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_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001 # For Simulator : LAMMPS 15 Jun 2023 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.5200136 3.5200136 3.5200136 Created orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200136 35.200136 35.200136) create_atoms CPU = 0.001 seconds Initial system volume: 43614.7135521241 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_445377835613_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair zbl, perpetual, trim from (2) attributes: half, newton on, cut 4 pair build: trim stencil: none bin: none (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.854 | 5.854 | 5.854 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17655.296 -17655.296 -17796.49 -17796.49 273.15 273.15 43614.714 43614.714 3457.8039 3457.8039 1000 -17512.581 -17512.581 -17651.767 -17651.767 269.26426 269.26426 43925.953 43925.953 -1329.0819 -1329.0819 Loop time of 11.0733 on 1 procs for 1000 steps with 4000 atoms Performance: 7.803 ns/day, 3.076 hours/ns, 90.308 timesteps/s, 361.230 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 | 10.903 | 10.903 | 10.903 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030646 | 0.030646 | 0.030646 | 0.0 | 0.28 Output | 0.0004932 | 0.0004932 | 0.0004932 | 0.0 | 0.00 Modify | 0.12621 | 0.12621 | 0.12621 | 0.0 | 1.14 Other | | 0.01323 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36000 ave 36000 max 36000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36000 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.206981899475, Press = -51.3377083016053 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.854 | 5.854 | 5.854 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17512.581 -17512.581 -17651.767 -17651.767 269.26426 269.26426 43925.953 43925.953 -1329.0819 -1329.0819 2000 -17510.725 -17510.725 -17649.432 -17649.432 268.33668 268.33668 43879.653 43879.653 506.37428 506.37428 Loop time of 11.6808 on 1 procs for 1000 steps with 4000 atoms Performance: 7.397 ns/day, 3.245 hours/ns, 85.610 timesteps/s, 342.442 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031497 | 0.031497 | 0.031497 | 0.0 | 0.27 Output | 5.5114e-05 | 5.5114e-05 | 5.5114e-05 | 0.0 | 0.00 Modify | 0.13393 | 0.13393 | 0.13393 | 0.0 | 1.15 Other | | 0.01434 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36000 ave 36000 max 36000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36000 Ave neighs/atom = 9 Neighbor list builds = 0 Dangerous builds = 0 43891.3864552065 LAMMPS calculation completed eted