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 = 3.3025381 3.3025381 3.3025381 Created orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) create_atoms CPU = 0.000 seconds Initial system volume: 36019.9819546838 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_568033730744_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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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 -16093.92 -16093.92 -16180.003 -16180.003 333.15 333.15 36019.982 36019.982 2552.6911 2552.6911 1000 -15998.729 -15998.729 -16085.791 -16085.791 336.9392 336.9392 36120.419 36120.419 766.76124 766.76124 Loop time of 4.36731 on 1 procs for 1000 steps with 2000 atoms Performance: 19.783 ns/day, 1.213 hours/ns, 228.974 timesteps/s, 457.948 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 | 4.2573 | 4.2573 | 4.2573 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 0.55 Output | 9.3826e-05 | 9.3826e-05 | 9.3826e-05 | 0.0 | 0.00 Modify | 0.078268 | 0.078268 | 0.078268 | 0.0 | 1.79 Other | | 0.007873 | | | 0.18 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 = 332.128321384621, Press = 59.5214744290119 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15998.729 -15998.729 -16085.791 -16085.791 336.9392 336.9392 36120.419 36120.419 766.76124 766.76124 2000 -16009.365 -16009.365 -16095.998 -16095.998 335.27699 335.27699 36135.557 36135.557 957.7242 957.7242 Loop time of 4.25123 on 1 procs for 1000 steps with 2000 atoms Performance: 20.324 ns/day, 1.181 hours/ns, 235.226 timesteps/s, 470.452 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 | 4.159 | 4.159 | 4.159 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 0.43 Output | 4.7759e-05 | 4.7759e-05 | 4.7759e-05 | 0.0 | 0.00 Modify | 0.06754 | 0.06754 | 0.06754 | 0.0 | 1.59 Other | | 0.006427 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 275338 ave 275338 max 275338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275338 Ave neighs/atom = 137.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.892717206927, Press = 5.93525912023084 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16009.365 -16009.365 -16095.998 -16095.998 335.27699 335.27699 36135.557 36135.557 957.7242 957.7242 3000 -16010.747 -16010.747 -16097.768 -16097.768 336.77763 336.77763 36159.126 36159.126 -237.90312 -237.90312 Loop time of 4.58724 on 1 procs for 1000 steps with 2000 atoms Performance: 18.835 ns/day, 1.274 hours/ns, 217.996 timesteps/s, 435.992 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 | 4.4914 | 4.4914 | 4.4914 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 0.43 Output | 4.8551e-05 | 4.8551e-05 | 4.8551e-05 | 0.0 | 0.00 Modify | 0.06929 | 0.06929 | 0.06929 | 0.0 | 1.51 Other | | 0.006766 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399 ave 5399 max 5399 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: 273806 ave 273806 max 273806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273806 Ave neighs/atom = 136.903 Neighbor list builds = 0 Dangerous builds = 0 36144.9562538966 LAMMPS calculation completed