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 = 2.8553126 2.8553126 2.8553126 Created orthogonal box = (0 0 0) to (28.553126 28.553126 28.553126) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553126 28.553126 28.553126) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8208966776 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_577453891941_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.957 | 4.957 | 4.957 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7939.8816 -7939.8816 -8025.9646 -8025.9646 333.15 333.15 23278.821 23278.821 3949.7046 3949.7046 1000 -7857.2519 -7857.2519 -7942.1423 -7942.1423 328.53488 328.53488 23385.863 23385.863 1026.0565 1026.0565 Loop time of 9.53674 on 1 procs for 1000 steps with 2000 atoms Performance: 9.060 ns/day, 2.649 hours/ns, 104.858 timesteps/s, 209.715 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 | 9.4442 | 9.4442 | 9.4442 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 0.21 Output | 8.9138e-05 | 8.9138e-05 | 8.9138e-05 | 0.0 | 0.00 Modify | 0.065673 | 0.065673 | 0.065673 | 0.0 | 0.69 Other | | 0.006887 | | | 0.07 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: 456000 ave 456000 max 456000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456000 Ave neighs/atom = 228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.763588245914, Press = 155.427492847642 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.959 | 4.959 | 4.959 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7857.2519 -7857.2519 -7942.1423 -7942.1423 328.53488 328.53488 23385.863 23385.863 1026.0565 1026.0565 2000 -7849.1662 -7849.1662 -7937.2929 -7937.2929 341.0594 341.0594 23416.733 23416.733 -67.646738 -67.646738 Loop time of 9.86329 on 1 procs for 1000 steps with 2000 atoms Performance: 8.760 ns/day, 2.740 hours/ns, 101.386 timesteps/s, 202.772 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 | 9.7666 | 9.7666 | 9.7666 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020971 | 0.020971 | 0.020971 | 0.0 | 0.21 Output | 9.2814e-05 | 9.2814e-05 | 9.2814e-05 | 0.0 | 0.00 Modify | 0.068663 | 0.068663 | 0.068663 | 0.0 | 0.70 Other | | 0.006961 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 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: 435220 ave 435220 max 435220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435220 Ave neighs/atom = 217.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341857815475, Press = 7.25804351002683 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 7 7 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) = 4.959 | 4.959 | 4.959 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7849.1662 -7849.1662 -7937.2929 -7937.2929 341.0594 341.0594 23416.733 23416.733 -67.646738 -67.646738 3000 -7849.1596 -7849.1596 -7934.828 -7934.828 331.54535 331.54535 23418.181 23418.181 -757.61284 -757.61284 Loop time of 9.68637 on 1 procs for 1000 steps with 2000 atoms Performance: 8.920 ns/day, 2.691 hours/ns, 103.238 timesteps/s, 206.476 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 | 9.5942 | 9.5942 | 9.5942 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 0.21 Output | 7.3818e-05 | 7.3818e-05 | 7.3818e-05 | 0.0 | 0.00 Modify | 0.065169 | 0.065169 | 0.065169 | 0.0 | 0.67 Other | | 0.006594 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5652 ave 5652 max 5652 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: 433368 ave 433368 max 433368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433368 Ave neighs/atom = 216.684 Neighbor list builds = 0 Dangerous builds = 0 23412.2638844431 LAMMPS calculation completed d