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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0 0 0) to (31.409628 31.409628 31.409628) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.409628 31.409628 31.409628) create_atoms CPU = 0.000 seconds Initial system volume: 30987.6314776899 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_666830945336_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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 6 6 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13426.69 -13426.69 -13507.605 -13507.605 313.15 313.15 30987.631 30987.631 2789.1127 2789.1127 1000 -13345.668 -13345.668 -13424.188 -13424.188 303.87913 303.87913 31191.112 31191.112 -3191.8877 -3191.8877 Loop time of 11.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 7.370 ns/day, 3.256 hours/ns, 85.300 timesteps/s, 170.599 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.615 | 11.615 | 11.615 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.28 Output | 9.0861e-05 | 9.0861e-05 | 9.0861e-05 | 0.0 | 0.00 Modify | 0.065985 | 0.065985 | 0.065985 | 0.0 | 0.56 Other | | 0.009165 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.036111941578, Press = 30.0718520351105 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 6 6 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13345.668 -13345.668 -13424.188 -13424.188 303.87913 303.87913 31191.112 31191.112 -3191.8877 -3191.8877 2000 -13346.683 -13346.683 -13426.676 -13426.676 309.57933 309.57933 31128.113 31128.113 2786.5576 2786.5576 Loop time of 12.3336 on 1 procs for 1000 steps with 2000 atoms Performance: 7.005 ns/day, 3.426 hours/ns, 81.080 timesteps/s, 162.159 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042501 | 0.042501 | 0.042501 | 0.0 | 0.34 Output | 6.0754e-05 | 6.0754e-05 | 6.0754e-05 | 0.0 | 0.00 Modify | 0.080603 | 0.080603 | 0.080603 | 0.0 | 0.65 Other | | 0.01824 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 813256 ave 813256 max 813256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813256 Ave neighs/atom = 406.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.565002377606, Press = 16.6061618247262 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 6 6 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13346.683 -13346.683 -13426.676 -13426.676 309.57933 309.57933 31128.113 31128.113 2786.5576 2786.5576 3000 -13353.689 -13353.689 -13436.94 -13436.94 322.18747 322.18747 31192.06 31192.06 -2519.0035 -2519.0035 Loop time of 12.3024 on 1 procs for 1000 steps with 2000 atoms Performance: 7.023 ns/day, 3.417 hours/ns, 81.285 timesteps/s, 162.570 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.187 | 12.187 | 12.187 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034457 | 0.034457 | 0.034457 | 0.0 | 0.28 Output | 0.00020002 | 0.00020002 | 0.00020002 | 0.0 | 0.00 Modify | 0.070736 | 0.070736 | 0.070736 | 0.0 | 0.57 Other | | 0.01039 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 814736 ave 814736 max 814736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814736 Ave neighs/atom = 407.368 Neighbor list builds = 0 Dangerous builds = 0 31157.3694788802 LAMMPS calculation completed 458497789 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 6 6 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) = 6.663 | 6.663 | 6.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13369.627 -13369.627 -13446.34 -13446.34 296.88833 296.88833 31110.283 31110.283 4374.6874 4374.6874 4000 -13378.708 -13378.708 -13455.122 -13455.122 295.72983 295.72983 31211.2 31211.2 -1885.7764 -1885.7764 Loop time of 10.7159 on 1 procs for 1000 steps with 2000 atoms Performance: 8.063 ns/day, 2.977 hours/ns, 93.320 timesteps/s, 186.639 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 | 10.584 | 10.584 | 10.584 | 0.0 | 98.77 Neigh | 0.036346 | 0.036346 | 0.036346 | 0.0 | 0.34 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 0.26 Output | 3.7299e-05 | 3.7299e-05 | 3.7299e-05 | 0.0 | 0.00 Modify | 0.060041 | 0.060041 | 0.060041 | 0.0 | 0.56 Other | | 0.007574 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8444 ave 8444 max 8444 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: 817944 ave 817944 max 817944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817944 Ave neighs/atom = 408.972 Neighbor list builds = 2 Dangerous builds = 0 31156.967651782 LAMMPS calculation completed