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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1146518723 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 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.115 23279.115 3712.6797 3712.6797 1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47444 303.47444 23390.565 23390.565 -2107.8448 -2107.8448 Loop time of 5.46732 on 1 procs for 1000 steps with 2000 atoms Performance: 15.803 ns/day, 1.519 hours/ns, 182.905 timesteps/s, 365.810 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 | 5.3691 | 5.3691 | 5.3691 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.39 Output | 5.7649e-05 | 5.7649e-05 | 5.7649e-05 | 0.0 | 0.00 Modify | 0.06955 | 0.06955 | 0.06955 | 0.0 | 1.27 Other | | 0.007169 | | | 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 = 312.761092233071, Press = -48.4603635913766 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 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47444 303.47444 23390.565 23390.565 -2107.8448 -2107.8448 2000 -8077.4639 -8077.4639 -8158.4773 -8158.4773 313.53013 313.53013 23330.958 23330.958 3109.3452 3109.3452 Loop time of 6.6364 on 1 procs for 1000 steps with 2000 atoms Performance: 13.019 ns/day, 1.843 hours/ns, 150.684 timesteps/s, 301.368 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 | 6.5432 | 6.5432 | 6.5432 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.30 Output | 5.6817e-05 | 5.6817e-05 | 5.6817e-05 | 0.0 | 0.00 Modify | 0.06636 | 0.06636 | 0.06636 | 0.0 | 1.00 Other | | 0.006741 | | | 0.10 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: 139198 ave 139198 max 139198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139198 Ave neighs/atom = 69.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12022702804, Press = 13.1094094221503 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 -8077.4639 -8077.4639 -8158.4773 -8158.4773 313.53013 313.53013 23330.958 23330.958 3109.3452 3109.3452 3000 -8077.0833 -8077.0833 -8156.7802 -8156.7802 308.43546 308.43546 23384.653 23384.653 -1424.4892 -1424.4892 Loop time of 6.71478 on 1 procs for 1000 steps with 2000 atoms Performance: 12.867 ns/day, 1.865 hours/ns, 148.925 timesteps/s, 297.850 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 | 6.6234 | 6.6234 | 6.6234 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 0.30 Output | 5.4793e-05 | 5.4793e-05 | 5.4793e-05 | 0.0 | 0.00 Modify | 0.065 | 0.065 | 0.065 | 0.0 | 0.97 Other | | 0.0063 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139438 ave 139438 max 139438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139438 Ave neighs/atom = 69.719 Neighbor list builds = 0 Dangerous builds = 0 23373.0469239468 LAMMPS calculation completed