 3.0220549 4.1983011) with tilt (-1.7452896 3.7682e-16 8.5717358e-16) triclinic box = (0.0083859759 0.0072591403 0.0052685067) to (3.4904392 3.0228123 4.1983011) with tilt (-1.7452896 3.7682e-16 8.5717358e-16) triclinic box = (0.0083859759 0.0072591403 0.0052698271) to (3.4904392 3.0228123 4.1993533) with tilt (-1.7452896 3.7682e-16 8.5717358e-16) triclinic box = (0.0083859759 0.0072591403 0.0052698271) to (3.4904392 3.0228123 4.1993533) with tilt (-1.745727 3.7682e-16 8.5717358e-16) triclinic box = (0.0083859759 0.0072591403 0.0052698271) to (3.4904392 3.0228123 4.1993533) with tilt (-1.745727 3.7691444e-16 8.5717358e-16) triclinic box = (0.0083859759 0.0072591403 0.0052698271) to (3.4904392 3.0228123 4.1993533) with tilt (-1.745727 3.7691444e-16 8.5738841e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382781 estimated absolute RMS force accuracy = 1.7199579e-05 estimated relative force accuracy = 1.1944446e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0023966286 -13.629857 11891.341 11894.943 14747.703 843.08419 5.1305812e-10 2.5110309e-09 -13.629857 11891.341 11894.943 14747.703 843.08419 5.1305812e-10 2.5110309e-09 Loop time of 3.9e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083880772 0.0072591403 0.0052698271) to (3.4913138 3.0228123 4.1993533) with tilt (-1.745727 3.7691444e-16 8.5738841e-16) triclinic box = (0.0083880772 0.0072609591 0.0052698271) to (3.4913138 3.0235697 4.1993533) with tilt (-1.745727 3.7691444e-16 8.5738841e-16) triclinic box = (0.0083880772 0.0072609591 0.0052711475) to (3.4913138 3.0235697 4.2004055) with tilt (-1.745727 3.7691444e-16 8.5738841e-16) triclinic box = (0.0083880772 0.0072609591 0.0052711475) to (3.4913138 3.0235697 4.2004055) with tilt (-1.7461645 3.7691444e-16 8.5738841e-16) triclinic box = (0.0083880772 0.0072609591 0.0052711475) to (3.4913138 3.0235697 4.2004055) with tilt (-1.7461645 3.7700888e-16 8.5738841e-16) triclinic box = (0.0083880772 0.0072609591 0.0052711475) to (3.4913138 3.0235697 4.2004055) with tilt (-1.7461645 3.7700888e-16 8.5760324e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382526 estimated absolute RMS force accuracy = 1.7197682e-05 estimated relative force accuracy = 1.1943129e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0023675854 -13.629885 10487.455 10488.876 13211.8 842.88254 1.2019991e-09 7.7109338e-10 -13.629885 10487.455 10488.876 13211.8 842.88254 1.2019991e-09 7.7109338e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083901784 0.0072609591 0.0052711475) to (3.4921883 3.0235697 4.2004055) with tilt (-1.7461645 3.7700888e-16 8.5760324e-16) triclinic box = (0.0083901784 0.007262778 0.0052711475) to (3.4921883 3.0243271 4.2004055) with tilt (-1.7461645 3.7700888e-16 8.5760324e-16) triclinic box = (0.0083901784 0.007262778 0.0052724679) to (3.4921883 3.0243271 4.2014577) with tilt (-1.7461645 3.7700888e-16 8.5760324e-16) triclinic box = (0.0083901784 0.007262778 0.0052724679) to (3.4921883 3.0243271 4.2014577) with tilt (-1.7466019 3.7700888e-16 8.5760324e-16) triclinic box = (0.0083901784 0.007262778 0.0052724679) to (3.4921883 3.0243271 4.2014577) with tilt (-1.7466019 3.7710332e-16 8.5760324e-16) triclinic box = (0.0083901784 0.007262778 0.0052724679) to (3.4921883 3.0243271 4.2014577) with tilt (-1.7466019 3.7710332e-16 8.5781807e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838227 estimated absolute RMS force accuracy = 1.7195788e-05 estimated relative force accuracy = 1.1941814e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0023393148 -13.629914 9085.7736 9087.6301 11682.634 844.05255 -2.4926035e-10 -1.1552587e-09 -13.629914 9085.7736 9087.6301 11682.634 844.05255 -2.4926035e-10 -1.1552587e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083922796 0.007262778 0.0052724679) to (3.4930629 3.0243271 4.2014577) with tilt (-1.7466019 3.7710332e-16 8.5781807e-16) triclinic box = (0.0083922796 0.0072645969 0.0052724679) to (3.4930629 3.0250845 4.2014577) with tilt (-1.7466019 3.7710332e-16 8.5781807e-16) triclinic box = (0.0083922796 0.0072645969 0.0052737884) to (3.4930629 3.0250845 4.2025099) with tilt (-1.7466019 3.7710332e-16 8.5781807e-16) triclinic box = (0.0083922796 0.0072645969 0.0052737884) to (3.4930629 3.0250845 4.2025099) with tilt (-1.7470393 3.7710332e-16 8.5781807e-16) triclinic box = (0.0083922796 0.0072645969 0.0052737884) to (3.4930629 3.0250845 4.2025099) with tilt (-1.7470393 3.7719777e-16 8.5781807e-16) triclinic box = (0.0083922796 0.0072645969 0.0052737884) to (3.4930629 3.0250845 4.2025099) with tilt (-1.7470393 3.7719777e-16 8.580329e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382015 estimated absolute RMS force accuracy = 1.7193897e-05 estimated relative force accuracy = 1.19405e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0023209632 -13.629962 7685.5123 7688.3505 10151.858 843.72762 7.3916771e-10 8.5666694e-10 -13.629962 7685.5123 7688.3505 10151.858 843.72762 7.3916771e-10 8.5666694e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083943808 0.0072645969 0.0052737884) to (3.4939375 3.0250845 4.2025099) with tilt (-1.7470393 3.7719777e-16 8.580329e-16) triclinic box = (0.0083943808 0.0072664158 0.0052737884) to (3.4939375 3.025842 4.2025099) with tilt (-1.7470393 3.7719777e-16 8.580329e-16) triclinic box = (0.0083943808 0.0072664158 0.0052751088) to (3.4939375 3.025842 4.2035622) with tilt (-1.7470393 3.7719777e-16 8.580329e-16) triclinic box = (0.0083943808 0.0072664158 0.0052751088) to (3.4939375 3.025842 4.2035622) with tilt (-1.7474767 3.7719777e-16 8.580329e-16) triclinic box = (0.0083943808 0.0072664158 0.0052751088) to (3.4939375 3.025842 4.2035622) with tilt (-1.7474767 3.7729221e-16 8.580329e-16) triclinic box = (0.0083943808 0.0072664158 0.0052751088) to (3.4939375 3.025842 4.2035622) with tilt (-1.7474767 3.7729221e-16 8.5824773e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381759 estimated absolute RMS force accuracy = 1.7192007e-05 estimated relative force accuracy = 1.1939188e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.002294605 -13.629986 6292.0639 6295.8169 8629.3342 844.50678 -2.3193535e-09 -4.9076702e-09 -13.629986 6292.0639 6295.8169 8629.3342 844.50678 -2.3193535e-09 -4.9076702e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083964821 0.0072664158 0.0052751088) to (3.4948121 3.025842 4.2035622) with tilt (-1.7474767 3.7729221e-16 8.5824773e-16) triclinic box = (0.0083964821 0.0072682347 0.0052751088) to (3.4948121 3.0265994 4.2035622) with tilt (-1.7474767 3.7729221e-16 8.5824773e-16) triclinic box = (0.0083964821 0.0072682347 0.0052764292) to (3.4948121 3.0265994 4.2046144) with tilt (-1.7474767 3.7729221e-16 8.5824773e-16) triclinic box = (0.0083964821 0.0072682347 0.0052764292) to (3.4948121 3.0265994 4.2046144) with tilt (-1.7479141 3.7729221e-16 8.5824773e-16) triclinic box = (0.0083964821 0.0072682347 0.0052764292) to (3.4948121 3.0265994 4.2046144) with tilt (-1.7479141 3.7738665e-16 8.5824773e-16) triclinic box = (0.0083964821 0.0072682347 0.0052764292) to (3.4948121 3.0265994 4.2046144) with tilt (-1.7479141 3.7738665e-16 8.5846256e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381504 estimated absolute RMS force accuracy = 1.719012e-05 estimated relative force accuracy = 1.1937877e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0022651521 -13.630002 4904.8667 4905.1912 7116.0813 844.87731 -8.1940441e-11 -2.5015048e-09 -13.630002 4904.8667 4905.1912 7116.0813 844.87731 -8.1940441e-11 -2.5015048e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083985833 0.0072682347 0.0052764292) to (3.4956866 3.0265994 4.2046144) with tilt (-1.7479141 3.7738665e-16 8.5846256e-16) triclinic box = (0.0083985833 0.0072700535 0.0052764292) to (3.4956866 3.0273568 4.2046144) with tilt (-1.7479141 3.7738665e-16 8.5846256e-16) triclinic box = (0.0083985833 0.0072700535 0.0052777497) to (3.4956866 3.0273568 4.2056666) with tilt (-1.7479141 3.7738665e-16 8.5846256e-16) triclinic box = (0.0083985833 0.0072700535 0.0052777497) to (3.4956866 3.0273568 4.2056666) with tilt (-1.7483515 3.7738665e-16 8.5846256e-16) triclinic box = (0.0083985833 0.0072700535 0.0052777497) to (3.4956866 3.0273568 4.2056666) with tilt (-1.7483515 3.7748109e-16 8.5846256e-16) triclinic box = (0.0083985833 0.0072700535 0.0052777497) to (3.4956866 3.0273568 4.2056666) with tilt (-1.7483515 3.7748109e-16 8.5867739e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381249 estimated absolute RMS force accuracy = 1.7188234e-05 estimated relative force accuracy = 1.1936568e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.002240307 -13.630022 3519.6041 3521.5323 5601.3276 844.01564 1.871567e-09 3.1718385e-09 -13.630022 3519.6041 3521.5323 5601.3276 844.01564 1.871567e-09 3.1718385e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084006845 0.0072700535 0.0052777497) to (3.4965612 3.0273568 4.2056666) with tilt (-1.7483515 3.7748109e-16 8.5867739e-16) triclinic box = (0.0084006845 0.0072718724 0.0052777497) to (3.4965612 3.0281142 4.2056666) with tilt (-1.7483515 3.7748109e-16 8.5867739e-16) triclinic box = (0.0084006845 0.0072718724 0.0052790701) to (3.4965612 3.0281142 4.2067188) with tilt (-1.7483515 3.7748109e-16 8.5867739e-16) triclinic box = (0.0084006845 0.0072718724 0.0052790701) to (3.4965612 3.0281142 4.2067188) with tilt (-1.748789 3.7748109e-16 8.5867739e-16) triclinic box = (0.0084006845 0.0072718724 0.0052790701) to (3.4965612 3.0281142 4.2067188) with tilt (-1.748789 3.7757553e-16 8.5867739e-16) triclinic box = (0.0084006845 0.0072718724 0.0052790701) to (3.4965612 3.0281142 4.2067188) with tilt (-1.748789 3.7757553e-16 8.5889222e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380994 estimated absolute RMS force accuracy = 1.7186352e-05 estimated relative force accuracy = 1.1935261e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0022193811 -13.630036 2136.9775 2140.2519 4093.1664 845.64186 4.8237788e-10 1.4931499e-11 -13.630036 2136.9775 2140.2519 4093.1664 845.64186 4.8237788e-10 1.4931499e-11 Loop time of 4e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084027857 0.0072718724 0.0052790701) to (3.4974358 3.0281142 4.2067188) with tilt (-1.748789 3.7757553e-16 8.5889222e-16) triclinic box = (0.0084027857 0.0072736913 0.0052790701) to (3.4974358 3.0288716 4.2067188) with tilt (-1.748789 3.7757553e-16 8.5889222e-16) triclinic box = (0.0084027857 0.0072736913 0.0052803905) to (3.4974358 3.0288716 4.207771) with tilt (-1.748789 3.7757553e-16 8.5889222e-16) triclinic box = (0.0084027857 0.0072736913 0.0052803905) to (3.4974358 3.0288716 4.207771) with tilt (-1.7492264 3.7757553e-16 8.5889222e-16) triclinic box = (0.0084027857 0.0072736913 0.0052803905) to (3.4974358 3.0288716 4.207771) with tilt (-1.7492264 3.7766997e-16 8.5889222e-16) triclinic box = (0.0084027857 0.0072736913 0.0052803905) to (3.4974358 3.0288716 4.207771) with tilt (-1.7492264 3.7766997e-16 8.5910705e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380739 estimated absolute RMS force accuracy = 1.7184471e-05 estimated relative force accuracy = 1.1933955e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.002192724 -13.630041 761.39457 764.52322 2592.0958 845.24502 4.627541e-11 -1.4621626e-09 -13.630041 761.39457 764.52322 2592.0958 845.24502 4.627541e-11 -1.4621626e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084048869 0.0072736913 0.0052803905) to (3.4983104 3.0288716 4.207771) with tilt (-1.7492264 3.7766997e-16 8.5910705e-16) triclinic box = (0.0084048869 0.0072755102 0.0052803905) to (3.4983104 3.029629 4.207771) with tilt (-1.7492264 3.7766997e-16 8.5910705e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7492264 3.7766997e-16 8.5910705e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7766997e-16 8.5910705e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5910705e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380484 estimated absolute RMS force accuracy = 1.7182593e-05 estimated relative force accuracy = 1.193265e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0021630046 -13.630043 -608.82563 -608.32984 1093.7801 845.25817 -9.5307285e-10 1.4011996e-09 -13.630043 -608.82563 -608.32984 1093.7801 845.25817 -9.5307285e-10 1.4011996e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084069882 0.0072755102 0.0052817109) to (3.499185 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0084069882 0.007277329 0.0052817109) to (3.499185 3.0303864 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0084069882 0.007277329 0.0052830314) to (3.499185 3.0303864 4.2098754) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) triclinic box = (0.0084069882 0.007277329 0.0052830314) to (3.499185 3.0303864 4.2098754) with tilt (-1.7501012 3.7776441e-16 8.5932188e-16) triclinic box = (0.0084069882 0.007277329 