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_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds Initial system volume: 23483.232719831 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_531038274471_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.5042 -8499.5042 -8580.4194 -8580.4194 313.15 313.15 23483.233 23483.233 3680.3928 3680.3928 1000 -8412.9643 -8412.9643 -8495.3124 -8495.3124 318.69602 318.69602 23773.57 23773.57 -2242.7196 -2242.7196 Loop time of 79.2348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.010 hours/ns, 12.621 timesteps/s, 25.241 katom-step/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.143 | 79.143 | 79.143 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.02 Output | 9.3957e-05 | 9.3957e-05 | 9.3957e-05 | 0.0 | 0.00 Modify | 0.067178 | 0.067178 | 0.067178 | 0.0 | 0.08 Other | | 0.007534 | | | 0.01 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 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.512849097377, Press = 10.3564462441899 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8412.9643 -8412.9643 -8495.3124 -8495.3124 318.69602 318.69602 23773.57 23773.57 -2242.7196 -2242.7196 2000 -8417.553 -8417.553 -8499.4834 -8499.4834 317.07918 317.07918 23722.434 23722.434 614.67038 614.67038 Loop time of 142.467 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.574 hours/ns, 7.019 timesteps/s, 14.038 katom-step/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.28 | 142.28 | 142.28 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.02 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.11 Other | | 0.0148 | | | 0.01 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: 112216 ave 112216 max 112216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224432 ave 224432 max 224432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224432 Ave neighs/atom = 112.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028063469902, Press = 10.9867130032969 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.553 -8417.553 -8499.4834 -8499.4834 317.07918 317.07918 23722.434 23722.434 614.67038 614.67038 3000 -8424.0875 -8424.0875 -8502.9858 -8502.9858 305.34432 305.34432 23722.786 23722.786 16.474665 16.474665 Loop time of 146.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.748 hours/ns, 6.817 timesteps/s, 13.634 katom-step/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.55 | 146.55 | 146.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.02 Output | 5.9412e-05 | 5.9412e-05 | 5.9412e-05 | 0.0 | 0.00 Modify | 0.11349 | 0.11349 | 0.11349 | 0.0 | 0.08 Other | | 0.008179 | | | 0.01 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: 112204 ave 112204 max 112204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224408 ave 224408 max 224408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224408 Ave neighs/atom = 112.204 Neighbor list builds = 0 Dangerous builds = 0 23741.2531774617 LAMMPS calculation completed d