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_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8800399 2.8800399 2.8800399 Created orthogonal box = (0 0 0) to (28.800399 28.800399 28.800399) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.800399 28.800399 28.800399) create_atoms CPU = 0.000 seconds Initial system volume: 23888.8654231032 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_884076133432_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 = 7.168302 ghost atom cutoff = 7.168302 binsize = 3.584151, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.9551 -8113.9551 -8200.0381 -8200.0381 333.15 333.15 23888.865 23888.865 3848.9821 3848.9821 1000 -8028.5206 -8028.5206 -8113.1471 -8113.1471 327.51313 327.51313 23978.584 23978.584 -2138.9307 -2138.9307 Loop time of 7.09084 on 1 procs for 1000 steps with 2000 atoms Performance: 12.185 ns/day, 1.970 hours/ns, 141.027 timesteps/s, 282.054 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0079 | 7.0079 | 7.0079 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 0.21 Output | 7.4861e-05 | 7.4861e-05 | 7.4861e-05 | 0.0 | 0.00 Modify | 0.062012 | 0.062012 | 0.062012 | 0.0 | 0.87 Other | | 0.00576 | | | 0.08 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 Total # of neighbors = 136000 Ave neighs/atom = 68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797087672534, Press = -230.540828933086 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8028.5206 -8028.5206 -8113.1471 -8113.1471 327.51313 327.51313 23978.584 23978.584 -2138.9307 -2138.9307 2000 -8025.0279 -8025.0279 -8110.8241 -8110.8241 332.04012 332.04012 23962.826 23962.826 -306.25133 -306.25133 Loop time of 7.92884 on 1 procs for 1000 steps with 2000 atoms Performance: 10.897 ns/day, 2.202 hours/ns, 126.122 timesteps/s, 252.244 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8427 | 7.8427 | 7.8427 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 0.20 Output | 6.5042e-05 | 6.5042e-05 | 6.5042e-05 | 0.0 | 0.00 Modify | 0.064065 | 0.064065 | 0.064065 | 0.0 | 0.81 Other | | 0.005992 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132927 ave 132927 max 132927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132927 Ave neighs/atom = 66.4635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932864504173, Press = -11.1928852027365 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8025.0279 -8025.0279 -8110.8241 -8110.8241 332.04012 332.04012 23962.826 23962.826 -306.25133 -306.25133 3000 -8022.4548 -8022.4548 -8109.5839 -8109.5839 337.1986 337.1986 23940.225 23940.225 1673.9536 1673.9536 Loop time of 8.01053 on 1 procs for 1000 steps with 2000 atoms Performance: 10.786 ns/day, 2.225 hours/ns, 124.836 timesteps/s, 249.671 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9215 | 7.9215 | 7.9215 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 0.20 Output | 5.322e-05 | 5.322e-05 | 5.322e-05 | 0.0 | 0.00 Modify | 0.066467 | 0.066467 | 0.066467 | 0.0 | 0.83 Other | | 0.006303 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132881 ave 132881 max 132881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132881 Ave neighs/atom = 66.4405 Neighbor list builds = 0 Dangerous builds = 0 23957.3463798141 LAMMPS calculation completed