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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.001 seconds Initial system volume: 31153.5557782513 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_380272712420_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6897 2242.6897 1000 -13489.169 -13489.169 -13558.64 -13558.64 268.86201 268.86201 31266.603 31266.603 1621.8378 1621.8378 Loop time of 46.9928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.054 hours/ns, 21.280 timesteps/s, 42.560 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 | 46.905 | 46.905 | 46.905 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 0.04 Output | 7.8998e-05 | 7.8998e-05 | 7.8998e-05 | 0.0 | 0.00 Modify | 0.061521 | 0.061521 | 0.061521 | 0.0 | 0.13 Other | | 0.006638 | | | 0.01 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.130789797225, Press = 72.7839850652464 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13489.169 -13489.169 -13558.64 -13558.64 268.86201 268.86201 31266.603 31266.603 1621.8378 1621.8378 2000 -13483.326 -13483.326 -13546.999 -13546.999 246.41772 246.41772 31270.95 31270.95 2611.5635 2611.5635 Loop time of 58.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.143 hours/ns, 17.207 timesteps/s, 34.415 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 | 58.006 | 58.006 | 58.006 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.04 Output | 0.00016381 | 0.00016381 | 0.00016381 | 0.0 | 0.00 Modify | 0.07716 | 0.07716 | 0.07716 | 0.0 | 0.13 Other | | 0.008041 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 272050 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.434608030384, Press = 9.39716482455447 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13483.326 -13483.326 -13546.999 -13546.999 246.41772 246.41772 31270.95 31270.95 2611.5635 2611.5635 3000 -13486.751 -13486.751 -13551.971 -13551.971 252.40733 252.40733 31276.137 31276.137 1540.6276 1540.6276 Loop time of 48.9251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.766 ns/day, 13.590 hours/ns, 20.439 timesteps/s, 40.879 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 | 48.84 | 48.84 | 48.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.04 Output | 7.487e-05 | 7.487e-05 | 7.487e-05 | 0.0 | 0.00 Modify | 0.060346 | 0.060346 | 0.060346 | 0.0 | 0.12 Other | | 0.005982 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 272102 ave 272102 max 272102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272102 Ave neighs/atom = 136.051 Neighbor list builds = 0 Dangerous builds = 0 31291.1363126417 LAMMPS calculation completed 884440834 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 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13447.584 -13447.584 -13530.452 -13530.452 320.70525 320.70525 31301.398 31301.398 3117.6307 3117.6307 4000 -13458.025 -13458.025 -13539.116 -13539.116 313.83169 313.83169 31308.672 31308.672 1117.3417 1117.3417 Loop time of 47.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.832 ns/day, 13.099 hours/ns, 21.207 timesteps/s, 42.414 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 | 47.073 | 47.073 | 47.073 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 0.04 Output | 7.523e-05 | 7.523e-05 | 7.523e-05 | 0.0 | 0.00 Modify | 0.058184 | 0.058184 | 0.058184 | 0.0 | 0.12 Other | | 0.005718 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 272276 ave 272276 max 272276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272276 Ave neighs/atom = 136.138 Neighbor list builds = 0 Dangerous builds = 0 31325.29036561 LAMMPS calculation completed