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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0 0 0) to (28.638485 28.638485 28.638485) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.638485 28.638485 28.638485) create_atoms CPU = 0.000 seconds Initial system volume: 23488.2210722736 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 5 5 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) = 8.295 | 8.295 | 8.295 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8278.7406 -8278.7406 -8354.488 -8354.488 293.15 293.15 23488.221 23488.221 3444.5903 3444.5903 1000 -8202.4605 -8202.4605 -8279.5806 -8279.5806 298.46272 298.46272 23728.882 23728.882 -3130.1829 -3130.1829 Loop time of 19.3707 on 1 procs for 1000 steps with 2000 atoms Performance: 4.460 ns/day, 5.381 hours/ns, 51.624 timesteps/s, 103.249 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 | 19.256 | 19.256 | 19.256 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037629 | 0.037629 | 0.037629 | 0.0 | 0.19 Output | 8.4288e-05 | 8.4288e-05 | 8.4288e-05 | 0.0 | 0.00 Modify | 0.067265 | 0.067265 | 0.067265 | 0.0 | 0.35 Other | | 0.009843 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.521686915492, Press = -86.4520687717718 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 5 5 5 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) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8202.4605 -8202.4605 -8279.5806 -8279.5806 298.46272 298.46272 23728.882 23728.882 -3130.1829 -3130.1829 2000 -8201.4715 -8201.4715 -8278.4649 -8278.4649 297.97253 297.97253 23681.181 23681.181 294.62798 294.62798 Loop time of 20.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 4.293 ns/day, 5.590 hours/ns, 49.689 timesteps/s, 99.378 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.99 | 19.99 | 19.99 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038565 | 0.038565 | 0.038565 | 0.0 | 0.19 Output | 7.2266e-05 | 7.2266e-05 | 7.2266e-05 | 0.0 | 0.00 Modify | 0.085982 | 0.085982 | 0.085982 | 0.0 | 0.43 Other | | 0.01047 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.20444e+06 ave 1.20444e+06 max 1.20444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204444 Ave neighs/atom = 602.222 Neighbor list builds = 0 Dangerous builds = 0 23685.9688550561 LAMMPS calculation completed