0.0052830314) to (3.499185 3.0303864 4.2098754) with tilt (-1.7501012 3.7785885e-16 8.5932188e-16) triclinic box = (0.0084069882 0.007277329 0.0052830314) to (3.499185 3.0303864 4.2098754) with tilt (-1.7501012 3.7785885e-16 8.5953672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380229 estimated absolute RMS force accuracy = 1.7180717e-05 estimated relative force accuracy = 1.1931347e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.002140867 -13.630043 -1981.2155 -1977.5935 -401.0765 847.17058 -1.441283e-09 1.3975471e-09 -13.630043 -1981.2155 -1977.5935 -401.0765 847.17058 -1.441283e-09 1.3975471e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18246 ave 18246 max 18246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18246 Ave neighs/atom = 3041 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084090894 0.007277329 0.0052830314) to (3.5000595 3.0303864 4.2098754) with tilt (-1.7501012 3.7785885e-16 8.5953672e-16) triclinic box = (0.0084090894 0.0072791479 0.0052830314) to (3.5000595 3.0311438 4.2098754) with tilt (-1.7501012 3.7785885e-16 8.5953672e-16) triclinic box = (0.0084090894 0.0072791479 0.0052843518) to (3.5000595 3.0311438 4.2109276) with tilt (-1.7501012 3.7785885e-16 8.5953672e-16) triclinic box = (0.0084090894 0.0072791479 0.0052843518) to (3.5000595 3.0311438 4.2109276) with tilt (-1.7505386 3.7785885e-16 8.5953672e-16) triclinic box = (0.0084090894 0.0072791479 0.0052843518) to (3.5000595 3.0311438 4.2109276) with tilt (-1.7505386 3.7795329e-16 8.5953672e-16) triclinic box = (0.0084090894 0.0072791479 0.0052843518) to (3.5000595 3.0311438 4.2109276) with tilt (-1.7505386 3.7795329e-16 8.5975155e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379974 estimated absolute RMS force accuracy = 1.7178843e-05 estimated relative force accuracy = 1.1930046e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.00211997 -13.630029 -3345.9889 -3338.4498 -1889.0975 848.23982 -1.1132698e-09 2.0636126e-10 -13.630029 -3345.9889 -3338.4498 -1889.0975 848.23982 -1.1132698e-09 2.0636126e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18216 ave 18216 max 18216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18216 Ave neighs/atom = 3036 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084111906 0.0072791479 0.0052843518) to (3.5009341 3.0311438 4.2109276) with tilt (-1.7505386 3.7795329e-16 8.5975155e-16) triclinic box = (0.0084111906 0.0072809668 0.0052843518) to (3.5009341 3.0319012 4.2109276) with tilt (-1.7505386 3.7795329e-16 8.5975155e-16) triclinic box = (0.0084111906 0.0072809668 0.0052856722) to (3.5009341 3.0319012 4.2119798) with tilt (-1.7505386 3.7795329e-16 8.5975155e-16) triclinic box = (0.0084111906 0.0072809668 0.0052856722) to (3.5009341 3.0319012 4.2119798) with tilt (-1.750976 3.7795329e-16 8.5975155e-16) triclinic box = (0.0084111906 0.0072809668 0.0052856722) to (3.5009341 3.0319012 4.2119798) with tilt (-1.750976 3.7804774e-16 8.5975155e-16) triclinic box = (0.0084111906 0.0072809668 0.0052856722) to (3.5009341 3.0319012 4.2119798) with tilt (-1.750976 3.7804774e-16 8.5996638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379719 estimated absolute RMS force accuracy = 1.7176971e-05 estimated relative force accuracy = 1.1928746e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0020910564 -13.630024 -4703.4497 -4703.4 -3374.3014 847.53045 3.7279684e-10 -1.2303792e-09 -13.630024 -4703.4497 -4703.4 -3374.3014 847.53045 3.7279684e-10 -1.2303792e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084132918 0.0072809668 0.0052856722) to (3.5018087 3.0319012 4.2119798) with tilt (-1.750976 3.7804774e-16 8.5996638e-16) triclinic box = (0.0084132918 0.0072827857 0.0052856722) to (3.5018087 3.0326586 4.2119798) with tilt (-1.750976 3.7804774e-16 8.5996638e-16) triclinic box = (0.0084132918 0.0072827857 0.0052869926) to (3.5018087 3.0326586 4.213032) with tilt (-1.750976 3.7804774e-16 8.5996638e-16) triclinic box = (0.0084132918 0.0072827857 0.0052869926) to (3.5018087 3.0326586 4.213032) with tilt (-1.7514135 3.7804774e-16 8.5996638e-16) triclinic box = (0.0084132918 0.0072827857 0.0052869926) to (3.5018087 3.0326586 4.213032) with tilt (-1.7514135 3.7814218e-16 8.5996638e-16) triclinic box = (0.0084132918 0.0072827857 0.0052869926) to (3.5018087 3.0326586 4.213032) with tilt (-1.7514135 3.7814218e-16 8.6018121e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379464 estimated absolute RMS force accuracy = 1.7175102e-05 estimated relative force accuracy = 1.1927448e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0020631782 -13.630007 -6058.3306 -6060.0723 -4851.3622 847.40094 -2.1609588e-09 1.7931062e-09 -13.630007 -6058.3306 -6060.0723 -4851.3622 847.40094 -2.1609588e-09 1.7931062e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008415393 0.0072827857 0.0052869926) to (3.5026833 3.0326586 4.213032) with tilt (-1.7514135 3.7814218e-16 8.6018121e-16) triclinic box = (0.008415393 0.0072846045 0.0052869926) to (3.5026833 3.033416 4.213032) with tilt (-1.7514135 3.7814218e-16 8.6018121e-16) triclinic box = (0.008415393 0.0072846045 0.0052883131) to (3.5026833 3.033416 4.2140842) with tilt (-1.7514135 3.7814218e-16 8.6018121e-16) triclinic box = (0.008415393 0.0072846045 0.0052883131) to (3.5026833 3.033416 4.2140842) with tilt (-1.7518509 3.7814218e-16 8.6018121e-16) triclinic box = (0.008415393 0.0072846045 0.0052883131) to (3.5026833 3.033416 4.2140842) with tilt (-1.7518509 3.7823662e-16 8.6018121e-16) triclinic box = (0.008415393 0.0072846045 0.0052883131) to (3.5026833 3.033416 4.2140842) with tilt (-1.7518509 3.7823662e-16 8.6039604e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379209 estimated absolute RMS force accuracy = 1.7173235e-05 estimated relative force accuracy = 1.1926152e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0020419165 -13.629976 -7412.6506 -7409.0233 -6328.0624 847.5248 3.409398e-10 -4.0348267e-10 -13.629976 -7412.6506 -7409.0233 -6328.0624 847.5248 3.409398e-10 -4.0348267e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084174943 0.0072846045 0.0052883131) to (3.5035578 3.033416 4.2140842) with tilt (-1.7518509 3.7823662e-16 8.6039604e-16) triclinic box = (0.0084174943 0.0072864234 0.0052883131) to (3.5035578 3.0341734 4.2140842) with tilt (-1.7518509 3.7823662e-16 8.6039604e-16) triclinic box = (0.0084174943 0.0072864234 0.0052896335) to (3.5035578 3.0341734 4.2151364) with tilt (-1.7518509 3.7823662e-16 8.6039604e-16) triclinic box = (0.0084174943 0.0072864234 0.0052896335) to (3.5035578 3.0341734 4.2151364) with tilt (-1.7522883 3.7823662e-16 8.6039604e-16) triclinic box = (0.0084174943 0.0072864234 0.0052896335) to (3.5035578 3.0341734 4.2151364) with tilt (-1.7522883 3.7833106e-16 8.6039604e-16) triclinic box = (0.0084174943 0.0072864234 0.0052896335) to (3.5035578 3.0341734 4.2151364) with tilt (-1.7522883 3.7833106e-16 8.6061087e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378954 estimated absolute RMS force accuracy = 1.7171371e-05 estimated relative force accuracy = 1.1924857e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0020197656 -13.629959 -8761.4093 -8757.1054 -7799.3931 848.5285 1.4625059e-10 2.0822759e-09 -13.629959 -8761.4093 -8757.1054 -7799.3931 848.5285 1.4625059e-10 2.0822759e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084195955 0.0072864234 0.0052896335) to (3.5044324 3.0341734 4.2151364) with tilt (-1.7522883 3.7833106e-16 8.6061087e-16) triclinic box = (0.0084195955 0.0072882423 0.0052896335) to (3.5044324 3.0349308 4.2151364) with tilt (-1.7522883 3.7833106e-16 8.6061087e-16) triclinic box = (0.0084195955 0.0072882423 0.0052909539) to (3.5044324 3.0349308 4.2161886) with tilt (-1.7522883 3.7833106e-16 8.6061087e-16) triclinic box = (0.0084195955 0.0072882423 0.0052909539) to (3.5044324 3.0349308 4.2161886) with tilt (-1.7527257 3.7833106e-16 8.6061087e-16) triclinic box = (0.0084195955 0.0072882423 0.0052909539) to (3.5044324 3.0349308 4.2161886) with tilt (-1.7527257 3.784255e-16 8.6061087e-16) triclinic box = (0.0084195955 0.0072882423 0.0052909539) to (3.5044324 3.0349308 4.2161886) with tilt (-1.7527257 3.784255e-16 8.608257e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.183787 estimated absolute RMS force accuracy = 1.7169508e-05 estimated relative force accuracy = 1.1923564e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0019907549 -13.62992 -10100.759 -10101.001 -9260.5229 847.68703 1.6152132e-09 2.3796366e-09 -13.62992 -10100.759 -10101.001 -9260.5229 847.68703 1.6152132e-09 2.3796366e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084216967 0.0072882423 0.0052909539) to (3.505307 3.0349308 4.2161886) with tilt (-1.7527257 3.784255e-16 8.608257e-16) triclinic box = (0.0084216967 0.0072900612 0.0052909539) to (3.505307 3.0356883 4.2161886) with tilt (-1.7527257 3.784255e-16 8.608257e-16) triclinic box = (0.0084216967 0.0072900612 0.0052922744) to (3.505307 3.0356883 4.2172408) with tilt (-1.7527257 3.784255e-16 8.608257e-16) triclinic box = (0.0084216967 0.0072900612 0.0052922744) to (3.505307 3.0356883 4.2172408) with tilt (-1.7531631 3.784255e-16 8.608257e-16) triclinic box = (0.0084216967 0.0072900612 0.0052922744) to (3.505307 3.0356883 4.2172408) with tilt (-1.7531631 3.7851994e-16 8.608257e-16) triclinic box = (0.0084216967 0.0072900612 0.0052922744) to (3.505307 3.0356883 4.2172408) with tilt (-1.7531631 3.7851994e-16 8.6104053e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378445 estimated absolute RMS force accuracy = 1.7167648e-05 estimated relative force accuracy = 1.1922272e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0019614219 -13.629888 -11443.171 -11440.907 -10721.741 849.98607 -8.4924273e-11 -2.2800315e-09 -13.629888 -11443.171 -11440.907 -10721.741 849.98607 -8.4924273e-11 -2.2800315e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084237979 0.0072900612 0.0052922744) to (3.5061816 3.0356883 4.2172408) with tilt (-1.7531631 3.7851994e-16 8.6104053e-16) triclinic box = (0.0084237979 0.0072918801 0.0052922744) to (3.5061816 3.0364457 4.2172408) with tilt (-1.7531631 3.7851994e-16 8.6104053e-16) triclinic box = (0.0084237979 0.0072918801 0.0052935948) to (3.5061816 3.0364457 4.218293) with tilt (-1.7531631 3.7851994e-16 8.6104053e-16) triclinic box = (0.0084237979 0.0072918801 0.0052935948) to (3.5061816 3.0364457 4.218293) with tilt (-1.7536005 3.7851994e-16 8.6104053e-16) triclinic box = (0.0084237979 0.0072918801 0.0052935948) to (3.5061816 3.0364457 4.218293) with tilt (-1.7536005 3.7861438e-16 8.6104053e-16) triclinic box = (0.0084237979 0.0072918801 0.0052935948) to (3.5061816 3.0364457 4.218293) with tilt (-1.7536005 3.7861438e-16 8.6125536e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378191 estimated absolute RMS force accuracy = 1.7165791e-05 estimated relative force accuracy = 1.1920982e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0019407391 -13.629851 -12778.939 -12774.113 -12181.393 850.62997 -1.0514732e-09 7.1299229e-10 -13.629851 -12778.939 -12774.113 -12181.393 850.62997 -1.0514732e-09 7.1299229e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18142 ave 18142 max 18142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18142 Ave neighs/atom = 3023.