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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) create_atoms CPU = 0.000 seconds Reading MEAM library file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAdBrZ0/library.meam with DATE: 2012-06-29 Reading MEAM potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXAdBrZ0/AlSiMgCuFe.meam with DATE: 2012-06-29 Initial system volume: 23173.4738848457 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_656517352485_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 ghost atom cutoff = 7 binsize = 3.5, 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) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4168 -8489.4168 -8559.9963 -8559.9963 273.15 273.15 23173.474 23173.474 3253.1873 3253.1873 1000 -8424.6234 -8424.6234 -8494.054 -8494.054 268.70325 268.70325 23452.722 23452.722 1100.9447 1100.9447 Loop time of 39.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.911 hours/ns, 25.458 timesteps/s, 50.915 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.19 | 39.19 | 39.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 0.04 Output | 8.555e-05 | 8.555e-05 | 8.555e-05 | 0.0 | 0.00 Modify | 0.066911 | 0.066911 | 0.066911 | 0.0 | 0.17 Other | | 0.007454 | | | 0.02 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: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203628184255, Press = 139.03708192812 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8424.6234 -8424.6234 -8494.054 -8494.054 268.70325 268.70325 23452.722 23452.722 1100.9447 1100.9447 2000 -8422.5075 -8422.5075 -8492.741 -8492.741 271.81059 271.81059 23484.388 23484.388 -615.35272 -615.35272 Loop time of 69.8276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.397 hours/ns, 14.321 timesteps/s, 28.642 katom-step/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.661 | 69.661 | 69.661 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073408 | 0.073408 | 0.073408 | 0.0 | 0.11 Output | 4.2469e-05 | 4.2469e-05 | 4.2469e-05 | 0.0 | 0.00 Modify | 0.086124 | 0.086124 | 0.086124 | 0.0 | 0.12 Other | | 0.007397 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122912 ave 122912 max 122912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245824 ave 245824 max 245824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245824 Ave neighs/atom = 122.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435071250997, Press = 5.24007823628429 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.79 | 13.79 | 13.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8422.5075 -8422.5075 -8492.741 -8492.741 271.81059 271.81059 23484.388 23484.388 -615.35272 -615.35272 3000 -8419.966 -8419.966 -8491.5704 -8491.5704 277.11622 277.11622 23482.63 23482.63 -109.74631 -109.74631 Loop time of 82.6181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.949 hours/ns, 12.104 timesteps/s, 24.208 katom-step/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.196 | 82.196 | 82.196 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079967 | 0.079967 | 0.079967 | 0.0 | 0.10 Output | 0.0062054 | 0.0062054 | 0.0062054 | 0.0 | 0.01 Modify | 0.32771 | 0.32771 | 0.32771 | 0.0 | 0.40 Other | | 0.008368 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122569 ave 122569 max 122569 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245138 ave 245138 max 245138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245138 Ave neighs/atom = 122.569 Neighbor list builds = 0 Dangerous builds = 0 23479.9053149175 LAMMPS calculation completed