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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 0 0) to (31.491 31.491 31.491) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.491 31.491 31.491) create_atoms CPU = 0.000 seconds Initial system volume: 31229.0929578012 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_682749584055_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 = 8.196997 ghost atom cutoff = 8.196997 binsize = 4.0984985, bins = 8 8 8 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) = 6.447 | 6.447 | 6.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13674.577 -13674.577 -13760.66 -13760.66 333.15 333.15 31229.093 31229.093 2944.2561 2944.2561 1000 -13585.88 -13585.88 -13671.195 -13671.195 330.17678 330.17678 31487.844 31487.844 -220.76233 -220.76233 Loop time of 6.25759 on 1 procs for 1000 steps with 2000 atoms Performance: 13.807 ns/day, 1.738 hours/ns, 159.806 timesteps/s, 319.612 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 | 6.1719 | 6.1719 | 6.1719 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 0.31 Output | 7.7306e-05 | 7.7306e-05 | 7.7306e-05 | 0.0 | 0.00 Modify | 0.060173 | 0.060173 | 0.060173 | 0.0 | 0.96 Other | | 0.006091 | | | 0.10 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: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.609364849684, Press = 40.3362163048306 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.447 | 6.447 | 6.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13585.88 -13585.88 -13671.195 -13671.195 330.17678 330.17678 31487.844 31487.844 -220.76233 -220.76233 2000 -13594.997 -13594.997 -13680.304 -13680.304 330.15016 330.15016 31439.531 31439.531 2527.6653 2527.6653 Loop time of 6.83385 on 1 procs for 1000 steps with 2000 atoms Performance: 12.643 ns/day, 1.898 hours/ns, 146.330 timesteps/s, 292.661 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7465 | 6.7465 | 6.7465 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 0.28 Output | 5.331e-05 | 5.331e-05 | 5.331e-05 | 0.0 | 0.00 Modify | 0.061981 | 0.061981 | 0.061981 | 0.0 | 0.91 Other | | 0.006091 | | | 0.09 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: 150776 ave 150776 max 150776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150776 Ave neighs/atom = 75.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108906185299, Press = 7.48073283289981 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.447 | 6.447 | 6.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13594.997 -13594.997 -13680.304 -13680.304 330.15016 330.15016 31439.531 31439.531 2527.6653 2527.6653 3000 -13587.855 -13587.855 -13677.271 -13677.271 346.04936 346.04936 31509.53 31509.53 -2893.988 -2893.988 Loop time of 6.89654 on 1 procs for 1000 steps with 2000 atoms Performance: 12.528 ns/day, 1.916 hours/ns, 145.000 timesteps/s, 290.000 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.805 | 6.805 | 6.805 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.28 Output | 5.5485e-05 | 5.5485e-05 | 5.5485e-05 | 0.0 | 0.00 Modify | 0.065483 | 0.065483 | 0.065483 | 0.0 | 0.95 Other | | 0.006558 | | | 0.10 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: 151412 ave 151412 max 151412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151412 Ave neighs/atom = 75.706 Neighbor list builds = 0 Dangerous builds = 0 31483.1467971122 LAMMPS calculation completed ed