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 = 4.0320827 4.0320827 4.0320827 Created orthogonal box = (0 0 0) to (40.320827 40.320827 40.320827) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320827 40.320827 40.320827) create_atoms CPU = 0.001 seconds Initial system volume: 65552.3565796382 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_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 65552.357 65552.357 2806.0066 2806.0066 1000 -13090.847 -13090.847 -13263.016 -13263.016 333.07364 333.07364 66574.245 66574.245 915.45871 915.45871 Loop time of 5.04446 on 1 procs for 1000 steps with 4000 atoms Performance: 17.128 ns/day, 1.401 hours/ns, 198.237 timesteps/s, 792.948 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 | 4.8824 | 4.8824 | 4.8824 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 0.44 Output | 8.8807e-05 | 8.8807e-05 | 8.8807e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 2.55 Other | | 0.01118 | | | 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 = 333.991620060015, Press = -40.822177517306 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 66574.245 66574.245 915.45871 915.45871 2000 -13099.786 -13099.786 -13267.116 -13267.116 323.71098 323.71098 66664.896 66664.896 -403.10623 -403.10623 Loop time of 7.0445 on 1 procs for 1000 steps with 4000 atoms Performance: 12.265 ns/day, 1.957 hours/ns, 141.955 timesteps/s, 567.819 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 | 6.8837 | 6.8837 | 6.8837 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 0.30 Output | 6.1045e-05 | 6.1045e-05 | 6.1045e-05 | 0.0 | 0.00 Modify | 0.12865 | 0.12865 | 0.12865 | 0.0 | 1.83 Other | | 0.01113 | | | 0.16 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 = 332.844943815661, Press = -5.79022257004823 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 -13099.786 -13099.786 -13267.116 -13267.116 323.71098 323.71098 66664.896 66664.896 -403.10623 -403.10623 3000 -13103.919 -13103.919 -13271.844 -13271.844 324.86339 324.86339 66655.552 66655.552 -758.81177 -758.81177 Loop time of 7.05915 on 1 procs for 1000 steps with 4000 atoms Performance: 12.239 ns/day, 1.961 hours/ns, 141.660 timesteps/s, 566.641 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 | 6.9018 | 6.9018 | 6.9018 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020627 | 0.020627 | 0.020627 | 0.0 | 0.29 Output | 5.2458e-05 | 5.2458e-05 | 5.2458e-05 | 0.0 | 0.00 Modify | 0.12581 | 0.12581 | 0.12581 | 0.0 | 1.78 Other | | 0.01086 | | | 0.15 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 66617.4170139441 LAMMPS calculation completed