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 = 2.8781545 2.8781545 2.8781545 Created orthogonal box = (0 0 0) to (28.781545 28.781545 28.781545) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.781545 28.781545 28.781545) create_atoms CPU = 0.000 seconds Initial system volume: 23841.9783966701 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_922363340570_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 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.2621 -8029.2621 -8094.6738 -8094.6738 253.15 253.15 23841.978 23841.978 2930.4629 2930.4629 1000 -7955.2172 -7955.2172 -8019.4823 -8019.4823 248.71235 248.71235 24447.938 24447.938 -979.9338 -979.9338 Loop time of 5.26693 on 1 procs for 1000 steps with 2000 atoms Performance: 16.404 ns/day, 1.463 hours/ns, 189.864 timesteps/s, 379.728 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1723 | 5.1723 | 5.1723 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.38 Output | 0.00010274 | 0.00010274 | 0.00010274 | 0.0 | 0.00 Modify | 0.067222 | 0.067222 | 0.067222 | 0.0 | 1.28 Other | | 0.007238 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.728662330602, Press = -80.6366067029684 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7955.2172 -7955.2172 -8019.4823 -8019.4823 248.71235 248.71235 24447.938 24447.938 -979.9338 -979.9338 2000 -7956.9474 -7956.9474 -8021.8309 -8021.8309 251.10582 251.10582 24449.457 24449.457 -2770.4128 -2770.4128 Loop time of 5.99823 on 1 procs for 1000 steps with 2000 atoms Performance: 14.404 ns/day, 1.666 hours/ns, 166.716 timesteps/s, 333.432 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9014 | 5.9014 | 5.9014 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020102 | 0.020102 | 0.020102 | 0.0 | 0.34 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.069629 | 0.069629 | 0.069629 | 0.0 | 1.16 Other | | 0.00707 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336286 ave 336286 max 336286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336286 Ave neighs/atom = 168.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.612406455938, Press = -17.8907958659857 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7956.9474 -7956.9474 -8021.8309 -8021.8309 251.10582 251.10582 24449.457 24449.457 -2770.4128 -2770.4128 3000 -7957.3355 -7957.3355 -8024.0964 -8024.0964 258.3717 258.3717 24396.84 24396.84 828.25567 828.25567 Loop time of 6.34831 on 1 procs for 1000 steps with 2000 atoms Performance: 13.610 ns/day, 1.763 hours/ns, 157.522 timesteps/s, 315.044 katom-step/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.253 | 6.253 | 6.253 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 0.32 Output | 5.6246e-05 | 5.6246e-05 | 5.6246e-05 | 0.0 | 0.00 Modify | 0.068249 | 0.068249 | 0.068249 | 0.0 | 1.08 Other | | 0.006681 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336196 ave 336196 max 336196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336196 Ave neighs/atom = 168.098 Neighbor list builds = 0 Dangerous builds = 0 24407.6192288615 LAMMPS calculation completed 2776067044 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7937.2008 -7937.2008 -8013.2121 -8013.2121 294.17172 294.17172 24474.08 24474.08 -1063.738 -1063.738 4000 -7934.0421 -7934.0421 -8012.4786 -8012.4786 303.55733 303.55733 24484.555 24484.555 -904.39017 -904.39017 Loop time of 6.62383 on 1 procs for 1000 steps with 2000 atoms Performance: 13.044 ns/day, 1.840 hours/ns, 150.970 timesteps/s, 301.940 katom-step/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5316 | 6.5316 | 6.5316 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01976 | 0.01976 | 0.01976 | 0.0 | 0.30 Output | 3.7611e-05 | 3.7611e-05 | 3.7611e-05 | 0.0 | 0.00 Modify | 0.065976 | 0.065976 | 0.065976 | 0.0 | 1.00 Other | | 0.006407 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336270 ave 336270 max 336270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336270 Ave neighs/atom = 168.135 Neighbor list builds = 0 Dangerous builds = 0 24470.894540853 LAMMPS calculation completed