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 = 3.3025311 3.3025311 3.3025311 Created orthogonal box = (0 0 0) to (33.025311 33.025311 33.025311) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.025311 33.025311 33.025311) create_atoms CPU = 0.000 seconds Initial system volume: 36019.7559664343 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_130046220009_005#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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16093.92 -16093.92 -16180.003 -16180.003 333.15 333.15 36019.756 36019.756 2552.6572 2552.6572 1000 -15998.726 -15998.726 -16085.792 -16085.792 336.95468 336.95468 36120.666 36120.666 753.62733 753.62733 Loop time of 4.28028 on 1 procs for 1000 steps with 2000 atoms Performance: 20.186 ns/day, 1.189 hours/ns, 233.629 timesteps/s, 467.259 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 | 4.1895 | 4.1895 | 4.1895 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01991 | 0.01991 | 0.01991 | 0.0 | 0.47 Output | 7.461e-05 | 7.461e-05 | 7.461e-05 | 0.0 | 0.00 Modify | 0.064004 | 0.064004 | 0.064004 | 0.0 | 1.50 Other | | 0.006801 | | | 0.16 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.12950484146, Press = 58.7742191771973 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15998.726 -15998.726 -16085.792 -16085.792 336.95468 336.95468 36120.666 36120.666 753.62733 753.62733 2000 -16009.36 -16009.36 -16095.998 -16095.998 335.2984 335.2984 36134.377 36134.377 1020.8352 1020.8352 Loop time of 5.02523 on 1 procs for 1000 steps with 2000 atoms Performance: 17.193 ns/day, 1.396 hours/ns, 198.996 timesteps/s, 397.991 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 | 4.9343 | 4.9343 | 4.9343 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 0.39 Output | 4.6627e-05 | 4.6627e-05 | 4.6627e-05 | 0.0 | 0.00 Modify | 0.064782 | 0.064782 | 0.064782 | 0.0 | 1.29 Other | | 0.006372 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 275338 ave 275338 max 275338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275338 Ave neighs/atom = 137.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.893288163149, Press = 6.00381507018471 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16009.36 -16009.36 -16095.998 -16095.998 335.2984 335.2984 36134.377 36134.377 1020.8352 1020.8352 3000 -16010.656 -16010.656 -16097.777 -16097.777 337.16992 337.16992 36158.346 36158.346 -194.98451 -194.98451 Loop time of 5.03868 on 1 procs for 1000 steps with 2000 atoms Performance: 17.147 ns/day, 1.400 hours/ns, 198.465 timesteps/s, 396.929 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 | 4.9489 | 4.9489 | 4.9489 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 0.39 Output | 6.3359e-05 | 6.3359e-05 | 6.3359e-05 | 0.0 | 0.00 Modify | 0.063962 | 0.063962 | 0.063962 | 0.0 | 1.27 Other | | 0.006235 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399 ave 5399 max 5399 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: 273814 ave 273814 max 273814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273814 Ave neighs/atom = 136.907 Neighbor list builds = 0 Dangerous builds = 0 36144.9486474648 LAMMPS calculation completed ed