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 = 2.8660072 2.8660072 2.8660072 Created orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072) create_atoms CPU = 0.000 seconds Initial system volume: 23541.3760861316 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 = 8 8 8 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8137.0598 -8137.0598 -8202.4715 -8202.4715 253.15 253.15 23541.376 23541.376 2967.8451 2967.8451 1000 -8069.2172 -8069.2172 -8137.1154 -8137.1154 262.77308 262.77308 23596.219 23596.219 160.92692 160.92692 Loop time of 5.30188 on 1 procs for 1000 steps with 2000 atoms Performance: 16.296 ns/day, 1.473 hours/ns, 188.612 timesteps/s, 377.225 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2052 | 5.2052 | 5.2052 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.40 Output | 0.0001725 | 0.0001725 | 0.0001725 | 0.0 | 0.00 Modify | 0.068275 | 0.068275 | 0.068275 | 0.0 | 1.29 Other | | 0.006819 | | | 0.13 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: 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 = 253.410223716012, Press = -14.4592530099452 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8069.2172 -8069.2172 -8137.1154 -8137.1154 262.77308 262.77308 23596.219 23596.219 160.92692 160.92692 2000 -8077.9461 -8077.9461 -8141.3241 -8141.3241 245.27932 245.27932 23622.347 23622.347 -2576.5279 -2576.5279 Loop time of 5.81041 on 1 procs for 1000 steps with 2000 atoms Performance: 14.870 ns/day, 1.614 hours/ns, 172.105 timesteps/s, 344.210 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 | 5.7255 | 5.7255 | 5.7255 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.32 Output | 4.9542e-05 | 4.9542e-05 | 4.9542e-05 | 0.0 | 0.00 Modify | 0.060621 | 0.060621 | 0.060621 | 0.0 | 1.04 Other | | 0.005851 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136830 ave 136830 max 136830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136830 Ave neighs/atom = 68.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139824790871, Press = -7.7836393059907 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8077.9461 -8077.9461 -8141.3241 -8141.3241 245.27932 245.27932 23622.347 23622.347 -2576.5279 -2576.5279 3000 -8068.0106 -8068.0106 -8131.4194 -8131.4194 245.39877 245.39877 23599.614 23599.614 -227.27429 -227.27429 Loop time of 5.86108 on 1 procs for 1000 steps with 2000 atoms Performance: 14.741 ns/day, 1.628 hours/ns, 170.617 timesteps/s, 341.234 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 | 5.7776 | 5.7776 | 5.7776 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 0.31 Output | 4.2881e-05 | 4.2881e-05 | 4.2881e-05 | 0.0 | 0.00 Modify | 0.059437 | 0.059437 | 0.059437 | 0.0 | 1.01 Other | | 0.005741 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136551 ave 136551 max 136551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136551 Ave neighs/atom = 68.2755 Neighbor list builds = 0 Dangerous builds = 0 23596.2591422244 LAMMPS calculation completed