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 = 3.5577529 3.5577529 3.5577529 Created orthogonal box = (0 0 0) to (35.577529 35.577529 35.577529) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.577529 35.577529 35.577529) create_atoms CPU = 0.001 seconds Initial system volume: 45032.6330876461 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_500121566391_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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58282.626 -58282.626 -58585.729 -58585.729 293.15 293.15 45032.633 45032.633 7189.1539 7189.1539 1000 -57973.613 -57973.613 -58265.698 -58265.698 282.49398 282.49398 45184.637 45184.637 1332.0219 1332.0219 Loop time of 46.9249 on 1 procs for 1000 steps with 8000 atoms Performance: 1.841 ns/day, 13.035 hours/ns, 21.311 timesteps/s, 170.485 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 | 46.612 | 46.612 | 46.612 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035671 | 0.035671 | 0.035671 | 0.0 | 0.08 Output | 0.00017682 | 0.00017682 | 0.00017682 | 0.0 | 0.00 Modify | 0.25286 | 0.25286 | 0.25286 | 0.0 | 0.54 Other | | 0.02461 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 976000 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.90327000683, Press = 139.835810135891 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -57973.613 -57973.613 -58265.698 -58265.698 282.49398 282.49398 45184.637 45184.637 1332.0219 1332.0219 2000 -57976.832 -57976.832 -58265.848 -58265.848 279.52602 279.52602 45195.583 45195.583 847.13851 847.13851 Loop time of 46.5764 on 1 procs for 1000 steps with 8000 atoms Performance: 1.855 ns/day, 12.938 hours/ns, 21.470 timesteps/s, 171.761 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 | 46.258 | 46.258 | 46.258 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036639 | 0.036639 | 0.036639 | 0.0 | 0.08 Output | 0.00010096 | 0.00010096 | 0.00010096 | 0.0 | 0.00 Modify | 0.25827 | 0.25827 | 0.25827 | 0.0 | 0.55 Other | | 0.02367 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8917 ave 8917 max 8917 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: 923116 ave 923116 max 923116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 923116 Ave neighs/atom = 115.3895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993472930238, Press = 14.1676638949539 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57976.832 -57976.832 -58265.848 -58265.848 279.52602 279.52602 45195.583 45195.583 847.13851 847.13851 3000 -57976.353 -57976.353 -58275.079 -58275.079 288.91737 288.91737 45222.129 45222.129 -2819.0592 -2819.0592 Loop time of 44.829 on 1 procs for 1000 steps with 8000 atoms Performance: 1.927 ns/day, 12.452 hours/ns, 22.307 timesteps/s, 178.456 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.534 | 44.534 | 44.534 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033951 | 0.033951 | 0.033951 | 0.0 | 0.08 Output | 7.0582e-05 | 7.0582e-05 | 7.0582e-05 | 0.0 | 0.00 Modify | 0.24097 | 0.24097 | 0.24097 | 0.0 | 0.54 Other | | 0.01994 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8843 ave 8843 max 8843 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: 922920 ave 922920 max 922920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922920 Ave neighs/atom = 115.365 Neighbor list builds = 0 Dangerous builds = 0 45199.3345688993 LAMMPS calculation completed 0862826095051 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -57892.13 -57892.13 -58229.405 -58229.405 326.19963 326.19963 45190.92 45190.92 3461.6117 3461.6117 4000 -57889.385 -57889.385 -58235.611 -58235.611 334.85665 334.85665 45196.812 45196.812 3921.7176 3921.7176 Loop time of 44.7161 on 1 procs for 1000 steps with 8000 atoms Performance: 1.932 ns/day, 12.421 hours/ns, 22.363 timesteps/s, 178.906 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.423 | 44.423 | 44.423 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034254 | 0.034254 | 0.034254 | 0.0 | 0.08 Output | 6.7807e-05 | 6.7807e-05 | 6.7807e-05 | 0.0 | 0.00 Modify | 0.23911 | 0.23911 | 0.23911 | 0.0 | 0.53 Other | | 0.01972 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8913 ave 8913 max 8913 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: 921248 ave 921248 max 921248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 921248 Ave neighs/atom = 115.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069329182903, Press = 5.68577906154003 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -57889.385 -57889.385 -58235.611 -58235.611 334.85665 334.85665 45196.812 45196.812 3921.7176 3921.7176 5000 -57893.335 -57893.335 -58229.19 -58229.19 324.8261 324.8261 45223.151 45223.151 687.73393 687.73393 Loop time of 44.7994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.929 ns/day, 12.444 hours/ns, 22.322 timesteps/s, 178.574 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.504 | 44.504 | 44.504 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 0.08 Output | 8.0942e-05 | 8.0942e-05 | 8.0942e-05 | 0.0 | 0.00 Modify | 0.2412 | 0.2412 | 0.2412 | 0.0 | 0.54 Other | | 0.01995 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8855 ave 8855 max 8855 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: 922692 ave 922692 max 922692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 922692 Ave neighs/atom = 115.3365 Neighbor list builds = 0 Dangerous builds = 0 45224.446973298 LAMMPS calculation completed