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 = 2.8780684 2.8780684 2.8780684 Created orthogonal box = (0 0 0) to (28.780684 28.780684 28.780684) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.780684 28.780684 28.780684) create_atoms CPU = 0.000 seconds Initial system volume: 23839.8387891947 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 -7591.6509 -7591.6509 -7672.5661 -7672.5661 313.15 313.15 23839.839 23839.839 3625.2995 3625.2995 1000 -7499.9673 -7499.9673 -7582.9487 -7582.9487 321.14632 321.14632 24050.193 24050.193 -3123.9595 -3123.9595 Loop time of 6.44406 on 1 procs for 1000 steps with 2000 atoms Performance: 13.408 ns/day, 1.790 hours/ns, 155.182 timesteps/s, 310.363 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 | 6.3515 | 6.3515 | 6.3515 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 0.31 Output | 9.9327e-05 | 9.9327e-05 | 9.9327e-05 | 0.0 | 0.00 Modify | 0.065379 | 0.065379 | 0.065379 | 0.0 | 1.01 Other | | 0.007227 | | | 0.11 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 = 312.593359988961, Press = -177.738013623745 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 -7499.9673 -7499.9673 -7582.9487 -7582.9487 321.14632 321.14632 24050.193 24050.193 -3123.9595 -3123.9595 2000 -7510.7576 -7510.7576 -7590.7303 -7590.7303 309.5027 309.5027 23981.804 23981.804 454.97339 454.97339 Loop time of 7.43712 on 1 procs for 1000 steps with 2000 atoms Performance: 11.617 ns/day, 2.066 hours/ns, 134.461 timesteps/s, 268.921 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3444 | 7.3444 | 7.3444 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 0.26 Output | 5.855e-05 | 5.855e-05 | 5.855e-05 | 0.0 | 0.00 Modify | 0.066788 | 0.066788 | 0.066788 | 0.0 | 0.90 Other | | 0.006689 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5347 ave 5347 max 5347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136187 ave 136187 max 136187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136187 Ave neighs/atom = 68.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406774731397, Press = -6.89153739081445 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 -7510.7576 -7510.7576 -7590.7303 -7590.7303 309.5027 309.5027 23981.804 23981.804 454.97339 454.97339 3000 -7505.8412 -7505.8412 -7586.2255 -7586.2255 311.09581 311.09581 24013.709 24013.709 -1152.303 -1152.303 Loop time of 7.70607 on 1 procs for 1000 steps with 2000 atoms Performance: 11.212 ns/day, 2.141 hours/ns, 129.768 timesteps/s, 259.536 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6054 | 7.6054 | 7.6054 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 0.26 Output | 0.00022177 | 0.00022177 | 0.00022177 | 0.0 | 0.00 Modify | 0.072791 | 0.072791 | 0.072791 | 0.0 | 0.94 Other | | 0.007668 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360 ave 5360 max 5360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136234 ave 136234 max 136234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136234 Ave neighs/atom = 68.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.224034145211, Press = -6.58686512481172 Setting up Verlet run ... Unit style : metal Current step : 3000 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 3000 -7505.8412 -7505.8412 -7586.2255 -7586.2255 311.09581 311.09581 24013.709 24013.709 -1152.303 -1152.303 4000 -7509.9994 -7509.9994 -7588.5876 -7588.5876 304.14467 304.14467 23972.122 23972.122 1753.6962 1753.6962 Loop time of 7.68725 on 1 procs for 1000 steps with 2000 atoms Performance: 11.239 ns/day, 2.135 hours/ns, 130.086 timesteps/s, 260.171 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 | 7.5904 | 7.5904 | 7.5904 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.26 Output | 4.2379e-05 | 4.2379e-05 | 4.2379e-05 | 0.0 | 0.00 Modify | 0.069555 | 0.069555 | 0.069555 | 0.0 | 0.90 Other | | 0.007358 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136232 ave 136232 max 136232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136232 Ave neighs/atom = 68.116 Neighbor list builds = 0 Dangerous builds = 0 23992.9354430799 LAMMPS calculation completed