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084258992 0.0072918801 0.0052935948) to (3.5070562 3.0364457 4.218293) with tilt (-1.7536005 3.7861438e-16 8.6125536e-16) triclinic box = (0.0084258992 0.0072936989 0.0052935948) to (3.5070562 3.0372031 4.218293) with tilt (-1.7536005 3.7861438e-16 8.6125536e-16) triclinic box = (0.0084258992 0.0072936989 0.0052949152) to (3.5070562 3.0372031 4.2193452) with tilt (-1.7536005 3.7861438e-16 8.6125536e-16) triclinic box = (0.0084258992 0.0072936989 0.0052949152) to (3.5070562 3.0372031 4.2193452) with tilt (-1.754038 3.7861438e-16 8.6125536e-16) triclinic box = (0.0084258992 0.0072936989 0.0052949152) to (3.5070562 3.0372031 4.2193452) with tilt (-1.754038 3.7870882e-16 8.6125536e-16) triclinic box = (0.0084258992 0.0072936989 0.0052949152) to (3.5070562 3.0372031 4.2193452) with tilt (-1.754038 3.7870882e-16 8.6147019e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377936 estimated absolute RMS force accuracy = 1.7163935e-05 estimated relative force accuracy = 1.1919693e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0019190147 -13.629797 -14106.654 -14103.988 -13628.75 849.08716 -1.5483468e-09 -2.3127789e-09 -13.629797 -14106.654 -14103.988 -13628.75 849.08716 -1.5483468e-09 -2.3127789e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084280004 0.0072936989 0.0052949152) to (3.5079307 3.0372031 4.2193452) with tilt (-1.754038 3.7870882e-16 8.6147019e-16) triclinic box = (0.0084280004 0.0072955178 0.0052949152) to (3.5079307 3.0379605 4.2193452) with tilt (-1.754038 3.7870882e-16 8.6147019e-16) triclinic box = (0.0084280004 0.0072955178 0.0052962356) to (3.5079307 3.0379605 4.2203974) with tilt (-1.754038 3.7870882e-16 8.6147019e-16) triclinic box = (0.0084280004 0.0072955178 0.0052962356) to (3.5079307 3.0379605 4.2203974) with tilt (-1.7544754 3.7870882e-16 8.6147019e-16) triclinic box = (0.0084280004 0.0072955178 0.0052962356) to (3.5079307 3.0379605 4.2203974) with tilt (-1.7544754 3.7880326e-16 8.6147019e-16) triclinic box = (0.0084280004 0.0072955178 0.0052962356) to (3.5079307 3.0379605 4.2203974) with tilt (-1.7544754 3.7880326e-16 8.6168502e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377682 estimated absolute RMS force accuracy = 1.7162082e-05 estimated relative force accuracy = 1.1918407e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0018937983 -13.629748 -15434.089 -15432.498 -15075.044 849.0288 9.1089386e-10 1.6461981e-09 -13.629748 -15434.089 -15432.498 -15075.044 849.0288 9.1089386e-10 1.6461981e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084301016 0.0072955178 0.0052962356) to (3.5088053 3.0379605 4.2203974) with tilt (-1.7544754 3.7880326e-16 8.6168502e-16) triclinic box = (0.0084301016 0.0072973367 0.0052962356) to (3.5088053 3.0387179 4.2203974) with tilt (-1.7544754 3.7880326e-16 8.6168502e-16) triclinic box = (0.0084301016 0.0072973367 0.0052975561) to (3.5088053 3.0387179 4.2214497) with tilt (-1.7544754 3.7880326e-16 8.6168502e-16) triclinic box = (0.0084301016 0.0072973367 0.0052975561) to (3.5088053 3.0387179 4.2214497) with tilt (-1.7549128 3.7880326e-16 8.6168502e-16) triclinic box = (0.0084301016 0.0072973367 0.0052975561) to (3.5088053 3.0387179 4.2214497) with tilt (-1.7549128 3.7889771e-16 8.6168502e-16) triclinic box = (0.0084301016 0.0072973367 0.0052975561) to (3.5088053 3.0387179 4.2214497) with tilt (-1.7549128 3.7889771e-16 8.6189985e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377428 estimated absolute RMS force accuracy = 1.7160232e-05 estimated relative force accuracy = 1.1917121e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0018737604 -13.629702 -16756.462 -16755.579 -16519.365 849.15626 -9.806392e-10 1.7403705e-09 -13.629702 -16756.462 -16755.579 -16519.365 849.15626 -9.806392e-10 1.7403705e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084322028 0.0072973367 0.0052975561) to (3.5096799 3.0387179 4.2214497) with tilt (-1.7549128 3.7889771e-16 8.6189985e-16) triclinic box = (0.0084322028 0.0072991556 0.0052975561) to (3.5096799 3.0394753 4.2214497) with tilt (-1.7549128 3.7889771e-16 8.6189985e-16) triclinic box = (0.0084322028 0.0072991556 0.0052988765) to (3.5096799 3.0394753 4.2225019) with tilt (-1.7549128 3.7889771e-16 8.6189985e-16) triclinic box = (0.0084322028 0.0072991556 0.0052988765) to (3.5096799 3.0394753 4.2225019) with tilt (-1.7553502 3.7889771e-16 8.6189985e-16) triclinic box = (0.0084322028 0.0072991556 0.0052988765) to (3.5096799 3.0394753 4.2225019) with tilt (-1.7553502 3.7899215e-16 8.6189985e-16) triclinic box = (0.0084322028 0.0072991556 0.0052988765) to (3.5096799 3.0394753 4.2225019) with tilt (-1.7553502 3.7899215e-16 8.6211468e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377173 estimated absolute RMS force accuracy = 1.7158383e-05 estimated relative force accuracy = 1.1915838e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0018625256 -13.629628 -18074.483 -18071.463 -17956.083 848.2513 1.4661026e-09 3.4481565e-09 -13.629628 -18074.483 -18071.463 -17956.083 848.2513 1.4661026e-09 3.4481565e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008434304 0.0072991556 0.0052988765) to (3.5105545 3.0394753 4.2225019) with tilt (-1.7553502 3.7899215e-16 8.6211468e-16) triclinic box = (0.008434304 0.0073009744 0.0052988765) to (3.5105545 3.0402327 4.2225019) with tilt (-1.7553502 3.7899215e-16 8.6211468e-16) triclinic box = (0.008434304 0.0073009744 0.0053001969) to (3.5105545 3.0402327 4.2235541) with tilt (-1.7553502 3.7899215e-16 8.6211468e-16) triclinic box = (0.008434304 0.0073009744 0.0053001969) to (3.5105545 3.0402327 4.2235541) with tilt (-1.7557876 3.7899215e-16 8.6211468e-16) triclinic box = (0.008434304 0.0073009744 0.0053001969) to (3.5105545 3.0402327 4.2235541) with tilt (-1.7557876 3.7908659e-16 8.6211468e-16) triclinic box = (0.008434304 0.0073009744 0.0053001969) to (3.5105545 3.0402327 4.2235541) with tilt (-1.7557876 3.7908659e-16 8.6232951e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376919 estimated absolute RMS force accuracy = 1.7156537e-05 estimated relative force accuracy = 1.1914556e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.001842018 -13.62957 -19388.133 -19385.065 -19386.125 848.50783 2.9694631e-10 1.3693266e-10 -13.62957 -19388.133 -19385.065 -19386.125 848.50783 2.9694631e-10 1.3693266e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084364053 0.0073009744 0.0053001969) to (3.511429 3.0402327 4.2235541) with tilt (-1.7557876 3.7908659e-16 8.6232951e-16) triclinic box = (0.0084364053 0.0073027933 0.0053001969) to (3.511429 3.0409901 4.2235541) with tilt (-1.7557876 3.7908659e-16 8.6232951e-16) triclinic box = (0.0084364053 0.0073027933 0.0053015174) to (3.511429 3.0409901 4.2246063) with tilt (-1.7557876 3.7908659e-16 8.6232951e-16) triclinic box = (0.0084364053 0.0073027933 0.0053015174) to (3.511429 3.0409901 4.2246063) with tilt (-1.756225 3.7908659e-16 8.6232951e-16) triclinic box = (0.0084364053 0.0073027933 0.0053015174) to (3.511429 3.0409901 4.2246063) with tilt (-1.756225 3.7918103e-16 8.6232951e-16) triclinic box = (0.0084364053 0.0073027933 0.0053015174) to (3.511429 3.0409901 4.2246063) with tilt (-1.756225 3.7918103e-16 8.6254434e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376665 estimated absolute RMS force accuracy = 1.7154694e-05 estimated relative force accuracy = 1.1913275e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0018223923 -13.629502 -20696.261 -20695.482 -20816.197 849.18505 -1.3738647e-09 -2.274576e-09 -13.629502 -20696.261 -20695.482 -20816.197 849.18505 -1.3738647e-09 -2.274576e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084385065 0.0073027933 0.0053015174) to (3.5123036 3.0409901 4.2246063) with tilt (-1.756225 3.7918103e-16 8.6254434e-16) triclinic box = (0.0084385065 0.0073046122 0.0053015174) to (3.5123036 3.0417475 4.2246063) with tilt (-1.756225 3.7918103e-16 8.6254434e-16) triclinic box = (0.0084385065 0.0073046122 0.0053028378) to (3.5123036 3.0417475 4.2256585) with tilt (-1.756225 3.7918103e-16 8.6254434e-16) triclinic box = (0.0084385065 0.0073046122 0.0053028378) to (3.5123036 3.0417475 4.2256585) with tilt (-1.7566624 3.7918103e-16 8.6254434e-16) triclinic box = (0.0084385065 0.0073046122 0.0053028378) to (3.5123036 3.0417475 4.2256585) with tilt (-1.7566624 3.7927547e-16 8.6254434e-16) triclinic box = (0.0084385065 0.0073046122 0.0053028378) to (3.5123036 3.0417475 4.2256585) with tilt (-1.7566624 3.7927547e-16 8.6275917e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376411 estimated absolute RMS force accuracy = 1.7152853e-05 estimated relative force accuracy = 1.1911997e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0017986428 -13.629425 -22002.243 -22000.008 -22239.543 849.22298 3.0801502e-10 -1.5368066e-12 -13.629425 -22002.243 -22000.008 -22239.543 849.22298 3.0801502e-10 -1.5368066e-12 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18010 ave 18010 max 18010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18010 Ave neighs/atom = 3001.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084406077 0.0073046122 0.0053028378) to (3.5131782 3.0417475 4.2256585) with tilt (-1.7566624 3.7927547e-16 8.6275917e-16) triclinic box = (0.0084406077 0.0073064311 0.0053028378) to (3.5131782 3.0425049 4.2256585) with tilt (-1.7566624 3.7927547e-16 8.6275917e-16) triclinic box = (0.0084406077 0.0073064311 0.0053041582) to (3.5131782 3.0425049 4.2267107) with tilt (-1.7566624 3.7927547e-16 8.6275917e-16) triclinic box = (0.0084406077 0.0073064311 0.0053041582) to (3.5131782 3.0425049 4.2267107) with tilt (-1.7570999 3.7927547e-16 8.6275917e-16) triclinic box = (0.0084406077 0.0073064311 0.0053041582) to (3.5131782 3.0425049 4.2267107) with tilt (-1.7570999 3.7936991e-16 8.6275917e-16) triclinic box = (0.0084406077 0.0073064311 0.0053041582) to (3.5131782 3.0425049 4.2267107) with tilt (-1.7570999 3.7936991e-16 8.62974e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376157 estimated absolute RMS force accuracy = 1.7151014e-05 estimated relative force accuracy = 1.191072e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0017916207 -13.629341 -23303.453 -23298.787 -23657.445 849.223 3.2750569e-10 1.6002725e-09 -13.629341 -23303.453 -23298.787 -23657.445 849.223 3.2750569e-10 1.6002725e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17984 Ave neighs/atom = 2997.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084427089 0.0073064311 0.0053041582) to (3.5140528 3.0425049 4.2267107) with tilt (-1.7570999 3.7936991e-16 8.62974e-16) triclinic box = (0.0084427089 0.00730825 0.0053041582) to (3.5140528 3.0432623 4.2267107) with tilt (-1.7570999 3.7936991e-16 8.62974e-16) triclinic box = (0.0084427089 0.00730825 0.0053054786) to (3.5140528 3.0432623 4.2277629) with tilt (-1.7570999 3.7936991e-16 8.62974e-16) triclinic box = (0.0084427089 0.00730825 0.0053054786) to (3.5140528 3.0432623 4.2277629) with tilt (-1.7575373 3.7936991e-16 8.62974e-16) triclinic box = (0.0084427089 0.00730825 0.0053054786) to (3.5140528 3.0432623 4.2277629) with tilt (-1.7575373 3.7946435e-16 8.62974e-16) triclinic box = (0.0084427089 0.00730825 0.0053054786) to (3.5140528 3.0432623 4.2277629) with tilt (-1.7575373 3.7946435e-16 8.6318883e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375903 estimated absolute RMS force accuracy = 1.7149177e-05 estimated relative force accuracy = 1.1909444e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0017892849 -13.62926 -24598.303 -24597.091 -25067.212 848.70244 -8.6211224e-11 6.4867748e-10 -13.62926 -24598.303 -24597.091 -25067.212 848.70244 -8.6211224e-11 6.4867748e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084448102 0.00730825 0.0053054786) to (3.5149274 3.0432623 4.2277629) with tilt (-1.7575373 3.7946435e-16 8.6318883e-16) triclinic box = (0.0084448102 0.0073100688 0.0053054786) to (3.5149274 3.0440197 4.2277629) with tilt (-1.7575373 3.7946435e-16 8.6318883e-16) triclinic box = (0.0084448102 0.0073100688 0.0053067991) to (3.5149274 3.0440197 4.2288151) with tilt (-1.7575373 3.7946435e-16 8.6318883e-16) triclinic box = (0.0084448102 0.0073100688 0.0053067991) to (3.5149274 3.0440197 4.2288151) with tilt (-1.7579747 3.7946435e-16 8.6318883e-16) triclinic box = (0.0084448102 0.0073100688 0.0053067991) to (3.5149274 3.0440197 4.2288151) with tilt (-1.7579747 3.7955879e-16 8.6318883e-16) triclinic box = (0.0084448102 0.0073100688 0.0053067991) to (3.5149274 3.0440197 4.2288151) with tilt (-1.7579747 3.7955879e-16 8.6340366e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375649 estimated absolute RMS force accuracy = 1.7147343e-05 estimated relative force accuracy = 1.1908171e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0017811718 -13.629173 -25891.194 -25888.99 -26472.628 850.26522 -7.0724753e-10 -1.786949e-09 -13.629173 -25891.194 -25888.99 -26472.628 850.26522 -7.0724753e-10 -1.786949e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084469114 0.0073100688 0.0053067991) to (3.5158019 3.0440197 4.2288151) with tilt (-1.7579747 3.7955879e-16 8.6340366e-16) triclinic box = (0.0084469114 0.0073118877 0.0053067991) to (3.5158019 3.0447771 4.2288151) with tilt (-1.7579747 3.7955879e-16 8.6340366e-16) triclinic box = (0.0084469114 0.0073118877 0.0053081195) to (3.5158019 3.0447771 4.2298673) with tilt (-1.7579747 3.7955879e-16 8.6340366e-16) triclinic box = (0.0084469114 0.0073118877 0.0053081195) to (3.5158019 3.0447771 4.2298673) with tilt (-1.7584121 3.7955879e-16 8.6340366e-16) triclinic box = (0.0084469114 0.0073118877 0.0053081195) to (3.5158019 3.0447771 4.2298673) with tilt (-1.7584121 3.7965323e-16 8.6340366e-16) triclinic box = (0.0084469114 0.0073118877 0.0053081195) to (3.5158019 3.0447771 4.2298673) with tilt (-1.7584121 3.7965323e-16 8.6361849e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375395 estimated absolute RMS force accuracy = 1.7145512e-05 estimated relative force accuracy = 1.1906899e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 149 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0.0017776382 -13.629076 -27179.201 -27176.647 -27877.376 849.98945 -2.6525518e-10 -3.0532264e-11 -13.629076 -27179.201 -27176.647 -27877.376 849.98945 -2.6525518e-10 -3.0532264e-11 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 41.125139297065494759 