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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.652 31.652 31.652) create_atoms CPU = 0.000 seconds Initial system volume: 31710.5263471754 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_699257350704_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy 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) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.257 -17724.257 -17800.005 -17800.005 293.15 293.15 31710.526 31710.526 2551.4656 2551.4656 1000 -17641.474 -17641.474 -17719.933 -17719.933 303.64588 303.64588 31755.678 31755.678 2586.2351 2586.2351 Loop time of 5.3581 on 1 procs for 1000 steps with 2000 atoms Performance: 16.125 ns/day, 1.488 hours/ns, 186.633 timesteps/s, 373.266 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2687 | 5.2687 | 5.2687 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 0.29 Output | 6.3388e-05 | 6.3388e-05 | 6.3388e-05 | 0.0 | 0.00 Modify | 0.06536 | 0.06536 | 0.06536 | 0.0 | 1.22 Other | | 0.008405 | | | 0.16 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 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.760162870329, Press = 73.5732773249083 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17641.474 -17641.474 -17719.933 -17719.933 303.64588 303.64588 31755.678 31755.678 2586.2351 2586.2351 2000 -17641.229 -17641.229 -17718.685 -17718.685 299.7623 299.7623 31754.397 31754.397 2719.4232 2719.4232 Loop time of 5.88532 on 1 procs for 1000 steps with 2000 atoms Performance: 14.681 ns/day, 1.635 hours/ns, 169.914 timesteps/s, 339.829 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 | 5.7959 | 5.7959 | 5.7959 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015855 | 0.015855 | 0.015855 | 0.0 | 0.27 Output | 5.7377e-05 | 5.7377e-05 | 5.7377e-05 | 0.0 | 0.00 Modify | 0.067627 | 0.067627 | 0.067627 | 0.0 | 1.15 Other | | 0.005836 | | | 0.10 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: 111989 ave 111989 max 111989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111989 Ave neighs/atom = 55.9945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.260174423808, Press = 7.25770255360452 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.891 | 4.891 | 4.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17641.229 -17641.229 -17718.685 -17718.685 299.7623 299.7623 31754.397 31754.397 2719.4232 2719.4232 3000 -17649.721 -17649.721 -17724.909 -17724.909 290.98617 290.98617 31766.004 31766.004 182.085 182.085 Loop time of 5.65077 on 1 procs for 1000 steps with 2000 atoms Performance: 15.290 ns/day, 1.570 hours/ns, 176.967 timesteps/s, 353.934 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 | 5.5657 | 5.5657 | 5.5657 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.27 Output | 6.1124e-05 | 6.1124e-05 | 6.1124e-05 | 0.0 | 0.00 Modify | 0.064474 | 0.064474 | 0.064474 | 0.0 | 1.14 Other | | 0.005513 | | | 0.10 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: 111986 ave 111986 max 111986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111986 Ave neighs/atom = 55.993 Neighbor list builds = 0 Dangerous builds = 0 31774.6298149577 LAMMPS calculation completed