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 = 3.5564776 3.5564776 3.5564776 Created orthogonal box = (0 0 0) to (35.564776 35.564776 35.564776) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564776 35.564776 35.564776) create_atoms CPU = 0.002 seconds Initial system volume: 44984.2231084184 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 = 11 11 11 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) = 50.98 | 50.98 | 50.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.223 44984.223 6215.0554 6215.0554 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46141 243.46141 45226.507 45226.507 1545.4118 1545.4118 Loop time of 125.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.691 ns/day, 34.741 hours/ns, 7.996 timesteps/s, 63.965 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.7 | 124.7 | 124.7 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052047 | 0.052047 | 0.052047 | 0.0 | 0.04 Output | 0.00023024 | 0.00023024 | 0.00023024 | 0.0 | 0.00 Modify | 0.28749 | 0.28749 | 0.28749 | 0.0 | 0.23 Other | | 0.03035 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 952000 ave 952000 max 952000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.904e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521275151274, Press = 178.154867756205 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.47 | 51.47 | 51.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46141 243.46141 45226.507 45226.507 1545.4118 1545.4118 2000 -58434.943 -58434.943 -58692.422 -58692.422 249.0249 249.0249 45246.051 45246.051 -586.93516 -586.93516 Loop time of 167.671 on 1 procs for 1000 steps with 8000 atoms Performance: 0.515 ns/day, 46.575 hours/ns, 5.964 timesteps/s, 47.712 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 | 167.3 | 167.3 | 167.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05248 | 0.05248 | 0.05248 | 0.0 | 0.03 Output | 8.7274e-05 | 8.7274e-05 | 8.7274e-05 | 0.0 | 0.00 Modify | 0.28496 | 0.28496 | 0.28496 | 0.0 | 0.17 Other | | 0.03226 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 973027 ave 973027 max 973027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94605e+06 ave 1.94605e+06 max 1.94605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946054 Ave neighs/atom = 243.25675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504506987937, Press = 11.418145632437 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.47 | 51.47 | 51.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58434.943 -58434.943 -58692.422 -58692.422 249.0249 249.0249 45246.051 45246.051 -586.93516 -586.93516 3000 -58433.423 -58433.423 -58695.327 -58695.327 253.3045 253.3045 45261.193 45261.193 -2143.4385 -2143.4385 Loop time of 169.225 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 47.007 hours/ns, 5.909 timesteps/s, 47.274 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 | 168.88 | 168.88 | 168.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050952 | 0.050952 | 0.050952 | 0.0 | 0.03 Output | 0.00013749 | 0.00013749 | 0.00013749 | 0.0 | 0.00 Modify | 0.26018 | 0.26018 | 0.26018 | 0.0 | 0.15 Other | | 0.0296 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 971579 ave 971579 max 971579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94316e+06 ave 1.94316e+06 max 1.94316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943158 Ave neighs/atom = 242.89475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.343287607321, Press = 5.41930132183602 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 51.47 | 51.47 | 51.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58433.423 -58433.423 -58695.327 -58695.327 253.3045 253.3045 45261.193 45261.193 -2143.4385 -2143.4385 4000 -58430.562 -58430.562 -58696.895 -58696.895 257.58712 257.58712 45240.721 45240.721 -221.62382 -221.62382 Loop time of 161.894 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.971 hours/ns, 6.177 timesteps/s, 49.415 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 | 161.57 | 161.57 | 161.57 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047872 | 0.047872 | 0.047872 | 0.0 | 0.03 Output | 7.9238e-05 | 7.9238e-05 | 7.9238e-05 | 0.0 | 0.00 Modify | 0.24533 | 0.24533 | 0.24533 | 0.0 | 0.15 Other | | 0.02746 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 970854 ave 970854 max 970854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94171e+06 ave 1.94171e+06 max 1.94171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941708 Ave neighs/atom = 242.7135 Neighbor list builds = 0 Dangerous builds = 0 45239.570846895 LAMMPS calculation completed