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 Lattice spacing in x,y,z = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0 0 0) to (31.435003 31.435003 31.435003) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.435003 31.435003 31.435003) create_atoms CPU = 0.000 seconds Initial system volume: 31062.7936380339 Angstroms^3 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/MO_534363225491_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13322.015 -13322.015 -13387.426 -13387.426 253.15 253.15 31062.794 31062.794 2249.2 2249.2 1000 -13257.151 -13257.151 -13320.478 -13320.478 245.08304 245.08304 31179.849 31179.849 912.08455 912.08455 Loop time of 8.53026 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.370 hours/ns, 117.230 timesteps/s, 234.459 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4134 | 8.4134 | 8.4134 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031273 | 0.031273 | 0.031273 | 0.0 | 0.37 Output | 9.3095e-05 | 9.3095e-05 | 9.3095e-05 | 0.0 | 0.00 Modify | 0.076827 | 0.076827 | 0.076827 | 0.0 | 0.90 Other | | 0.008695 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.246842674829, Press = -14.4940125206876 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13257.151 -13257.151 -13320.478 -13320.478 245.08304 245.08304 31179.849 31179.849 912.08455 912.08455 2000 -13258.524 -13258.524 -13323.919 -13323.919 253.08436 253.08436 31214.36 31214.36 -1898.5024 -1898.5024 Loop time of 6.70048 on 1 procs for 1000 steps with 2000 atoms Performance: 12.895 ns/day, 1.861 hours/ns, 149.243 timesteps/s, 298.486 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6096 | 6.6096 | 6.6096 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 0.35 Output | 3.5977e-05 | 3.5977e-05 | 3.5977e-05 | 0.0 | 0.00 Modify | 0.060299 | 0.060299 | 0.060299 | 0.0 | 0.90 Other | | 0.006979 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 546584 ave 546584 max 546584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546584 Ave neighs/atom = 273.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924522906828, Press = -9.92101487205623 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13258.524 -13258.524 -13323.919 -13323.919 253.08436 253.08436 31214.36 31214.36 -1898.5024 -1898.5024 3000 -13276.781 -13276.781 -13344.684 -13344.684 262.79429 262.79429 31218.565 31218.565 -780.55146 -780.55146 Loop time of 6.83229 on 1 procs for 1000 steps with 2000 atoms Performance: 12.646 ns/day, 1.898 hours/ns, 146.364 timesteps/s, 292.727 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7244 | 6.7244 | 6.7244 | 0.0 | 98.42 Neigh | 0.015582 | 0.015582 | 0.015582 | 0.0 | 0.23 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 0.35 Output | 4.1438e-05 | 4.1438e-05 | 4.1438e-05 | 0.0 | 0.00 Modify | 0.061292 | 0.061292 | 0.061292 | 0.0 | 0.90 Other | | 0.00689 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6920 ave 6920 max 6920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548984 ave 548984 max 548984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548984 Ave neighs/atom = 274.492 Neighbor list builds = 1 Dangerous builds = 0 31194.3831646681 LAMMPS calculation completed 045922 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13244.36 -13244.36 -13323.556 -13323.556 306.49676 306.49676 31211.524 31211.524 2192.7692 2192.7692 4000 -13254.183 -13254.183 -13335.272 -13335.272 313.82229 313.82229 31295.439 31295.439 -3686.6556 -3686.6556 Loop time of 7.46475 on 1 procs for 1000 steps with 2000 atoms Performance: 11.574 ns/day, 2.074 hours/ns, 133.963 timesteps/s, 267.926 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3523 | 7.3523 | 7.3523 | 0.0 | 98.49 Neigh | 0.012411 | 0.012411 | 0.012411 | 0.0 | 0.17 Comm | 0.025677 | 0.025677 | 0.025677 | 0.0 | 0.34 Output | 3.736e-05 | 3.736e-05 | 3.736e-05 | 0.0 | 0.00 Modify | 0.067107 | 0.067107 | 0.067107 | 0.0 | 0.90 Other | | 0.00719 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6803 ave 6803 max 6803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550976 ave 550976 max 550976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550976 Ave neighs/atom = 275.488 Neighbor list builds = 1 Dangerous builds = 0 31232.8703722355 LAMMPS calculation completed d