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 = 3.561292 3.561292 3.561292 Created orthogonal box = (0 0 0) to (35.61292 35.61292 35.61292) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.61292 35.61292 35.61292) create_atoms CPU = 0.001 seconds Initial system volume: 45167.1578417994 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_634310164305_000#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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58691.409 -58691.409 -58994.512 -58994.512 293.15 293.15 45167.158 45167.158 7167.7749 7167.7749 1000 -58377.559 -58377.559 -58672.11 -58672.11 284.87869 284.87869 45301.905 45301.905 2898.8657 2898.8657 Loop time of 15.5522 on 1 procs for 1000 steps with 8000 atoms Performance: 5.555 ns/day, 4.320 hours/ns, 64.300 timesteps/s, 514.396 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 | 15.22 | 15.22 | 15.22 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040551 | 0.040551 | 0.040551 | 0.0 | 0.26 Output | 0.00058801 | 0.00058801 | 0.00058801 | 0.0 | 0.00 Modify | 0.25977 | 0.25977 | 0.25977 | 0.0 | 1.67 Other | | 0.03086 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.277239441297, Press = -14.9968493857959 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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58377.559 -58377.559 -58672.11 -58672.11 284.87869 284.87869 45301.905 45301.905 2898.8657 2898.8657 2000 -58374.199 -58374.199 -58678.506 -58678.506 294.31427 294.31427 45339.265 45339.265 -615.75091 -615.75091 Loop time of 17.4127 on 1 procs for 1000 steps with 8000 atoms Performance: 4.962 ns/day, 4.837 hours/ns, 57.430 timesteps/s, 459.436 katom-step/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.039 | 17.039 | 17.039 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055764 | 0.055764 | 0.055764 | 0.0 | 0.32 Output | 0.00011653 | 0.00011653 | 0.00011653 | 0.0 | 0.00 Modify | 0.28176 | 0.28176 | 0.28176 | 0.0 | 1.62 Other | | 0.03621 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688316 ave 688316 max 688316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688316 Ave neighs/atom = 86.0395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21261009713, Press = -9.14077413314267 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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58374.199 -58374.199 -58678.506 -58678.506 294.31427 294.31427 45339.265 45339.265 -615.75091 -615.75091 3000 -58377.968 -58377.968 -58681.068 -58681.068 293.14696 293.14696 45332.692 45332.692 -160.57458 -160.57458 Loop time of 16.3111 on 1 procs for 1000 steps with 8000 atoms Performance: 5.297 ns/day, 4.531 hours/ns, 61.308 timesteps/s, 490.464 katom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.971 | 15.971 | 15.971 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03904 | 0.03904 | 0.03904 | 0.0 | 0.24 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.272 | 0.272 | 0.272 | 0.0 | 1.67 Other | | 0.02918 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688224 ave 688224 max 688224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688224 Ave neighs/atom = 86.028 Neighbor list builds = 0 Dangerous builds = 0 45331.4785815726 LAMMPS calculation completed d