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 # Using KIM Simulator Model : Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.1908296 3.1908296 3.1908296 Created orthogonal box = (0 0 0) to (31.908296 31.908296 31.908296) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.908296 31.908296 31.908296) create_atoms CPU = 0.000 seconds Initial system volume: 32487.0926959572 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/SM_631352869360_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17624.038 -17624.038 -17694.618 -17694.618 273.15 273.15 32487.093 32487.093 2320.573 2320.573 1000 -17553.582 -17553.582 -17625.307 -17625.307 277.58332 277.58332 32531.049 32531.049 402.91976 402.91976 Loop time of 79.2201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.006 hours/ns, 12.623 timesteps/s, 25.246 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.114 | 79.114 | 79.114 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.02 Output | 9.4999e-05 | 9.4999e-05 | 9.4999e-05 | 0.0 | 0.00 Modify | 0.079215 | 0.079215 | 0.079215 | 0.0 | 0.10 Other | | 0.009052 | | | 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: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.621160188699, Press = -37.1731777250731 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17553.582 -17553.582 -17625.307 -17625.307 277.58332 277.58332 32531.049 32531.049 402.91976 402.91976 2000 -17556.252 -17556.252 -17630.612 -17630.612 287.7812 287.7812 32560.475 32560.475 -2607.102 -2607.102 Loop time of 80.3845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.329 hours/ns, 12.440 timesteps/s, 24.880 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 | 80.277 | 80.277 | 80.277 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017314 | 0.017314 | 0.017314 | 0.0 | 0.02 Output | 5.7187e-05 | 5.7187e-05 | 5.7187e-05 | 0.0 | 0.00 Modify | 0.081044 | 0.081044 | 0.081044 | 0.0 | 0.10 Other | | 0.009618 | | | 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: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939999365446, Press = -9.9650354653941 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17556.252 -17556.252 -17630.612 -17630.612 287.7812 287.7812 32560.475 32560.475 -2607.102 -2607.102 3000 -17549.533 -17549.533 -17621.59 -17621.59 278.86861 278.86861 32576.297 32576.297 -3552.6428 -3552.6428 Loop time of 84.5717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.492 hours/ns, 11.824 timesteps/s, 23.649 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 | 84.466 | 84.466 | 84.466 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016417 | 0.016417 | 0.016417 | 0.0 | 0.02 Output | 0.00013978 | 0.00013978 | 0.00013978 | 0.0 | 0.00 Modify | 0.080321 | 0.080321 | 0.080321 | 0.0 | 0.09 Other | | 0.008868 | | | 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: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846377614874, Press = -5.76469079684894 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.147 | 5.147 | 5.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17549.533 -17549.533 -17621.59 -17621.59 278.86861 278.86861 32576.297 32576.297 -3552.6428 -3552.6428 4000 -17547.947 -17547.947 -17618.2 -17618.2 271.88684 271.88684 32508.474 32508.474 2870.2008 2870.2008 Loop time of 79.6811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.134 hours/ns, 12.550 timesteps/s, 25.100 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 | 79.589 | 79.589 | 79.589 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 0.02 Output | 0.00026588 | 0.00026588 | 0.00026588 | 0.0 | 0.00 Modify | 0.069284 | 0.069284 | 0.069284 | 0.0 | 0.09 Other | | 0.007068 | | | 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: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 32535.8724690846 LAMMPS calculation completed