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 = 3.1399999 3.1399999 3.1399999 Created orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) create_atoms CPU = 0.000 seconds Initial system volume: 30959.1404915628 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_234187151804_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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17724.213 -17724.213 -17799.96 -17799.96 293.15 293.15 30959.14 30959.14 2613.352 2613.352 1000 -17660.449 -17660.449 -17737.457 -17737.457 298.02819 298.02819 31203.89 31203.89 -157.88421 -157.88421 Loop time of 4.63837 on 1 procs for 1000 steps with 2000 atoms Performance: 18.627 ns/day, 1.288 hours/ns, 215.593 timesteps/s, 431.186 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5469 | 4.5469 | 4.5469 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 0.34 Output | 7.7876e-05 | 7.7876e-05 | 7.7876e-05 | 0.0 | 0.00 Modify | 0.069208 | 0.069208 | 0.069208 | 0.0 | 1.49 Other | | 0.006299 | | | 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 = 293.963575436498, Press = 11.0167408460389 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17660.449 -17660.449 -17737.457 -17737.457 298.02819 298.02819 31203.89 31203.89 -157.88421 -157.88421 2000 -17662.902 -17662.902 -17738.562 -17738.562 292.81134 292.81134 31180.206 31180.206 3034.8427 3034.8427 Loop time of 4.86129 on 1 procs for 1000 steps with 2000 atoms Performance: 17.773 ns/day, 1.350 hours/ns, 205.707 timesteps/s, 411.413 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 | 4.7729 | 4.7729 | 4.7729 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015282 | 0.015282 | 0.015282 | 0.0 | 0.31 Output | 5.7037e-05 | 5.7037e-05 | 5.7037e-05 | 0.0 | 0.00 Modify | 0.067138 | 0.067138 | 0.067138 | 0.0 | 1.38 Other | | 0.005899 | | | 0.12 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603275080051, Press = 7.55360047041119 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17662.902 -17662.902 -17738.562 -17738.562 292.81134 292.81134 31180.206 31180.206 3034.8427 3034.8427 3000 -17663.775 -17663.775 -17737.619 -17737.619 285.78497 285.78497 31191.137 31191.137 2610.9426 2610.9426 Loop time of 4.98382 on 1 procs for 1000 steps with 2000 atoms Performance: 17.336 ns/day, 1.384 hours/ns, 200.649 timesteps/s, 401.298 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8922 | 4.8922 | 4.8922 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 0.31 Output | 4.8982e-05 | 4.8982e-05 | 4.8982e-05 | 0.0 | 0.00 Modify | 0.069791 | 0.069791 | 0.069791 | 0.0 | 1.40 Other | | 0.006241 | | | 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: 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 31207.9212025436 LAMMPS calculation completed 961 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17646.498 -17646.498 -17732.043 -17732.043 331.06652 331.06652 31214.944 31214.944 1429.6144 1429.6144 4000 -17643.605 -17643.605 -17730.503 -17730.503 336.30547 336.30547 31231.782 31231.782 -622.75207 -622.75207 Loop time of 4.86057 on 1 procs for 1000 steps with 2000 atoms Performance: 17.776 ns/day, 1.350 hours/ns, 205.737 timesteps/s, 411.475 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 | 4.7718 | 4.7718 | 4.7718 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015345 | 0.015345 | 0.015345 | 0.0 | 0.32 Output | 3.6348e-05 | 3.6348e-05 | 3.6348e-05 | 0.0 | 0.00 Modify | 0.067425 | 0.067425 | 0.067425 | 0.0 | 1.39 Other | | 0.005927 | | | 0.12 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 31237.5474439175 LAMMPS calculation completed