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 = 3.3182606 3.3182606 3.3182606 Created orthogonal box = (0 0 0) to (33.182606 33.182606 33.182606) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.182606 33.182606 33.182606) create_atoms CPU = 0.000 seconds Initial system volume: 36536.8813749086 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_560387080449_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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 80.67397 80.67397 -0.24118132 -0.24118132 313.15 313.15 36536.881 36536.881 2365.4789 2365.4789 1000 172.87154 172.87154 92.016561 92.016561 312.91712 312.91712 36910.897 36910.897 -876.70085 -876.70085 Loop time of 113.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.541 hours/ns, 8.807 timesteps/s, 17.614 katom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.46 | 113.46 | 113.46 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 0.01 Output | 8.8847e-05 | 8.8847e-05 | 8.8847e-05 | 0.0 | 0.00 Modify | 0.063776 | 0.063776 | 0.063776 | 0.0 | 0.06 Other | | 0.007057 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.059237068317, Press = 22.870210683076 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 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) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 172.87154 172.87154 92.016561 92.016561 312.91712 312.91712 36910.897 36910.897 -876.70085 -876.70085 2000 167.49395 167.49395 85.127485 85.127485 318.76672 318.76672 36862.166 36862.166 674.09931 674.09931 Loop time of 112.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.169 hours/ns, 8.912 timesteps/s, 17.824 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 | 112.12 | 112.12 | 112.12 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015751 | 0.015751 | 0.015751 | 0.0 | 0.01 Output | 5.5865e-05 | 5.5865e-05 | 5.5865e-05 | 0.0 | 0.00 Modify | 0.068285 | 0.068285 | 0.068285 | 0.0 | 0.06 Other | | 0.006661 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3716 ave 3716 max 3716 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: 123498 ave 123498 max 123498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123498 Ave neighs/atom = 61.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771211493437, Press = 5.63574226523035 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 = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 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) = 3.752 | 3.752 | 3.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 167.49395 167.49395 85.127485 85.127485 318.76672 318.76672 36862.166 36862.166 674.09931 674.09931 3000 166.14765 166.14765 85.661531 85.661531 311.48961 311.48961 36878.419 36878.419 -149.47294 -149.47294 Loop time of 112.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.155 hours/ns, 8.916 timesteps/s, 17.832 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 | 112.07 | 112.07 | 112.07 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 0.01 Output | 7.2416e-05 | 7.2416e-05 | 7.2416e-05 | 0.0 | 0.00 Modify | 0.064687 | 0.064687 | 0.064687 | 0.0 | 0.06 Other | | 0.005702 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3773 ave 3773 max 3773 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: 123784 ave 123784 max 123784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123784 Ave neighs/atom = 61.892 Neighbor list builds = 0 Dangerous builds = 0 36867.8949195833 LAMMPS calculation completed ted