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0084048869 0.0073118877 0.0053081195) to (3.4983104 3.0447771 4.2298673) with tilt (-1.7584121 3.7965323e-16 8.6361849e-16) triclinic box = (0.0084048869 0.0072755102 0.0053081195) to (3.4983104 3.029629 4.2298673) with tilt (-1.7584121 3.7965323e-16 8.6361849e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7584121 3.7965323e-16 8.6361849e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7965323e-16 8.6361849e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.6361849e-16) triclinic box = (0.0084048869 0.0072755102 0.0052817109) to (3.4983104 3.029629 4.2088232) with tilt (-1.7496638 3.7776441e-16 8.5932188e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380484 estimated absolute RMS force accuracy = 1.7182593e-05 estimated relative force accuracy = 1.193265e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 149 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 149 0 -13.630043 -608.82562 -608.32984 1093.7801 845.25817 -8.7270556e-10 4.1527628e-10 -13.630043 -608.82562 -608.32984 1093.7801 845.25817 -8.7270556e-10 4.1527628e-10 152 0 -13.630044 -579.16139 -578.36126 1038.0773 822.28519 -8.7692382e-10 3.0920044e-09 -13.630044 -579.16139 -578.36126 1038.0773 822.28519 -8.7692382e-10 3.0920044e-09 Loop time of 0.013591 on 1 procs for 3 steps with 6 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 = -13.6300429656295 -13.630044163139 -13.630044163139 Force two-norm initial, final = 0.047042486 0.045040981 Force max component initial, final = 0.030268709 0.02872622 Final line search alpha, max atom move = 2.7196408e-05 7.8125e-07 Iterations, force evaluations = 3 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097085 | 0.0097085 | 0.0097085 | 0.0 | 71.43 Bond | 3.357e-06 | 3.357e-06 | 3.357e-06 | 0.0 | 0.02 Kspace | 1.8484e-05 | 1.8484e-05 | 1.8484e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016784 | 0.0016784 | 0.0016784 | 0.0 | 12.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.237e-06 | 2.237e-06 | 2.237e-06 | 0.0 | 0.02 Other | | 0.00218 | | | 16.04 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380485 estimated absolute RMS force accuracy = 1.7182607e-05 estimated relative force accuracy = 1.193266e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 152 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 152 0.0021286791 -13.630044 -579.16153 -578.36125 1038.0773 822.28519 -9.8701605e-10 -1.3493614e-09 -13.630044 -579.16153 -578.36125 1038.0773 822.28519 -9.8701605e-10 -1.3493614e-09 153 0.0020809668 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 4.5425468e-10 -5.7715478e-09 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 4.5425468e-10 -5.7715478e-09 Loop time of 0.00199086 on 1 procs for 1 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6300441631436 -13.6300441631436 -13.6300417728922 Force two-norm initial, final = 0.0047118326 0.0047013616 Force max component initial, final = 0.0021286791 0.0020809668 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 | 0.0016385 | 0.0016385 | 0.0016385 | 0.0 | 82.30 Bond | 6.51e-07 | 6.51e-07 | 6.51e-07 | 0.0 | 0.03 Kspace | 3.336e-06 | 3.336e-06 | 3.336e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030464 | 0.00030464 | 0.00030464 | 0.0 | 15.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.372e-05 | | | 2.20 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 29 =========================== Changing box ... triclinic box = (0.0083930711 0.0073017766 0.0052160306) to (3.4807886 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0083930711 0.0072652677 0.0052160306) to (3.4807886 3.0144547 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0083930711 0.0072652677 0.0051899504) to (3.4807886 3.0144547 4.1878444) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0083930711 0.0072652677 0.0051899504) to (3.4807886 3.0144547 4.1878444) with tilt (-1.7408183 2.7348437e-16 7.1460123e-16) triclinic box = (0.0083930711 0.0072652677 0.0051899504) to (3.4807886 3.0144547 4.1878444) with tilt (-1.7408183 2.7211695e-16 7.1460123e-16) triclinic box = (0.0083930711 0.0072652677 0.0051899504) to (3.4807886 3.0144547 4.1878444) with tilt (-1.7408183 2.7211695e-16 7.1102822e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385597 estimated absolute RMS force accuracy = 1.7220597e-05 estimated relative force accuracy = 1.1959042e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0024644473 -13.629062 27689.137 27692.003 31911.696 816.12209 -9.0949005e-10 -1.7372404e-09 -13.629062 27689.137 27692.003 31911.696 816.12209 -9.0949005e-10 -1.7372404e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18496 ave 18496 max 18496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18496 Ave neighs/atom = 3082.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083951799 0.0072652677 0.0051899504) to (3.4816632 3.0144547 4.1878444) with tilt (-1.7408183 2.7211695e-16 7.1102822e-16) triclinic box = (0.0083951799 0.0072670931 0.0051899504) to (3.4816632 3.0152121 4.1878444) with tilt (-1.7408183 2.7211695e-16 7.1102822e-16) triclinic box = (0.0083951799 0.0072670931 0.0051912545) to (3.4816632 3.0152121 4.1888966) with tilt (-1.7408183 2.7211695e-16 7.1102822e-16) triclinic box = (0.0083951799 0.0072670931 0.0051912545) to (3.4816632 3.0152121 4.1888966) with tilt (-1.7412557 2.7211695e-16 7.1102822e-16) triclinic box = (0.0083951799 0.0072670931 0.0051912545) to (3.4816632 3.0152121 4.1888966) with tilt (-1.7412557 2.7218532e-16 7.1102822e-16) triclinic box = (0.0083951799 0.0072670931 0.0051912545) to (3.4816632 3.0152121 4.1888966) with tilt (-1.7412557 2.7218532e-16 7.1120687e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385341 estimated absolute RMS force accuracy = 1.7218676e-05 estimated relative force accuracy = 1.1957709e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.002436283 -13.629149 26235.36 26236.089 30322.942 816.00733 6.4980571e-10 1.4716692e-09 -13.629149 26235.36 26236.089 30322.942 816.00733 6.4980571e-10 1.4716692e-09 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18476 ave 18476 max 18476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18476 Ave neighs/atom = 3079.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083972887 0.0072670931 0.0051912545) to (3.4825378 3.0152121 4.1888966) with tilt (-1.7412557 2.7218532e-16 7.1120687e-16) triclinic box = (0.0083972887 0.0072689186 0.0051912545) to (3.4825378 3.0159695 4.1888966) with tilt (-1.7412557 2.7218532e-16 7.1120687e-16) triclinic box = (0.0083972887 0.0072689186 0.0051925585) to (3.4825378 3.0159695 4.1899489) with tilt (-1.7412557 2.7218532e-16 7.1120687e-16) triclinic box = (0.0083972887 0.0072689186 0.0051925585) to (3.4825378 3.0159695 4.1899489) with tilt (-1.741693 2.7218532e-16 7.1120687e-16) triclinic box = (0.0083972887 0.0072689186 0.0051925585) to (3.4825378 3.0159695 4.1899489) with tilt (-1.741693 2.7225369e-16 7.1120687e-16) triclinic box = (0.0083972887 0.0072689186 0.0051925585) to (3.4825378 3.0159695 4.1899489) with tilt (-1.741693 2.7225369e-16 7.1138552e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18385085 estimated absolute RMS force accuracy = 1.7216758e-05 estimated relative force accuracy = 1.1956377e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0024148559 -13.629237 24784.779 24786.253 28736.456 816.73376 8.3702881e-10 4.1251548e-10 -13.629237 24784.779 24786.253 28736.456 816.73376 8.3702881e-10 4.1251548e-10 Loop time of 4.4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18440 ave 18440 max 18440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18440 Ave neighs/atom = 3073.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0083993975 0.0072689186 0.0051925585) to (3.4834123 3.0159695 4.1899489) with tilt (-1.741693 2.7225369e-16 7.1138552e-16) triclinic box = (0.0083993975 0.007270744 0.0051925585) to (3.4834123 3.0167269 4.1899489) with tilt (-1.741693 2.7225369e-16 7.1138552e-16) triclinic box = (0.0083993975 0.007270744 0.0051938625) to (3.4834123 3.0167269 4.1910011) with tilt (-1.741693 2.7225369e-16 7.1138552e-16) triclinic box = (0.0083993975 0.007270744 0.0051938625) to (3.4834123 3.0167269 4.1910011) with tilt (-1.7421304 2.7225369e-16 7.1138552e-16) triclinic box = (0.0083993975 0.007270744 0.0051938625) to (3.4834123 3.0167269 4.1910011) with tilt (-1.7421304 2.7232206e-16 7.1138552e-16) triclinic box = (0.0083993975 0.007270744 0.0051938625) to (3.4834123 3.0167269 4.1910011) with tilt (-1.7421304 2.7232206e-16 7.1156417e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384829 estimated absolute RMS force accuracy = 1.7214842e-05 estimated relative force accuracy = 1.1955046e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0024041892 -13.629333 23336.623 23340.031 27155.397 818.13672 9.3146101e-10 -7.9388971e-10 -13.629333 23336.623 23340.031 27155.397 818.13672 9.3146101e-10 -7.9388971e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 3060.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084015064 0.007270744 0.0051938625) to (3.4842869 3.0167269 4.1910011) with tilt (-1.7421304 2.7232206e-16 7.1156417e-16) triclinic box = (0.0084015064 0.0072725695 0.0051938625) to (3.4842869 3.0174843 4.1910011) with tilt (-1.7421304 2.7232206e-16 7.1156417e-16) triclinic box = (0.0084015064 0.0072725695 0.0051951665) to (3.4842869 3.0174843 4.1920533) with tilt (-1.7421304 2.7232206e-16 7.1156417e-16) triclinic box = (0.0084015064 0.0072725695 0.0051951665) to (3.4842869 3.0174843 4.1920533) with tilt (-1.7425678 2.7232206e-16 7.1156417e-16) triclinic box = (0.0084015064 0.0072725695 0.0051951665) to (3.4842869 3.0174843 4.1920533) with tilt (-1.7425678 2.7239043e-16 7.1156417e-16) triclinic box = (0.0084015064 0.0072725695 0.0051951665) to (3.4842869 3.0174843 4.1920533) with tilt (-1.7425678 2.7239043e-16 7.1174282e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384573 estimated absolute RMS force accuracy = 1.7212928e-05 estimated relative force accuracy = 1.1953717e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0023737635 -13.629414 21894.392 21896.89 25581.078 817.54706 -1.0400299e-09 -3.7945245e-10 -13.629414 21894.392 21896.89 25581.078 817.54706 -1.0400299e-09 -3.7945245e-10 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18354 ave 18354 max 18354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18354 Ave neighs/atom = 3059 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084036152 0.0072725695 0.0051951665) to (3.4851615 3.0174843 4.1920533) with tilt (-1.7425678 2.7239043e-16 7.1174282e-16) triclinic box = (0.0084036152 0.0072743949 0.0051951665) to (3.4851615 3.0182417 4.1920533) with tilt (-1.7425678 2.7239043e-16 7.1174282e-16) triclinic box = (0.0084036152 0.0072743949 0.0051964705) to (3.4851615 3.0182417 4.1931055) with tilt (-1.7425678 2.7239043e-16 7.1174282e-16) triclinic box = (0.0084036152 0.0072743949 0.0051964705) to (3.4851615 3.0182417 4.1931055) with tilt (-1.7430052 2.7239043e-16 7.1174282e-16) triclinic box = (0.0084036152 0.0072743949 0.0051964705) to (3.4851615 3.0182417 4.1931055) with tilt (-1.7430052 2.724588e-16 7.1174282e-16) triclinic box = (0.0084036152 0.0072743949 0.0051964705) to (3.4851615 3.0182417 4.1931055) with tilt (-1.7430052 2.724588e-16 7.1192147e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384317 estimated absolute RMS force accuracy = 1.7211016e-05 estimated relative force accuracy = 1.1952389e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0023554964 -13.629489 20458.223 20458.795 24009.597 817.8506 -1.0619563e-10 -2.2383671e-09 -13.629489 20458.223 20458.795 24009.597 817.8506 -1.0619563e-10 -2.2383671e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18318 ave 18318 max 18318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18318 Ave neighs/atom = 3053 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008405724 0.0072743949 0.0051964705) to (3.486036 3.0182417 4.1931055) with tilt (-1.7430052 2.724588e-16 7.1192147e-16) triclinic box = (0.008405724 0.0072762203 0.0051964705) to (3.486036 3.0189991 4.1931055) with tilt (-1.7430052 2.724588e-16 7.1192147e-16) triclinic box = (0.008405724 0.0072762203 0.0051977745) to (3.486036 3.0189991 4.1941578) with tilt (-1.7430052 2.724588e-16 7.1192147e-16) triclinic box = (0.008405724 0.0072762203 0.0051977745) to (3.486036 3.0189991 4.1941578) with tilt (-1.7434426 2.724588e-16 7.1192147e-16) triclinic box = (0.008405724 0.0072762203 0.0051977745) to (3.486036 3.0189991 4.1941578) with tilt (-1.7434426 2.7252717e-16 7.1192147e-16) triclinic box = (0.008405724 0.0072762203 0.0051977745) to (3.486036 3.0189991 4.1941578) with tilt (-1.7434426 2.7252717e-16 7.1210012e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18384061 estimated absolute RMS