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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1153807964 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_267721408934_006#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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6241 3712.6241 1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47442 303.47442 23390.568 23390.568 -2108.0672 -2108.0672 Loop time of 7.15212 on 1 procs for 1000 steps with 2000 atoms Performance: 12.080 ns/day, 1.987 hours/ns, 139.819 timesteps/s, 279.637 katom-step/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0351 | 7.0351 | 7.0351 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 0.34 Output | 5.6699e-05 | 5.6699e-05 | 5.6699e-05 | 0.0 | 0.00 Modify | 0.081861 | 0.081861 | 0.081861 | 0.0 | 1.14 Other | | 0.01062 | | | 0.15 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 = 312.761087129041, Press = -48.4646643319803 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47442 303.47442 23390.568 23390.568 -2108.0672 -2108.0672 2000 -8077.4638 -8077.4638 -8158.4772 -8158.4772 313.53023 313.53023 23330.938 23330.938 3110.708 3110.708 Loop time of 6.95339 on 1 procs for 1000 steps with 2000 atoms Performance: 12.426 ns/day, 1.931 hours/ns, 143.815 timesteps/s, 287.630 katom-step/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8406 | 6.8406 | 6.8406 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024892 | 0.024892 | 0.024892 | 0.0 | 0.36 Output | 4.6529e-05 | 4.6529e-05 | 4.6529e-05 | 0.0 | 0.00 Modify | 0.077744 | 0.077744 | 0.077744 | 0.0 | 1.12 Other | | 0.01006 | | | 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: 332704 ave 332704 max 332704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332704 Ave neighs/atom = 166.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120286475908, Press = 13.114489364501 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -8077.4638 -8077.4638 -8158.4772 -8158.4772 313.53023 313.53023 23330.938 23330.938 3110.708 3110.708 3000 -8077.0827 -8077.0827 -8156.7799 -8156.7799 308.43632 308.43632 23384.634 23384.634 -1423.1189 -1423.1189 Loop time of 6.80065 on 1 procs for 1000 steps with 2000 atoms Performance: 12.705 ns/day, 1.889 hours/ns, 147.045 timesteps/s, 294.090 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6926 | 6.6926 | 6.6926 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023761 | 0.023761 | 0.023761 | 0.0 | 0.35 Output | 3.8238e-05 | 3.8238e-05 | 3.8238e-05 | 0.0 | 0.00 Modify | 0.075412 | 0.075412 | 0.075412 | 0.0 | 1.11 Other | | 0.008855 | | | 0.13 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: 333298 ave 333298 max 333298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333298 Ave neighs/atom = 166.649 Neighbor list builds = 0 Dangerous builds = 0 23373.0469451618 LAMMPS calculation completed