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 = 4.0320828 4.0320828 4.0320828 Created orthogonal box = (0 0 0) to (40.320828 40.320828 40.320828) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320828 40.320828 40.320828) create_atoms CPU = 0.001 seconds Initial system volume: 65552.3570883808 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_800509458712_003#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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.357 65552.357 2806.0003 2806.0003 1000 -13090.847 -13090.847 -13263.016 -13263.016 333.07364 333.07364 66574.244 66574.244 915.4629 915.4629 Loop time of 5.20046 on 1 procs for 1000 steps with 4000 atoms Performance: 16.614 ns/day, 1.445 hours/ns, 192.291 timesteps/s, 769.162 katom-step/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0213 | 5.0213 | 5.0213 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 0.59 Output | 0.0001004 | 0.0001004 | 0.0001004 | 0.0 | 0.00 Modify | 0.13505 | 0.13505 | 0.13505 | 0.0 | 2.60 Other | | 0.01337 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.991620817014, Press = -40.8222881407941 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13090.847 -13090.847 -13263.016 -13263.016 333.07364 333.07364 66574.244 66574.244 915.4629 915.4629 2000 -13099.784 -13099.784 -13267.115 -13267.115 323.71333 323.71333 66664.904 66664.904 -403.17001 -403.17001 Loop time of 6.87228 on 1 procs for 1000 steps with 4000 atoms Performance: 12.572 ns/day, 1.909 hours/ns, 145.512 timesteps/s, 582.048 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 | 6.7205 | 6.7205 | 6.7205 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.32 Output | 5.7077e-05 | 5.7077e-05 | 5.7077e-05 | 0.0 | 0.00 Modify | 0.11835 | 0.11835 | 0.11835 | 0.0 | 1.72 Other | | 0.0115 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 426934 ave 426934 max 426934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426934 Ave neighs/atom = 106.7335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84499951798, Press = -5.79054089139165 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13099.784 -13099.784 -13267.115 -13267.115 323.71333 323.71333 66664.904 66664.904 -403.17001 -403.17001 3000 -13099.119 -13099.119 -13269.044 -13269.044 328.73316 328.73316 66663.599 66663.599 -640.29373 -640.29373 Loop time of 6.88752 on 1 procs for 1000 steps with 4000 atoms Performance: 12.544 ns/day, 1.913 hours/ns, 145.190 timesteps/s, 580.761 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 | 6.7348 | 6.7348 | 6.7348 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.33 Output | 8.525e-05 | 8.525e-05 | 8.525e-05 | 0.0 | 0.00 Modify | 0.11839 | 0.11839 | 0.11839 | 0.0 | 1.72 Other | | 0.01187 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 424470 ave 424470 max 424470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424470 Ave neighs/atom = 106.1175 Neighbor list builds = 0 Dangerous builds = 0 66617.7057083618 LAMMPS calculation completed