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_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0 0 0) to (28.553125 28.553125 28.553125) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553125 28.553125 28.553125) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8179810057 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_731771351835_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 = 7.3 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 -7939.8816 -7939.8816 -8025.9646 -8025.9646 333.15 333.15 23278.818 23278.818 3949.7811 3949.7811 1000 -7857.2519 -7857.2519 -7942.1423 -7942.1423 328.53488 328.53488 23385.867 23385.867 1025.7976 1025.7976 Loop time of 5.72971 on 1 procs for 1000 steps with 2000 atoms Performance: 15.079 ns/day, 1.592 hours/ns, 174.529 timesteps/s, 349.058 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 | 5.6361 | 5.6361 | 5.6361 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.36 Output | 0.00012703 | 0.00012703 | 0.00012703 | 0.0 | 0.00 Modify | 0.065741 | 0.065741 | 0.065741 | 0.0 | 1.15 Other | | 0.007156 | | | 0.12 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 = 333.763571347619, Press = 155.387018090268 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 -7857.2519 -7857.2519 -7942.1423 -7942.1423 328.53488 328.53488 23385.867 23385.867 1025.7976 1025.7976 2000 -7849.1661 -7849.1661 -7937.2929 -7937.2929 341.05964 341.05964 23416.737 23416.737 -67.900302 -67.900302 Loop time of 6.93722 on 1 procs for 1000 steps with 2000 atoms Performance: 12.455 ns/day, 1.927 hours/ns, 144.150 timesteps/s, 288.300 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 | 6.8452 | 6.8452 | 6.8452 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019315 | 0.019315 | 0.019315 | 0.0 | 0.28 Output | 5.4703e-05 | 5.4703e-05 | 5.4703e-05 | 0.0 | 0.00 Modify | 0.066021 | 0.066021 | 0.066021 | 0.0 | 0.95 Other | | 0.006612 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139430 ave 139430 max 139430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139430 Ave neighs/atom = 69.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341681317883, Press = 7.25739952918015 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 -7849.1661 -7849.1661 -7937.2929 -7937.2929 341.05964 341.05964 23416.737 23416.737 -67.900302 -67.900302 3000 -7849.1522 -7849.1522 -7934.8233 -7934.8233 331.55598 331.55598 23418.332 23418.332 -767.47139 -767.47139 Loop time of 6.70776 on 1 procs for 1000 steps with 2000 atoms Performance: 12.881 ns/day, 1.863 hours/ns, 149.081 timesteps/s, 298.162 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 | 6.62 | 6.62 | 6.62 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.27 Output | 4.206e-05 | 4.206e-05 | 4.206e-05 | 0.0 | 0.00 Modify | 0.063105 | 0.063105 | 0.063105 | 0.0 | 0.94 Other | | 0.006201 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139098 ave 139098 max 139098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139098 Ave neighs/atom = 69.549 Neighbor list builds = 0 Dangerous builds = 0 23412.2639153967 LAMMPS calculation completed d