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 = 3.304 3.304 3.304 Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.04 33.04 33.04) create_atoms CPU = 0.000 seconds Initial system volume: 36067.8393638753 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_330376344314_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 = 7.5819074 ghost atom cutoff = 7.5819074 binsize = 3.7909537, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36067.839 36067.839 1937.0632 1937.0632 1000 -16057.991 -16057.991 -16123.694 -16123.694 254.27733 254.27733 36222.509 36222.509 -1433.5142 -1433.5142 Loop time of 4.26628 on 1 procs for 1000 steps with 2000 atoms Performance: 20.252 ns/day, 1.185 hours/ns, 234.396 timesteps/s, 468.792 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 | 4.1803 | 4.1803 | 4.1803 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 0.36 Output | 8.4398e-05 | 8.4398e-05 | 8.4398e-05 | 0.0 | 0.00 Modify | 0.064583 | 0.064583 | 0.064583 | 0.0 | 1.51 Other | | 0.005932 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.836191320195, Press = 49.2124108554482 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 = 7.5819074 ghost atom cutoff = 7.5819074 binsize = 3.7909537, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16057.991 -16057.991 -16123.694 -16123.694 254.27733 254.27733 36222.509 36222.509 -1433.5142 -1433.5142 2000 -16074.32 -16074.32 -16140.469 -16140.469 256.00351 256.00351 36167.929 36167.929 843.61753 843.61753 Loop time of 4.46598 on 1 procs for 1000 steps with 2000 atoms Performance: 19.346 ns/day, 1.241 hours/ns, 223.915 timesteps/s, 447.830 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 | 4.3809 | 4.3809 | 4.3809 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 0.34 Output | 3.192e-05 | 3.192e-05 | 3.192e-05 | 0.0 | 0.00 Modify | 0.064244 | 0.064244 | 0.064244 | 0.0 | 1.44 Other | | 0.005717 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 221512 ave 221512 max 221512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221512 Ave neighs/atom = 110.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.425372767251, Press = 8.80716289836605 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 = 7.5819074 ghost atom cutoff = 7.5819074 binsize = 3.7909537, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16074.32 -16074.32 -16140.469 -16140.469 256.00351 256.00351 36167.929 36167.929 843.61753 843.61753 3000 -16074.196 -16074.196 -16140.212 -16140.212 255.48871 255.48871 36186.354 36186.354 -23.00648 -23.00648 Loop time of 4.52984 on 1 procs for 1000 steps with 2000 atoms Performance: 19.074 ns/day, 1.258 hours/ns, 220.758 timesteps/s, 441.517 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 | 4.4449 | 4.4449 | 4.4449 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.33 Output | 6.3329e-05 | 6.3329e-05 | 6.3329e-05 | 0.0 | 0.00 Modify | 0.064159 | 0.064159 | 0.064159 | 0.0 | 1.42 Other | | 0.005727 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 223040 ave 223040 max 223040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223040 Ave neighs/atom = 111.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161422451501, Press = 5.16832011996655 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 = 7.5819074 ghost atom cutoff = 7.5819074 binsize = 3.7909537, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16074.196 -16074.196 -16140.212 -16140.212 255.48871 255.48871 36186.354 36186.354 -23.00648 -23.00648 4000 -16060.68 -16060.68 -16127.2 -16127.2 257.43985 257.43985 36213.05 36213.05 -638.51045 -638.51045 Loop time of 4.49605 on 1 procs for 1000 steps with 2000 atoms Performance: 19.217 ns/day, 1.249 hours/ns, 222.418 timesteps/s, 444.835 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 | 4.4118 | 4.4118 | 4.4118 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.33 Output | 6.1075e-05 | 6.1075e-05 | 6.1075e-05 | 0.0 | 0.00 Modify | 0.063599 | 0.063599 | 0.063599 | 0.0 | 1.41 Other | | 0.005691 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 222864 ave 222864 max 222864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222864 Ave neighs/atom = 111.432 Neighbor list builds = 0 Dangerous builds = 0 36190.6385821675 LAMMPS calculation completed