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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 seconds Initial system volume: 23483.5175609808 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_856956178669_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.518 23483.518 3210.2051 3210.2051 1000 -8432.8205 -8432.8205 -8502.8933 -8502.8933 271.18869 271.18869 23675.079 23675.079 2728.3596 2728.3596 Loop time of 16.1487 on 1 procs for 1000 steps with 2000 atoms Performance: 5.350 ns/day, 4.486 hours/ns, 61.924 timesteps/s, 123.849 katom-step/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.065 | 16.065 | 16.065 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 0.07 Output | 0.00011816 | 0.00011816 | 0.00011816 | 0.0 | 0.00 Modify | 0.064846 | 0.064846 | 0.064846 | 0.0 | 0.40 Other | | 0.006565 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.289883410908, Press = 135.662051220909 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8432.8205 -8432.8205 -8502.8933 -8502.8933 271.18869 271.18869 23675.079 23675.079 2728.3596 2728.3596 2000 -8441.7823 -8441.7823 -8509.6436 -8509.6436 262.63011 262.63011 23691.812 23691.812 237.78913 237.78913 Loop time of 25.8051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.348 ns/day, 7.168 hours/ns, 38.752 timesteps/s, 77.504 katom-step/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.684 | 25.684 | 25.684 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012988 | 0.012988 | 0.012988 | 0.0 | 0.05 Output | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 | 0.0 | 0.00 Modify | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.39 Other | | 0.007281 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116982 ave 116982 max 116982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116982 Ave neighs/atom = 58.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902555358672, Press = 7.71493162574437 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8441.7823 -8441.7823 -8509.6436 -8509.6436 262.63011 262.63011 23691.812 23691.812 237.78913 237.78913 3000 -8436.0968 -8436.0968 -8504.5546 -8504.5546 264.93869 264.93869 23712.443 23712.443 -132.27661 -132.27661 Loop time of 29.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.910 ns/day, 8.247 hours/ns, 33.683 timesteps/s, 67.366 katom-step/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.58 | 29.58 | 29.58 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 0.04 Output | 5.9151e-05 | 5.9151e-05 | 5.9151e-05 | 0.0 | 0.00 Modify | 0.076579 | 0.076579 | 0.076579 | 0.0 | 0.26 Other | | 0.01912 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116836 ave 116836 max 116836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116836 Ave neighs/atom = 58.418 Neighbor list builds = 0 Dangerous builds = 0 23705.7571337983 LAMMPS calculation completed