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 = 4.0320829 4.0320829 4.0320829 Created orthogonal box = (0 0 0) to (40.320829 40.320829 40.320829) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320829 40.320829 40.320829) create_atoms CPU = 0.001 seconds Initial system volume: 65552.3638473927 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_450093727396_002#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 65552.364 65552.364 2805.9858 2805.9858 1000 -13090.845 -13090.845 -13263.017 -13263.017 333.07854 333.07854 66573.573 66573.573 923.42582 923.42582 Loop time of 6.15923 on 1 procs for 1000 steps with 4000 atoms Performance: 14.028 ns/day, 1.711 hours/ns, 162.358 timesteps/s, 649.432 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9892 | 5.9892 | 5.9892 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.37 Output | 0.00011612 | 0.00011612 | 0.00011612 | 0.0 | 0.00 Modify | 0.1337 | 0.1337 | 0.1337 | 0.0 | 2.17 Other | | 0.01352 | | | 0.22 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 = 333.992154074969, Press = -40.8078240859073 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 -13090.845 -13090.845 -13263.017 -13263.017 333.07854 333.07854 66573.573 66573.573 923.42582 923.42582 2000 -13097.358 -13097.358 -13265.618 -13265.618 325.50922 325.50922 66666.13 66666.13 -308.08601 -308.08601 Loop time of 7.52777 on 1 procs for 1000 steps with 4000 atoms Performance: 11.478 ns/day, 2.091 hours/ns, 132.842 timesteps/s, 531.366 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3634 | 7.3634 | 7.3634 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021189 | 0.021189 | 0.021189 | 0.0 | 0.28 Output | 8.8546e-05 | 8.8546e-05 | 8.8546e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 1.73 Other | | 0.01271 | | | 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: 426944 ave 426944 max 426944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426944 Ave neighs/atom = 106.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306330015075, Press = -5.62475508464926 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 -13097.358 -13097.358 -13265.618 -13265.618 325.50922 325.50922 66666.13 66666.13 -308.08601 -308.08601 3000 -13097.005 -13097.005 -13267.788 -13267.788 330.39204 330.39204 66686.807 66686.807 -815.06833 -815.06833 Loop time of 7.51866 on 1 procs for 1000 steps with 4000 atoms Performance: 11.491 ns/day, 2.089 hours/ns, 133.002 timesteps/s, 532.010 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.365 | 7.365 | 7.365 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.27 Output | 5.9472e-05 | 5.9472e-05 | 5.9472e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 1.63 Other | | 0.01071 | | | 0.14 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: 424532 ave 424532 max 424532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424532 Ave neighs/atom = 106.133 Neighbor list builds = 0 Dangerous builds = 0 66618.2862692639 LAMMPS calculation completed