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_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.674131 31.674131 31.674131) create_atoms CPU = 0.000 seconds Initial system volume: 31777.0905924228 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_769176993156_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, 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 -13559.008 -13559.008 -13634.755 -13634.755 293.15 293.15 31777.091 31777.091 2546.0681 2546.0681 1000 -13482.127 -13482.127 -13556.598 -13556.598 288.20896 288.20896 31932.519 31932.519 -34.657946 -34.657946 Loop time of 125.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.790 hours/ns, 7.984 timesteps/s, 15.969 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 | 125.14 | 125.14 | 125.14 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 0.01 Output | 0.00010517 | 0.00010517 | 0.00010517 | 0.0 | 0.00 Modify | 0.077858 | 0.077858 | 0.077858 | 0.0 | 0.06 Other | | 0.007088 | | | 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: 136000 ave 136000 max 136000 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 = 292.835077428507, Press = -20.3163272962607 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.127 -13482.127 -13556.598 -13556.598 288.20896 288.20896 31932.519 31932.519 -34.657946 -34.657946 2000 -13483.183 -13483.183 -13557.166 -13557.166 286.32183 286.32183 31963.636 31963.636 -2844.427 -2844.427 Loop time of 118.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.726 ns/day, 33.048 hours/ns, 8.405 timesteps/s, 16.811 katom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.87 | 118.87 | 118.87 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.02 Output | 5.1447e-05 | 5.1447e-05 | 5.1447e-05 | 0.0 | 0.00 Modify | 0.07327 | 0.07327 | 0.07327 | 0.0 | 0.06 Other | | 0.00724 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269874 ave 269874 max 269874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269874 Ave neighs/atom = 134.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.329157830302, Press = -8.32630325232841 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13483.183 -13483.183 -13557.166 -13557.166 286.32183 286.32183 31963.636 31963.636 -2844.427 -2844.427 3000 -13486.533 -13486.533 -13560.717 -13560.717 287.10155 287.10155 31923.783 31923.783 146.73547 146.73547 Loop time of 118.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.730 ns/day, 32.873 hours/ns, 8.450 timesteps/s, 16.900 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.25 | 118.25 | 118.25 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 0.01 Output | 5.4503e-05 | 5.4503e-05 | 5.4503e-05 | 0.0 | 0.00 Modify | 0.070706 | 0.070706 | 0.070706 | 0.0 | 0.06 Other | | 0.006843 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134640 ave 134640 max 134640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269280 ave 269280 max 269280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269280 Ave neighs/atom = 134.64 Neighbor list builds = 0 Dangerous builds = 0 31928.575292309 LAMMPS calculation completed d