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_Ta__SM_907764821792_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407 Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407) create_atoms CPU = 0.000 seconds Initial system volume: 36708.2612794193 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_907764821792_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 -16076.341 -16076.341 -16146.92 -16146.92 273.15 273.15 36708.261 36708.261 2053.7089 2053.7089 1000 -16001.405 -16001.405 -16073.671 -16073.671 279.67666 279.67666 36857.593 36857.593 -1775.9561 -1775.9561 Loop time of 47.5301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.203 hours/ns, 21.039 timesteps/s, 42.079 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 | 47.444 | 47.444 | 47.444 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015624 | 0.015624 | 0.015624 | 0.0 | 0.03 Output | 8.8606e-05 | 8.8606e-05 | 8.8606e-05 | 0.0 | 0.00 Modify | 0.064005 | 0.064005 | 0.064005 | 0.0 | 0.13 Other | | 0.006174 | | | 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 = 273.927478599433, Press = -130.817553306388 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 -16001.405 -16001.405 -16073.671 -16073.671 279.67666 279.67666 36857.593 36857.593 -1775.9561 -1775.9561 2000 -16000.752 -16000.752 -16072.446 -16072.446 277.46311 277.46311 36748.254 36748.254 3975.8024 3975.8024 Loop time of 52.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.646 ns/day, 14.577 hours/ns, 19.056 timesteps/s, 38.112 katom-step/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.346 | 52.346 | 52.346 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016506 | 0.016506 | 0.016506 | 0.0 | 0.03 Output | 6.385e-05 | 6.385e-05 | 6.385e-05 | 0.0 | 0.00 Modify | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.21 Other | | 0.006292 | | | 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: 105360 ave 105360 max 105360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210720 ave 210720 max 210720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210720 Ave neighs/atom = 105.36 Neighbor list builds = 0 Dangerous builds = 0 36820.5032812643 LAMMPS calculation completed