force accuracy = 1.7209107e-05 estimated relative force accuracy = 1.1951063e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0023429243 -13.629559 19024.555 19027.273 22444.326 818.68582 1.483059e-10 -2.827628e-09 -13.629559 19024.555 19027.273 22444.326 818.68582 1.483059e-10 -2.827628e-09 Loop time of 3.91e-07 on 1 procs for 0 steps with 6 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.91e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084078328 0.0072762203 0.0051977745) to (3.4869106 3.0189991 4.1941578) with tilt (-1.7434426 2.7252717e-16 7.1210012e-16) triclinic box = (0.0084078328 0.0072780458 0.0051977745) to (3.4869106 3.0197565 4.1941578) with tilt (-1.7434426 2.7252717e-16 7.1210012e-16) triclinic box = (0.0084078328 0.0072780458 0.0051990785) to (3.4869106 3.0197565 4.19521) with tilt (-1.7434426 2.7252717e-16 7.1210012e-16) triclinic box = (0.0084078328 0.0072780458 0.0051990785) to (3.4869106 3.0197565 4.19521) with tilt (-1.74388 2.7252717e-16 7.1210012e-16) triclinic box = (0.0084078328 0.0072780458 0.0051990785) to (3.4869106 3.0197565 4.19521) with tilt (-1.74388 2.7259555e-16 7.1210012e-16) triclinic box = (0.0084078328 0.0072780458 0.0051990785) to (3.4869106 3.0197565 4.19521) with tilt (-1.74388 2.7259555e-16 7.1227878e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383805 estimated absolute RMS force accuracy = 1.7207199e-05 estimated relative force accuracy = 1.1949739e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0023275524 -13.629628 17593.852 17598.309 20885.072 818.84862 7.2870751e-10 2.2265908e-09 -13.629628 17593.852 17598.309 20885.072 818.84862 7.2870751e-10 2.2265908e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084099416 0.0072780458 0.0051990785) to (3.4877852 3.0197565 4.19521) with tilt (-1.74388 2.7259555e-16 7.1227878e-16) triclinic box = (0.0084099416 0.0072798712 0.0051990785) to (3.4877852 3.0205139 4.19521) with tilt (-1.74388 2.7259555e-16 7.1227878e-16) triclinic box = (0.0084099416 0.0072798712 0.0052003825) to (3.4877852 3.0205139 4.1962622) with tilt (-1.74388 2.7259555e-16 7.1227878e-16) triclinic box = (0.0084099416 0.0072798712 0.0052003825) to (3.4877852 3.0205139 4.1962622) with tilt (-1.7443174 2.7259555e-16 7.1227878e-16) triclinic box = (0.0084099416 0.0072798712 0.0052003825) to (3.4877852 3.0205139 4.1962622) with tilt (-1.7443174 2.7266392e-16 7.1227878e-16) triclinic box = (0.0084099416 0.0072798712 0.0052003825) to (3.4877852 3.0205139 4.1962622) with tilt (-1.7443174 2.7266392e-16 7.1245743e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383549 estimated absolute RMS force accuracy = 1.7205294e-05 estimated relative force accuracy = 1.1948416e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.002299618 -13.629695 16171.638 16172.204 19327.689 818.57917 2.996861e-10 1.2999409e-09 -13.629695 16171.638 16172.204 19327.689 818.57917 2.996861e-10 1.2999409e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084120504 0.0072798712 0.0052003825) to (3.4886597 3.0205139 4.1962622) with tilt (-1.7443174 2.7266392e-16 7.1245743e-16) triclinic box = (0.0084120504 0.0072816967 0.0052003825) to (3.4886597 3.0212713 4.1962622) with tilt (-1.7443174 2.7266392e-16 7.1245743e-16) triclinic box = (0.0084120504 0.0072816967 0.0052016865) to (3.4886597 3.0212713 4.1973144) with tilt (-1.7443174 2.7266392e-16 7.1245743e-16) triclinic box = (0.0084120504 0.0072816967 0.0052016865) to (3.4886597 3.0212713 4.1973144) with tilt (-1.7447548 2.7266392e-16 7.1245743e-16) triclinic box = (0.0084120504 0.0072816967 0.0052016865) to (3.4886597 3.0212713 4.1973144) with tilt (-1.7447548 2.7273229e-16 7.1245743e-16) triclinic box = (0.0084120504 0.0072816967 0.0052016865) to (3.4886597 3.0212713 4.1973144) with tilt (-1.7447548 2.7273229e-16 7.1263608e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383294 estimated absolute RMS force accuracy = 1.7203391e-05 estimated relative force accuracy = 1.1947094e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0022806759 -13.629746 14751.85 14753.089 17777.889 819.12762 4.795108e-10 4.2428679e-09 -13.629746 14751.85 14753.089 17777.889 819.12762 4.795108e-10 4.2428679e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084141592 0.0072816967 0.0052016865) to (3.4895343 3.0212713 4.1973144) with tilt (-1.7447548 2.7273229e-16 7.1263608e-16) triclinic box = (0.0084141592 0.0072835221 0.0052016865) to (3.4895343 3.0220287 4.1973144) with tilt (-1.7447548 2.7273229e-16 7.1263608e-16) triclinic box = (0.0084141592 0.0072835221 0.0052029905) to (3.4895343 3.0220287 4.1983666) with tilt (-1.7447548 2.7273229e-16 7.1263608e-16) triclinic box = (0.0084141592 0.0072835221 0.0052029905) to (3.4895343 3.0220287 4.1983666) with tilt (-1.7451922 2.7273229e-16 7.1263608e-16) triclinic box = (0.0084141592 0.0072835221 0.0052029905) to (3.4895343 3.0220287 4.1983666) with tilt (-1.7451922 2.7280066e-16 7.1263608e-16) triclinic box = (0.0084141592 0.0072835221 0.0052029905) to (3.4895343 3.0220287 4.1983666) with tilt (-1.7451922 2.7280066e-16 7.1281473e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18383038 estimated absolute RMS force accuracy = 1.7201491e-05 estimated relative force accuracy = 1.1945774e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0022681375 -13.629784 13336.88 13339.854 16234.319 819.78924 -4.4800014e-10 -4.5575475e-09 -13.629784 13336.88 13339.854 16234.319 819.78924 -4.4800014e-10 -4.5575475e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008416268 0.0072835221 0.0052029905) to (3.4904089 3.0220287 4.1983666) with tilt (-1.7451922 2.7280066e-16 7.1281473e-16) triclinic box = (0.008416268 0.0072853476 0.0052029905) to (3.4904089 3.0227861 4.1983666) with tilt (-1.7451922 2.7280066e-16 7.1281473e-16) triclinic box = (0.008416268 0.0072853476 0.0052042945) to (3.4904089 3.0227861 4.1994189) with tilt (-1.7451922 2.7280066e-16 7.1281473e-16) triclinic box = (0.008416268 0.0072853476 0.0052042945) to (3.4904089 3.0227861 4.1994189) with tilt (-1.7456296 2.7280066e-16 7.1281473e-16) triclinic box = (0.008416268 0.0072853476 0.0052042945) to (3.4904089 3.0227861 4.1994189) with tilt (-1.7456296 2.7286903e-16 7.1281473e-16) triclinic box = (0.008416268 0.0072853476 0.0052042945) to (3.4904089 3.0227861 4.1994189) with tilt (-1.7456296 2.7286903e-16 7.1299338e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382782 estimated absolute RMS force accuracy = 1.7199592e-05 estimated relative force accuracy = 1.1944456e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0022495608 -13.629857 11922.502 11926.036 14689.172 819.80764 -6.7594608e-10 -1.4272529e-09 -13.629857 11922.502 11926.036 14689.172 819.80764 -6.7594608e-10 -1.4272529e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084183769 0.0072853476 0.0052042945) to (3.4912835 3.0227861 4.1994189) with tilt (-1.7456296 2.7286903e-16 7.1299338e-16) triclinic box = (0.0084183769 0.007287173 0.0052042945) to (3.4912835 3.0235435 4.1994189) with tilt (-1.7456296 2.7286903e-16 7.1299338e-16) triclinic box = (0.0084183769 0.007287173 0.0052055985) to (3.4912835 3.0235435 4.2004711) with tilt (-1.7456296 2.7286903e-16 7.1299338e-16) triclinic box = (0.0084183769 0.007287173 0.0052055985) to (3.4912835 3.0235435 4.2004711) with tilt (-1.746067 2.7286903e-16 7.1299338e-16) triclinic box = (0.0084183769 0.007287173 0.0052055985) to (3.4912835 3.0235435 4.2004711) with tilt (-1.746067 2.729374e-16 7.1299338e-16) triclinic box = (0.0084183769 0.007287173 0.0052055985) to (3.4912835 3.0235435 4.2004711) with tilt (-1.746067 2.729374e-16 7.1317203e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382527 estimated absolute RMS force accuracy = 1.7197696e-05 estimated relative force accuracy = 1.1943139e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0022234681 -13.629886 10518.222 10519.621 13154.125 819.61931 -2.240886e-10 1.4826678e-09 -13.629886 10518.222 10519.621 13154.125 819.61931 -2.240886e-10 1.4826678e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084204857 0.007287173 0.0052055985) to (3.492158 3.0235435 4.2004711) with tilt (-1.746067 2.729374e-16 7.1317203e-16) triclinic box = (0.0084204857 0.0072889985 0.0052055985) to (3.492158 3.0243009 4.2004711) with tilt (-1.746067 2.729374e-16 7.1317203e-16) triclinic box = (0.0084204857 0.0072889985 0.0052069025) to (3.492158 3.0243009 4.2015233) with tilt (-1.746067 2.729374e-16 7.1317203e-16) triclinic box = (0.0084204857 0.0072889985 0.0052069025) to (3.492158 3.0243009 4.2015233) with tilt (-1.7465044 2.729374e-16 7.1317203e-16) triclinic box = (0.0084204857 0.0072889985 0.0052069025) to (3.492158 3.0243009 4.2015233) with tilt (-1.7465044 2.7300577e-16 7.1317203e-16) triclinic box = (0.0084204857 0.0072889985 0.0052069025) to (3.492158 3.0243009 4.2015233) with tilt (-1.7465044 2.7300577e-16 7.1335068e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382271 estimated absolute RMS force accuracy = 1.7195802e-05 estimated relative force accuracy = 1.1941824e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0022071064 -13.629915 9116.8602 9118.1135 11625.233 820.46873 -8.3551351e-10 -1.4842162e-09 -13.629915 9116.8602 9118.1135 11625.233 820.46873 -8.3551351e-10 -1.4842162e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084225945 0.0072889985 0.0052069025) to (3.4930326 3.0243009 4.2015233) with tilt (-1.7465044 2.7300577e-16 7.1335068e-16) triclinic box = (0.0084225945 0.0072908239 0.0052069025) to (3.4930326 3.0250583 4.2015233) with tilt (-1.7465044 2.7300577e-16 7.1335068e-16) triclinic box = (0.0084225945 0.0072908239 0.0052082066) to (3.4930326 3.0250583 4.2025755) with tilt (-1.7465044 2.7300577e-16 7.1335068e-16) triclinic box = (0.0084225945 0.0072908239 0.0052082066) to (3.4930326 3.0250583 4.2025755) with tilt (-1.7469417 2.7300577e-16 7.1335068e-16) triclinic box = (0.0084225945 0.0072908239 0.0052082066) to (3.4930326 3.0250583 4.2025755) with tilt (-1.7469417 2.7307414e-16 7.1335068e-16) triclinic box = (0.0084225945 0.0072908239 0.0052082066) to (3.4930326 3.0250583 4.2025755) with tilt (-1.7469417 2.7307414e-16 7.1352933e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18382016 estimated absolute RMS force accuracy = 1.719391e-05 estimated relative force accuracy = 1.194051e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021985214 -13.629962 7715.9759 7718.9079 10093.999 820.48701 1.2574327e-09 -8.9071954e-10 -13.629962 7715.9759 7718.9079 10093.999 820.48701 1.2574327e-09 -8.9071954e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084247033 0.0072908239 0.0052082066) to (3.4939072 3.0250583 4.2025755) with tilt (-1.7469417 2.7307414e-16 7.1352933e-16) triclinic box = (0.0084247033 0.0072926493 0.0052082066) to (3.4939072 3.0258157 4.2025755) with tilt (-1.7469417 2.7307414e-16 7.1352933e-16) triclinic box = (0.0084247033 0.0072926493 0.0052095106) to (3.4939072 3.0258157 4.2036278) with tilt (-1.7469417 2.7307414e-16 7.1352933e-16) triclinic box = (0.0084247033 0.0072926493 0.0052095106) to (3.4939072 3.0258157 4.2036278) with tilt (-1.7473791 2.7307414e-16 7.1352933e-16) triclinic box = (0.0084247033 0.0072926493 0.0052095106) to (3.4939072 3.0258157 4.2036278) with tilt (-1.7473791 2.7314251e-16 7.1352933e-16) triclinic box = (0.0084247033 0.0072926493 0.0052095106) to (3.4939072 3.0258157 4.2036278) with tilt (-1.7473791 2.7314251e-16 7.1370798e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381761 estimated absolute RMS force accuracy = 1.7192021e-05 estimated relative force accuracy = 1.1939198e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021738251 -13.629983 6322.8336 6326.6701 8572.9114 821.20062 1.1688793e-09 7.5398566e-10 -13.629983 6322.8336 6326.6701 8572.9114 821.20062 1.1688793e-09 7.5398566e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084268121 0.0072926493 0.0052095106) to (3.4947817 3.0258157 4.2036278) with tilt (-1.7473791 2.7314251e-16 7.1370798e-16) triclinic box = (0.0084268121 0.0072944748 0.0052095106) to (3.4947817 3.0265731 4.2036278) with tilt (-1.7473791 2.7314251e-16 7.1370798e-16) triclinic box = (0.0084268121 0.0072944748 0.0052108146) to (3.4947817 3.0265731 4.20468) with tilt (-1.7473791 2.7314251e-16 7.1370798e-16) triclinic box = (0.0084268121 0.0072944748 0.0052108146) to (3.4947817 3.0265731 4.20468) with tilt (-1.7478165 2.7314251e-16 7.1370798e-16) triclinic box = (0.0084268121 0.0072944748 0.0052108146) to (3.4947817 3.0265731 4.20468) with tilt (-1.7478165 2.7321089e-16 7.1370798e-16) triclinic box = (0.0084268121 0.0072944748 0.0052108146) to (3.4947817 3.0265731 4.20468) with tilt (-1.7478165 2.7321089e-16 7.1388663e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18381505 estimated absolute RMS force accuracy = 1.7190134e-05 estimated relative force accuracy = 1.1937887e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021555187 -13.630002 4935.1387 4935.6794 7059.4186 821.96482 6.9414769e-10 1.852629e-09 -13.630002 4935.1387 4935.6794 7059.4186 821.96482 6.9414769e-10 1.852629e-09 Loop time of 4.1e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084289209 0.0072944748 0.0052108146) to (3.4956563 3.0265731 4.20468) with tilt (-1.7478165 2.7321089e-16 7.1388663e-16) triclinic box = (0.0084289209 0.0072963002 0.0052108146) to (3.4956563 3.0273305 4.20468) with tilt (-1.7478165 2.7321089e-16 7.1388663e-16) triclinic box = (0.0084289209 0.0072963002 0.0052121186) to (3.4956563 3.0273305 4.2057322) with tilt (-1.7478165 2.7321089e-16 7.1388663e-16) triclinic box = (0.0084289209 0.0072963002 0.0052121186) to (3.4956563 3.0273305 4.2057322) with tilt (-1.7482539 2.7321089e-16 7.1388663e-16) triclinic box = (0.0084289209 0.0072963002 0.0052121186) to (3.4956563 3.0273305 4.2057322) with tilt (-1.7482539 2.7327926e-16 7.1388663e-16) triclinic box = (0.0084289209 0.0072963002 0.0052121186) to (3.4956563 3.0273305 4.2057322) with tilt (-1.7482539 2.7327926e-16 7.1406528e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838125 estimated absolute RMS force accuracy = 1.7188248e-05 estimated relative force accuracy = 1.1936578e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021334324 -13.630023 3549.9458 3551.9773 5544.8494 821.06904 -3.5019162e-10 -4.3029141e-10 -13.630023 3549.9458 3551.9773 5544.8494 821.06904 -3.5019162e-10 -4.3029141e-10 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084310297 0.0072963002 0.0052121186) to (3.4965309 3.0273305 4.2057322) with tilt (-1.7482539 2.7327926e-16 7.1406528e-16) triclinic box = (0.0084310297 0.0072981257 0.0052121186) to (3.4965309 3.0280879 4.2057322) with tilt (-1.7482539 2.7327926e-16 7.1406528e-16) triclinic box = (0.0084310297 0.0072981257 0.0052134226) to (3.4965309 3.0280879 4.2067844) with tilt (-1.7482539 2.7327926e-16 7.1406528e-16) triclinic box = (0.0084310297 0.0072981257 0.0052134226) to (3.4965309 3.0280879 4.2067844) with tilt (-1.7486913 2.7327926e-16 7.1406528e-16) triclinic box = (0.0084310297 0.0072981257 0.0052134226) to (3.4965309 3.0280879 4.2067844) with tilt (-1.7486913 2.7334763e-16 7.1406528e-16) triclinic box = (0.0084310297 0.0072981257 0.0052134226) to (3.4965309 3.0280879 4.2067844) with tilt (-1.7486913 2.7334763e-16 7.1424393e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380995 estimated absolute RMS force accuracy = 1.7186366e-05 estimated relative force accuracy = 1.193527e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0021235402 -13.630035 2167.1257 2170.7533 4036.8426 822.48987 -1.5890757e-10 -1.4981805e-09 -13.630035 2167.1257 2170.7533 4036.8426 822.48987 -1.5890757e-10 -1.4981805e-09 Loop time of 4e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084331385 0.0072981257 0.0052134226) to (3.4974054 3.0280879 4.2067844) with tilt (-1.7486913 2.7334763e-16 7.1424393e-16) triclinic box = (0.0084331385 0.0072999511 0.0052134226) to (3.4974054 3.0288453 4.2067844) with tilt (-1.7486913 2.7334763e-16 7.1424393e-16) triclinic box = (0.0084331385 0.0072999511 0.0052147266) to (3.4974054 3.0288453 4.2078366) with tilt (-1.7486913 2.7334763e-16 7.1424393e-16) triclinic box = (0.0084331385 0.0072999511 0.0052147266) to (3.4974054 3.0288453 4.2078366) with tilt (-1.7491287 2.7334763e-16 7.1424393e-16) triclinic box = (0.0084331385 0.0072999511 0.0052147266) to (3.4974054 3.0288453 4.2078366) with tilt (-1.7491287 2.73416e-16 7.1424393e-16) triclinic box = (0.0084331385 0.0072999511 0.0052147266) to (3.4974054 3.0288453 4.2078366) with tilt (-1.7491287 2.73416e-16 7.1442258e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838074 estimated absolute RMS force accuracy = 1.7184485e-05 estimated relative force accuracy = 1.1933964e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0020986851 -13.630044 790.66754 793.6898 2536.0291 822.32758 1.7714788e-10 -4.8249495e-09 -13.630044 790.66754 793.6898 2536.0291 822.32758 1.7714788e-10 -4.8249495e-09 Loop time of 1.032e-06 on 1 procs for 0 steps with 6 atoms 290.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084352473 0.0072999511 0.0052147266) to (3.49828 3.0288453 4.2078366) with tilt (-1.7491287 2.73416e-16 7.1442258e-16) triclinic box = (0.0084352473 0.0073017766 0.0052147266) to (3.49828 3.0296027 4.2078366) with tilt (-1.7491287 2.73416e-16 7.1442258e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7491287 2.73416e-16 7.1442258e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.73416e-16 7.1442258e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1442258e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380485 estimated absolute RMS force accuracy = 1.7182607e-05 estimated relative force accuracy = 1.193266e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0020809668 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 6.7091572e-10 -5.6900995e-09 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 6.7091572e-10 -5.6900995e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084373562 0.0073017766 0.0052160306) to (3.4991546 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0084373562 0.007303602 0.0052160306) to (3.4991546 3.0303601 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0084373562 0.007303602 0.0052173346) to (3.4991546 3.0303601 4.2099411) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) triclinic box = (0.0084373562 0.007303602 0.0052173346) to (3.4991546 3.0303601 4.2099411) with tilt (-1.7500035 2.7348437e-16 7.1460123e-16) triclinic box = (0.0084373562 0.007303602 0.0052173346) to (3.4991546 3.0303601 4.2099411) with tilt (-1.7500035 2.7355274e-16 7.1460123e-16) triclinic box = (0.0084373562 0.007303602 0.0052173346) to (3.4991546 3.0303601 4.2099411) with tilt (-1.7500035 2.7355274e-16 7.1477988e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1838023 estimated absolute RMS force accuracy = 1.7180731e-05 estimated relative force accuracy = 1.1931357e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0020656728 -13.630046 -1951.7748 -1948.3191 -456.8778 824.21373 -9.1988161e-10 -1.4909905e-09 -13.630046 -1951.7748 -1948.3191 -456.8778 824.21373 -9.1988161e-10 -1.4909905e-09 Loop time of 4.51e-07 on 1 procs for 0 steps with 6 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18246 ave 18246 max 18246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18246 Ave neighs/atom = 3041 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008439465 0.007303602 0.0052173346) to (3.5000292 3.0303601 4.2099411) with tilt (-1.7500035 2.7355274e-16 7.1477988e-16) triclinic box = (0.008439465 0.0073054274 0.0052173346) to (3.5000292 3.0311175 4.2099411) with tilt (-1.7500035 2.7355274e-16 7.1477988e-16) triclinic box = (0.008439465 0.0073054274 0.0052186386) to (3.5000292 3.0311175 4.2109933) with tilt (-1.7500035 2.7355274e-16 7.1477988e-16) triclinic box = (0.008439465 0.0073054274 0.0052186386) to (3.5000292 3.0311175 4.2109933) with tilt (-1.7504409 2.7355274e-16 7.1477988e-16) triclinic box = (0.008439465 0.0073054274 0.0052186386) to (3.5000292 3.0311175 4.2109933) with tilt (-1.7504409 2.7362111e-16 7.1477988e-16) triclinic box = (0.008439465 0.0073054274 0.0052186386) to (3.5000292 3.0311175 4.2109933) with tilt (-1.7504409 2.7362111e-16 7.1495853e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379975 estimated absolute RMS force accuracy = 1.7178857e-05 estimated relative force accuracy = 1.1930056e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0020511003 -13.630029 -3316.1915 -3308.8118 -1944.2353 825.50234 4.7027295e-10 -6.3164424e-10 -13.630029 -3316.1915 -3308.8118 -1944.2353 825.50234 4.7027295e-10 -6.3164424e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18214 ave 18214 max 18214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18214 Ave neighs/atom = 3035.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084415738 0.0073054274 0.0052186386) to (3.5009037 3.0311175 4.2109933) with tilt (-1.7504409 2.7362111e-16 7.1495853e-16) triclinic box = (0.0084415738 0.0073072529 0.0052186386) to (3.5009037 3.0318749 4.2109933) with tilt (-1.7504409 2.7362111e-16 7.1495853e-16) triclinic box = (0.0084415738 0.0073072529 0.0052199426) to (3.5009037 3.0318749 4.2120455) with tilt (-1.7504409 2.7362111e-16 7.1495853e-16) triclinic box = (0.0084415738 0.0073072529 0.0052199426) to (3.5009037 3.0318749 4.2120455) with tilt (-1.7508783 2.7362111e-16 7.1495853e-16) triclinic box = (0.0084415738 0.0073072529 0.0052199426) to (3.5009037 3.0318749 4.2120455) with tilt (-1.7508783 2.7368948e-16 7.1495853e-16) triclinic box = (0.0084415738 0.0073072529 0.0052199426) to (3.5009037 3.0318749 4.2120455) with tilt (-1.7508783 2.7368948e-16 7.1513718e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837972 estimated absolute RMS force accuracy = 1.7176986e-05 estimated relative force accuracy = 1.1928756e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0020219525 -13.630022 -4673.6162 -4673.4569 -3429.0797 825.00002 -2.5040899e-10 -3.205752e-09 -13.630022 -4673.6162 -4673.4569 -3429.0797 825.00002 -2.5040899e-10 -3.205752e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084436826 0.0073072529 0.0052199426) to (3.5017783 3.0318749 4.2120455) with tilt (-1.7508783 2.7368948e-16 7.1513718e-16) triclinic box = (0.0084436826 0.0073090783 0.0052199426) to (3.5017783 3.0326323 4.2120455) with tilt (-1.7508783 2.7368948e-16 7.1513718e-16) triclinic box = (0.0084436826 0.0073090783 0.0052212466) to (3.5017783 3.0326323 4.2130978) with tilt (-1.7508783 2.7368948e-16 7.1513718e-16) triclinic box = (0.0084436826 0.0073090783 0.0052212466) to (3.5017783 3.0326323 4.2130978) with tilt (-1.7513157 2.7368948e-16 7.1513718e-16) triclinic box = (0.0084436826 0.0073090783 0.0052212466) to (3.5017783 3.0326323 4.2130978) with tilt (-1.7513157 2.7375785e-16 7.1513718e-16) triclinic box = (0.0084436826 0.0073090783 0.0052212466) to (3.5017783 3.0326323 4.2130978) with tilt (-1.7513157 2.7375785e-16 7.1531583e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18379465 estimated absolute RMS force accuracy = 1.7175117e-05 estimated relative force accuracy = 1.1927458e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.002007723 -13.630008 -6028.7173 -6031.4068 -4906.1518 824.91575 4.5747119e-10 1.3446238e-09 -13.630008 -6028.7173 -6031.4068 -4906.1518 824.91575 4.5747119e-10 1.3446238e-09 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18206 ave 18206 max 18206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18206 Ave neighs/atom = 3034.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084457914 0.0073090783 0.0052212466) to (3.5026529 3.0326323 4.2130978) with tilt (-1.7513157 2.7375785e-16 7.1531583e-16) triclinic box = (0.0084457914 0.0073109038 0.0052212466) to (3.5026529 3.0333897 4.2130978) with tilt (-1.7513157 2.7375785e-16 7.1531583e-16) triclinic box = (0.0084457914 0.0073109038 0.0052225506) to (3.5026529 3.0333897 4.21415) with tilt (-1.7513157 2.7375785e-16 7.1531583e-16) triclinic box = (0.0084457914 0.0073109038 0.0052225506) to (3.5026529 3.0333897 4.21415) with tilt (-1.7517531 2.7375785e-16 7.1531583e-16) triclinic box = (0.0084457914 0.0073109038 0.0052225506) to (3.5026529 3.0333897 4.21415) with tilt (-1.7517531 2.7382622e-16 7.1531583e-16) triclinic box = (0.0084457914 0.0073109038 0.0052225506) to (3.5026529 3.0333897 4.21415) with tilt (-1.7517531 2.7382622e-16 7.1549448e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837921 estimated absolute RMS force accuracy = 1.717325e-05 estimated relative force accuracy = 1.1926162e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019930371 -13.629977 -7383.5234 -7380.2467 -6382.6083 824.71109 5.0299147e-10 7.3800562e-10 -13.629977 -7383.5234 -7380.2467 -6382.6083 824.71109 5.0299147e-10 7.3800562e-10 Loop time of 4.11e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18196 ave 18196 max 18196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18196 Ave neighs/atom = 3032.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084479002 0.0073109038 0.0052225506) to (3.5035274 3.0333897 4.21415) with tilt (-1.7517531 2.7382622e-16 7.1549448e-16) triclinic box = (0.0084479002 0.0073127292 0.0052225506) to (3.5035274 3.0341471 4.21415) with tilt (-1.7517531 2.7382622e-16 7.1549448e-16) triclinic box = (0.0084479002 0.0073127292 0.0052238546) to (3.5035274 3.0341471 4.2152022) with tilt (-1.7517531 2.7382622e-16 7.1549448e-16) triclinic box = (0.0084479002 0.0073127292 0.0052238546) to (3.5035274 3.0341471 4.2152022) with tilt (-1.7521904 2.7382622e-16 7.1549448e-16) triclinic box = (0.0084479002 0.0073127292 0.0052238546) to (3.5035274 3.0341471 4.2152022) with tilt (-1.7521904 2.738946e-16 7.1549448e-16) triclinic box = (0.0084479002 0.0073127292 0.0052238546) to (3.5035274 3.0341471 4.2152022) with tilt (-1.7521904 2.738946e-16 7.1567313e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378956 estimated absolute RMS force accuracy = 1.7171385e-05 estimated relative force accuracy = 1.1924867e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019755819 -13.629959 -8732.2525 -8728.3833 -7853.5911 825.86593 2.1959653e-09 -8.5124858e-10 -13.629959 -8732.2525 -8728.3833 -7853.5911 825.86593 2.1959653e-09 -8.5124858e-10 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18186 ave 18186 max 18186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18186 Ave neighs/atom = 3031 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008450009 0.0073127292 0.0052238546) to (3.504402 3.0341471 4.2152022) with tilt (-1.7521904 2.738946e-16 7.1567313e-16) triclinic box = (0.008450009 0.0073145547 0.0052238546) to (3.504402 3.0349045 4.2152022) with tilt (-1.7521904 2.738946e-16 7.1567313e-16) triclinic box = (0.008450009 0.0073145547 0.0052251587) to (3.504402 3.0349045 4.2162544) with tilt (-1.7521904 2.738946e-16 7.1567313e-16) triclinic box = (0.008450009 0.0073145547 0.0052251587) to (3.504402 3.0349045 4.2162544) with tilt (-1.7526278 2.738946e-16 7.1567313e-16) triclinic box = (0.008450009 0.0073145547 0.0052251587) to (3.504402 3.0349045 4.2162544) with tilt (-1.7526278 2.7396297e-16 7.1567313e-16) triclinic box = (0.008450009 0.0073145547 0.0052251587) to (3.504402 3.0349045 4.2162544) with tilt (-1.7526278 2.7396297e-16 7.1585178e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378701 estimated absolute RMS force accuracy = 1.7169523e-05 estimated relative force accuracy = 1.1923574e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019542734 -13.629922 -10072.172 -10072.474 -9314.2588 824.99408 8.1507593e-10 -2.9724226e-09 -13.629922 -10072.172 -10072.474 -9314.2588 824.99408 8.1507593e-10 -2.9724226e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18176 ave 18176 max 18176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18176 Ave neighs/atom = 3029.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084521178 0.0073145547 0.0052251587) to (3.5052766 3.0349045 4.2162544) with tilt (-1.7526278 2.7396297e-16 7.1585178e-16) triclinic box = (0.0084521178 0.0073163801 0.0052251587) to (3.5052766 3.0356619 4.2162544) with tilt (-1.7526278 2.7396297e-16 7.1585178e-16) triclinic box = (0.0084521178 0.0073163801 0.0052264627) to (3.5052766 3.0356619 4.2173066) with tilt (-1.7526278 2.7396297e-16 7.1585178e-16) triclinic box = (0.0084521178 0.0073163801 0.0052264627) to (3.5052766 3.0356619 4.2173066) with tilt (-1.7530652 2.7396297e-16 7.1585178e-16) triclinic box = (0.0084521178 0.0073163801 0.0052264627) to (3.5052766 3.0356619 4.2173066) with tilt (-1.7530652 2.7403134e-16 7.1585178e-16) triclinic box = (0.0084521178 0.0073163801 0.0052264627) to (3.5052766 3.0356619 4.2173066) with tilt (-1.7530652 2.7403134e-16 7.1603043e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378446 estimated absolute RMS force accuracy = 1.7167663e-05 estimated relative force accuracy = 1.1922282e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019355808 -13.629889 -11414.358 -11412.397 -10775.505 827.39783 -3.2728975e-10 1.0463705e-09 -13.629889 -11414.358 -11412.397 -10775.505 827.39783 -3.2728975e-10 1.0463705e-09 Loop time of 4.61e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18166 ave 18166 max 18166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18166 Ave neighs/atom = 3027.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084542267 0.0073163801 0.0052264627) to (3.5061511 3.0356619 4.2173066) with tilt (-1.7530652 2.7403134e-16 7.1603043e-16) triclinic box = (0.0084542267 0.0073182056 0.0052264627) to (3.5061511 3.0364193 4.2173066) with tilt (-1.7530652 2.7403134e-16 7.1603043e-16) triclinic box = (0.0084542267 0.0073182056 0.0052277667) to (3.5061511 3.0364193 4.2183589) with tilt (-1.7530652 2.7403134e-16 7.1603043e-16) triclinic box = (0.0084542267 0.0073182056 0.0052277667) to (3.5061511 3.0364193 4.2183589) with tilt (-1.7535026 2.7403134e-16 7.1603043e-16) triclinic box = (0.0084542267 0.0073182056 0.0052277667) to (3.5061511 3.0364193 4.2183589) with tilt (-1.7535026 2.7409971e-16 7.1603043e-16) triclinic box = (0.0084542267 0.0073182056 0.0052277667) to (3.5061511 3.0364193 4.2183589) with tilt (-1.7535026 2.7409971e-16 7.1620908e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18378192 estimated absolute RMS force accuracy = 1.7165806e-05 estimated relative force accuracy = 1.1920992e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019157356 -13.629853 -12750.806 -12745.744 -12235.006 828.17047 -6.6421123e-10 6.2683738e-10 -13.629853 -12750.806 -12745.744 -12235.006 828.17047 -6.6421123e-10 6.2683738e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18142 ave 18142 max 18142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18142 Ave neighs/atom = 3023.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084563355 0.0073182056 0.0052277667) to (3.5070257 3.0364193 4.2183589) with tilt (-1.7535026 2.7409971e-16 7.1620908e-16) triclinic box = (0.0084563355 0.007320031 0.0052277667) to (3.5070257 3.0371767 4.2183589) with tilt (-1.7535026 2.7409971e-16 7.1620908e-16) triclinic box = (0.0084563355 0.007320031 0.0052290707) to (3.5070257 3.0371767 4.2194111) with tilt (-1.7535026 2.7409971e-16 7.1620908e-16) triclinic box = (0.0084563355 0.007320031 0.0052290707) to (3.5070257 3.0371767 4.2194111) with tilt (-1.75394 2.7409971e-16 7.1620908e-16) triclinic box = (0.0084563355 0.007320031 0.0052290707) to (3.5070257 3.0371767 4.2194111) with tilt (-1.75394 2.7416808e-16 7.1620908e-16) triclinic box = (0.0084563355 0.007320031 0.0052290707) to (3.5070257 3.0371767 4.2194111) with tilt (-1.75394 2.7416808e-16 7.1638773e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377937 estimated absolute RMS force accuracy = 1.716395e-05 estimated relative force accuracy = 1.1919704e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0019016145 -13.629795 -14077.918 -14075.422 -13680.972 826.58208 8.0272965e-10 -6.6338498e-10 -13.629795 -14077.918 -14075.422 -13680.972 826.58208 8.0272965e-10 -6.6338498e-10 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18106 ave 18106 max 18106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18106 Ave neighs/atom = 3017.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084584443 0.007320031 0.0052290707) to (3.5079003 3.0371767 4.2194111) with tilt (-1.75394 2.7416808e-16 7.1638773e-16) triclinic box = (0.0084584443 0.0073218564 0.0052290707) to (3.5079003 3.0379341 4.2194111) with tilt (-1.75394 2.7416808e-16 7.1638773e-16) triclinic box = (0.0084584443 0.0073218564 0.0052303747) to (3.5079003 3.0379341 4.2204633) with tilt (-1.75394 2.7416808e-16 7.1638773e-16) triclinic box = (0.0084584443 0.0073218564 0.0052303747) to (3.5079003 3.0379341 4.2204633) with tilt (-1.7543774 2.7416808e-16 7.1638773e-16) triclinic box = (0.0084584443 0.0073218564 0.0052303747) to (3.5079003 3.0379341 4.2204633) with tilt (-1.7543774 2.7423645e-16 7.1638773e-16) triclinic box = (0.0084584443 0.0073218564 0.0052303747) to (3.5079003 3.0379341 4.2204633) with tilt (-1.7543774 2.7423645e-16 7.1656638e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377683 estimated absolute RMS force accuracy = 1.7162097e-05 estimated relative force accuracy = 1.1918417e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0018843109 -13.629748 -15405.887 -15404.034 -15127.898 826.64291 -1.0723007e-09 6.2241232e-10 -13.629748 -15405.887 -15404.034 -15127.898 826.64291 -1.0723007e-09 6.2241232e-10 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18082 ave 18082 max 18082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18082 Ave neighs/atom = 3013.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084605531 0.0073218564 0.0052303747) to (3.5087749 3.0379341 4.2204633) with tilt (-1.7543774 2.7423645e-16 7.1656638e-16) triclinic box = (0.0084605531 0.0073236819 0.0052303747) to (3.5087749 3.0386915 4.2204633) with tilt (-1.7543774 2.7423645e-16 7.1656638e-16) triclinic box = (0.0084605531 0.0073236819 0.0052316787) to (3.5087749 3.0386915 4.2215155) with tilt (-1.7543774 2.7423645e-16 7.1656638e-16) triclinic box = (0.0084605531 0.0073236819 0.0052316787) to (3.5087749 3.0386915 4.2215155) with tilt (-1.7548148 2.7423645e-16 7.1656638e-16) triclinic box = (0.0084605531 0.0073236819 0.0052316787) to (3.5087749 3.0386915 4.2215155) with tilt (-1.7548148 2.7430482e-16 7.1656638e-16) triclinic box = (0.0084605531 0.0073236819 0.0052316787) to (3.5087749 3.0386915 4.2215155) with tilt (-1.7548148 2.7430482e-16 7.1674503e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377429 estimated absolute RMS force accuracy = 1.7160247e-05 estimated relative force accuracy = 1.1917132e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0018638392 -13.629703 -16728.464 -16727.82 -16571.85 826.93558 -3.2463436e-10 7.6826644e-11 -13.629703 -16728.464 -16727.82 -16571.85 826.93558 -3.2463436e-10 7.6826644e-11 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084626619 0.0073236819 0.0052316787) to (3.5096494 3.0386915 4.2215155) with tilt (-1.7548148 2.7430482e-16 7.1674503e-16) triclinic box = (0.0084626619 0.0073255073 0.0052316787) to (3.5096494 3.0394489 4.2215155) with tilt (-1.7548148 2.7430482e-16 7.1674503e-16) triclinic box = (0.0084626619 0.0073255073 0.0052329827) to (3.5096494 3.0394489 4.2225678) with tilt (-1.7548148 2.7430482e-16 7.1674503e-16) triclinic box = (0.0084626619 0.0073255073 0.0052329827) to (3.5096494 3.0394489 4.2225678) with tilt (-1.7552522 2.7430482e-16 7.1674503e-16) triclinic box = (0.0084626619 0.0073255073 0.0052329827) to (3.5096494 3.0394489 4.2225678) with tilt (-1.7552522 2.7437319e-16 7.1674503e-16) triclinic box = (0.0084626619 0.0073255073 0.0052329827) to (3.5096494 3.0394489 4.2225678) with tilt (-1.7552522 2.7437319e-16 7.1692368e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18377174 estimated absolute RMS force accuracy = 1.7158399e-05 estimated relative force accuracy = 1.1915848e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0018473933 -13.629628 -18046.298 -18043.266 -18008.051 826.00963 -1.1846144e-09 2.8859486e-09 -13.629628 -18046.298 -18043.266 -18008.051 826.00963 -1.1846144e-09 2.8859486e-09 Loop time of 4.3e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084647707 0.0073255073 0.0052329827) to (3.510524 3.0394489 4.2225678) with tilt (-1.7552522 2.7437319e-16 7.1692368e-16) triclinic box = (0.0084647707 0.0073273328 0.0052329827) to (3.510524 3.0402063 4.2225678) with tilt (-1.7552522 2.7437319e-16 7.1692368e-16) triclinic box = (0.0084647707 0.0073273328 0.0052342867) to (3.510524 3.0402063 4.22362) with tilt (-1.7552522 2.7437319e-16 7.1692368e-16) triclinic box = (0.0084647707 0.0073273328 0.0052342867) to (3.510524 3.0402063 4.22362) with tilt (-1.7556896 2.7437319e-16 7.1692368e-16) triclinic box = (0.0084647707 0.0073273328 0.0052342867) to (3.510524 3.0402063 4.22362) with tilt (-1.7556896 2.7444156e-16 7.1692368e-16) triclinic box = (0.0084647707 0.0073273328 0.0052342867) to (3.510524 3.0402063 4.22362) with tilt (-1.7556896 2.7444156e-16 7.1710233e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837692 estimated absolute RMS force accuracy = 1.7156553e-05 estimated relative force accuracy = 1.1914566e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0018334822 -13.629567 -19359.871 -19357.134 -19437.778 826.15305 -8.6750483e-10 -4.4377487e-10 -13.629567 -19359.871 -19357.134 -19437.778 826.15305 -8.6750483e-10 -4.4377487e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18074 ave 18074 max 18074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18074 Ave neighs/atom = 3012.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084668795 0.0073273328 0.0052342867) to (3.5113986 3.0402063 4.22362) with tilt (-1.7556896 2.7444156e-16 7.1710233e-16) triclinic box = (0.0084668795 0.0073291582 0.0052342867) to (3.5113986 3.0409637 4.22362) with tilt (-1.7556896 2.7444156e-16 7.1710233e-16) triclinic box = (0.0084668795 0.0073291582 0.0052355907) to (3.5113986 3.0409637 4.2246722) with tilt (-1.7556896 2.7444156e-16 7.1710233e-16) triclinic box = (0.0084668795 0.0073291582 0.0052355907) to (3.5113986 3.0409637 4.2246722) with tilt (-1.756127 2.7444156e-16 7.1710233e-16) triclinic box = (0.0084668795 0.0073291582 0.0052355907) to (3.5113986 3.0409637 4.2246722) with tilt (-1.756127 2.7450994e-16 7.1710233e-16) triclinic box = (0.0084668795 0.0073291582 0.0052355907) to (3.5113986 3.0409637 4.2246722) with tilt (-1.756127 2.7450994e-16 7.1728098e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376666 estimated absolute RMS force accuracy = 1.7154709e-05 estimated relative force accuracy = 1.1913286e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0018186872 -13.629504 -20668.853 -20667.851 -20868.233 826.58742 2.1077114e-09 1.8534648e-09 -13.629504 -20668.853 -20667.851 -20868.233 826.58742 2.1077114e-09 1.8534648e-09 Loop time of 4.2e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18064 ave 18064 max 18064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18064 Ave neighs/atom = 3010.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084689883 0.0073291582 0.0052355907) to (3.5122731 3.0409637 4.2246722) with tilt (-1.756127 2.7450994e-16 7.1728098e-16) triclinic box = (0.0084689883 0.0073309837 0.0052355907) to (3.5122731 3.0417211 4.2246722) with tilt (-1.756127 2.7450994e-16 7.1728098e-16) triclinic box = (0.0084689883 0.0073309837 0.0052368947) to (3.5122731 3.0417211 4.2257244) with tilt (-1.756127 2.7450994e-16 7.1728098e-16) triclinic box = (0.0084689883 0.0073309837 0.0052368947) to (3.5122731 3.0417211 4.2257244) with tilt (-1.7565644 2.7450994e-16 7.1728098e-16) triclinic box = (0.0084689883 0.0073309837 0.0052368947) to (3.5122731 3.0417211 4.2257244) with tilt (-1.7565644 2.7457831e-16 7.1728098e-16) triclinic box = (0.0084689883 0.0073309837 0.0052368947) to (3.5122731 3.0417211 4.2257244) with tilt (-1.7565644 2.7457831e-16 7.1745963e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376412 estimated absolute RMS force accuracy = 1.7152868e-05 estimated relative force accuracy = 1.1912008e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0017921941 -13.629423 -21974.582 -21972.477 -22290.456 827.13522 -5.2496065e-10 2.4034107e-09 -13.629423 -21974.582 -21972.477 -22290.456 827.13522 -5.2496065e-10 2.4034107e-09 Loop time of 4.21e-07 on 1 procs for 0 steps with 6 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18026 ave 18026 max 18026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18026 Ave neighs/atom = 3004.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084710971 0.0073309837 0.0052368947) to (3.5131477 3.0417211 4.2257244) with tilt (-1.7565644 2.7457831e-16 7.1745963e-16) triclinic box = (0.0084710971 0.0073328091 0.0052368947) to (3.5131477 3.0424785 4.2257244) with tilt (-1.7565644 2.7457831e-16 7.1745963e-16) triclinic box = (0.0084710971 0.0073328091 0.0052381987) to (3.5131477 3.0424785 4.2267766) with tilt (-1.7565644 2.7457831e-16 7.1745963e-16) triclinic box = (0.0084710971 0.0073328091 0.0052381987) to (3.5131477 3.0424785 4.2267766) with tilt (-1.7570018 2.7457831e-16 7.1745963e-16) triclinic box = (0.0084710971 0.0073328091 0.0052381987) to (3.5131477 3.0424785 4.2267766) with tilt (-1.7570018 2.7464668e-16 7.1745963e-16) triclinic box = (0.0084710971 0.0073328091 0.0052381987) to (3.5131477 3.0424785 4.2267766) with tilt (-1.7570018 2.7464668e-16 7.1763828e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18376158 estimated absolute RMS force accuracy = 1.7151029e-05 estimated relative force accuracy = 1.1910731e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0017834583 -13.629341 -23275.653 -23271.276 -23708.785 826.82635 -8.9543104e-10 -3.3771481e-10 -13.629341 -23275.653 -23271.276 -23708.785 826.82635 -8.9543104e-10 -3.3771481e-10 Loop time of 4.41e-07 on 1 procs for 0 steps with 6 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17984 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17984 Ave neighs/atom = 2997.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.008473206 0.0073328091 0.0052381987) to (3.5140223 3.0424785 4.2267766) with tilt (-1.7570018 2.7464668e-16 7.1763828e-16) triclinic box = (0.008473206 0.0073346346 0.0052381987) to (3.5140223 3.0432359 4.2267766) with tilt (-1.7570018 2.7464668e-16 7.1763828e-16) triclinic box = (0.008473206 0.0073346346 0.0052395027) to (3.5140223 3.0432359 4.2278289) with tilt (-1.7570018 2.7464668e-16 7.1763828e-16) triclinic box = (0.008473206 0.0073346346 0.0052395027) to (3.5140223 3.0432359 4.2278289) with tilt (-1.7574391 2.7464668e-16 7.1763828e-16) triclinic box = (0.008473206 0.0073346346 0.0052395027) to (3.5140223 3.0432359 4.2278289) with tilt (-1.7574391 2.7471505e-16 7.1763828e-16) triclinic box = (0.008473206 0.0073346346 0.0052395027) to (3.5140223 3.0432359 4.2278289) with tilt (-1.7574391 2.7471505e-16 7.1781693e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375904 estimated absolute RMS force accuracy = 1.7149193e-05 estimated relative force accuracy = 1.1909455e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0017613734 -13.62926 -24571.174 -24569.761 -25117.82 826.51958 -5.5643218e-10 1.9239288e-09 -13.62926 -24571.174 -24569.761 -25117.82 826.51958 -5.5643218e-10 1.9239288e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17922 ave 17922 max 17922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17922 Ave neighs/atom = 2987 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084753148 0.0073346346 0.0052395027) to (3.5148968 3.0432359 4.2278289) with tilt (-1.7574391 2.7471505e-16 7.1781693e-16) triclinic box = (0.0084753148 0.00733646 0.0052395027) to (3.5148968 3.0439933 4.2278289) with tilt (-1.7574391 2.7471505e-16 7.1781693e-16) triclinic box = (0.0084753148 0.00733646 0.0052408067) to (3.5148968 3.0439933 4.2288811) with tilt (-1.7574391 2.7471505e-16 7.1781693e-16) triclinic box = (0.0084753148 0.00733646 0.0052408067) to (3.5148968 3.0439933 4.2288811) with tilt (-1.7578765 2.7471505e-16 7.1781693e-16) triclinic box = (0.0084753148 0.00733646 0.0052408067) to (3.5148968 3.0439933 4.2288811) with tilt (-1.7578765 2.7478342e-16 7.1781693e-16) triclinic box = (0.0084753148 0.00733646 0.0052408067) to (3.5148968 3.0439933 4.2288811) with tilt (-1.7578765 2.7478342e-16 7.1799559e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1837565 estimated absolute RMS force accuracy = 1.7147359e-05 estimated relative force accuracy = 1.1908182e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0017474956 -13.629171 -25863.547 -25861.895 -26523.586 828.08316 -1.6286572e-10 -4.4388722e-09 -13.629171 -25863.547 -25861.895 -26523.586 828.08316 -1.6286572e-10 -4.4388722e-09 Loop time of 4.01e-07 on 1 procs for 0 steps with 6 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: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17906 ave 17906 max 17906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17906 Ave neighs/atom = 2984.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0084774236 0.00733646 0.0052408067) to (3.5157714 3.0439933 4.2288811) with tilt (-1.7578765 2.7478342e-16 7.1799559e-16) triclinic box = (0.0084774236 0.0073382854 0.0052408067) to (3.5157714 3.0447507 4.2288811) with tilt (-1.7578765 2.7478342e-16 7.1799559e-16) triclinic box = (0.0084774236 0.0073382854 0.0052421108) to (3.5157714 3.0447507 4.2299333) with tilt (-1.7578765 2.7478342e-16 7.1799559e-16) triclinic box = (0.0084774236 0.0073382854 0.0052421108) to (3.5157714 3.0447507 4.2299333) with tilt (-1.7583139 2.7478342e-16 7.1799559e-16) triclinic box = (0.0084774236 0.0073382854 0.0052421108) to (3.5157714 3.0447507 4.2299333) with tilt (-1.7583139 2.7485179e-16 7.1799559e-16) triclinic box = (0.0084774236 0.0073382854 0.0052421108) to (3.5157714 3.0447507 4.2299333) with tilt (-1.7583139 2.7485179e-16 7.1817424e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18375396 estimated absolute RMS force accuracy = 1.7145527e-05 estimated relative force accuracy = 1.190691e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 153 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0.0017262981 -13.629075 -27151.905 -27149.531 -27927.4 827.86448 -3.1786531e-10 -1.4394435e-09 -13.629075 -27151.905 -27149.531 -27927.4 827.86448 -3.1786531e-10 -1.4394435e-09 Loop time of 4.31e-07 on 1 procs for 0 steps with 6 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17858 ave 17858 max 17858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17858 Ave neighs/atom = 2976.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 39.614111557497366789 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0084352473 0.0073382854 0.0052421108) to (3.49828 3.0447507 4.2299333) with tilt (-1.7583139 2.7485179e-16 7.1817424e-16) triclinic box = (0.0084352473 0.0073017766 0.0052421108) to (3.49828 3.0296027 4.2299333) with tilt (-1.7583139 2.7485179e-16 7.1817424e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7583139 2.7485179e-16 7.1817424e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.7485179e-16 7.1817424e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1817424e-16) triclinic box = (0.0084352473 0.0073017766 0.0052160306) to (3.49828 3.0296027 4.2088889) with tilt (-1.7495661 2.7348437e-16 7.1460123e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380485 estimated absolute RMS force accuracy = 1.7182607e-05 estimated relative force accuracy = 1.193266e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 153 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 153 0 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 8.1543388e-11 -5.3241707e-09 -13.630042 -578.64934 -578.45704 1038.2641 822.25691 8.1543388e-11 -5.3241707e-09 158 0 -13.630048 -278.04609 -277.24481 491.96578 549.62593 8.1184099e-10 2.7981245e-09 -13.630048 -278.04609 -277.24481 491.96578 549.62593 8.1184099e-10 2.7981245e-09 Loop time of 0.0111756 on 1 procs for 5 steps with 6 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6300417729116 -13.6300483660213 -13.6300483660213 Force two-norm initial, final = 0.045039761 0.024735911 Force max component initial, final = 0.028732286 0.017565358 Final line search alpha, max atom move = 8.8953495e-05 1.5625e-06 Iterations, force evaluations = 5 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0080083 | 0.0080083 | 0.0080083 | 0.0 | 71.66 Bond | 2.856e-06 | 2.856e-06 | 2.856e-06 | 0.0 | 0.03 Kspace | 1.5159e-05 | 1.5159e-05 | 1.5159e-05 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013884 | 0.0013884 | 0.0013884 | 0.0 | 12.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.881e-06 | 1.881e-06 | 1.881e-06 | 0.0 | 0.02 Other | | 0.001759 | | | 15.74 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18266 ave 18266 max 18266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18266 Ave neighs/atom = 3044.3333 Ave special neighs/atom = 0.66666667 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) = 0.18380498 estimated absolute RMS force accuracy = 1.7182756e-05 estimated relative force accuracy = 1.1932763e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 158 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) = 9.375 | 9.375 | 9.375 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 158 0.0024361182 -13.630048 -278.04611 -277.24467 491.96583 549.62593 -1.1863634e-09 -2.5249497e-09 -13.630048 -278.04611 -277.24467 491.96583 549.62593 -1.1863634e-09 -2.5249497e-09 159 0.0023771472 -13.630048 -277.94052 -277.33844 491.79484 549.49877 -2.1598102e-09 4.014884e-09 -13.630048 -277.94052 -277.33844 491.79484 549.49877 -2.1598102e-09 4.014884e-09 Loop time of 0.0019809 on 1 procs for 1 steps with 6 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 = -13.6300483659858 -13.6300483659858 -13.6300481345218 Force two-norm initial, final = 0.0037484319 0.0036452177 Force max component initial, final = 0.0024361182 0.0023771472 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 | 0.0016386 | 0.0016386 | 0.0016386 | 0.0 | 82.72 Bond | 6.42e-07 | 6.42e-07 | 6.42e-07 | 0.0 | 0.03 Kspace | 3.346e-06 | 3.346e-06 | 3.346e-06 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029553 | 0.00029553 | 0.00029553 | 0.0 | 14.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.273e-05 | | | 2.16 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14844 ave 14844 max 14844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18258 ave 18258 max 18258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18258 Ave neighs/atom = 3043 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (3.4892380967666, 0.0, 0.0) Angstrom Relaxed b = (-1.74846174460532, 3.02177604684245, 0.0) Angstrom Relaxed c = (-2.15221654152754e-16, 1.1571331441839e-16, 4.20497520657212) Angstrom Energy per atom = -13.6300481345218 eV/atom ====================================== 3.4892380967666 3.02177604684245 4.20497520657212 -1.74846174460532 -2.15221654152754e-16 1.1571331441839e-16 -13.6300481345218 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18380498 estimated absolute RMS force accuracy = 1.7182756e-05 estimated relative force accuracy = 1.1932763e-06 KSpace vectors: actual max1d max3d = 3 1 13 kxmax kymax kzmax = 1 1 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:02 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