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_CuiGaoCui_2012_LiSi__SM_562938628131_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535 Created orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535) create_atoms CPU = 0.000 seconds Initial system volume: 41144.1451552659 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_562938628131_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) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3208.5132 -3208.5132 -3294.5961 -3294.5961 333.15 333.15 41144.145 41144.145 2234.7436 2234.7436 1000 -3118.9096 -3118.9096 -3204.1434 -3204.1434 329.86357 329.86357 43177.178 43177.178 -103.53101 -103.53101 Loop time of 22.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.938 timesteps/s, 87.876 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 | 22.55 | 22.55 | 22.55 | 0.0 | 99.08 Neigh | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.57 Comm | 0.013588 | 0.013588 | 0.013588 | 0.0 | 0.06 Output | 7.1104e-05 | 7.1104e-05 | 7.1104e-05 | 0.0 | 0.00 Modify | 0.060165 | 0.060165 | 0.060165 | 0.0 | 0.26 Other | | 0.005512 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119156 ave 119156 max 119156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119156 Ave neighs/atom = 59.578 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 330.036672296253, Press = -25.4326102912752 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3118.9096 -3118.9096 -3204.1434 -3204.1434 329.86357 329.86357 43177.178 43177.178 -103.53101 -103.53101 2000 -3121.0746 -3121.0746 -3205.2358 -3205.2358 325.71284 325.71284 43243.194 43243.194 -301.91542 -301.91542 Loop time of 23.5751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.549 hours/ns, 42.418 timesteps/s, 84.835 katom-step/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.353 | 23.353 | 23.353 | 0.0 | 99.06 Neigh | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.59 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 0.06 Output | 6.1525e-05 | 6.1525e-05 | 6.1525e-05 | 0.0 | 0.00 Modify | 0.063632 | 0.063632 | 0.063632 | 0.0 | 0.27 Other | | 0.005758 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119228 ave 119228 max 119228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119228 Ave neighs/atom = 59.614 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.269260755851, Press = -5.40006231967934 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3121.0746 -3121.0746 -3205.2358 -3205.2358 325.71284 325.71284 43243.194 43243.194 -301.91542 -301.91542 3000 -3117.6039 -3117.6039 -3204.9734 -3204.9734 338.12907 338.12907 43084.732 43084.732 219.33958 219.33958 Loop time of 29.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 2.976 ns/day, 8.065 hours/ns, 34.441 timesteps/s, 68.882 katom-step/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.714 | 28.714 | 28.714 | 0.0 | 98.89 Neigh | 0.19248 | 0.19248 | 0.19248 | 0.0 | 0.66 Comm | 0.021109 | 0.021109 | 0.021109 | 0.0 | 0.07 Output | 6.372e-05 | 6.372e-05 | 6.372e-05 | 0.0 | 0.00 Modify | 0.10092 | 0.10092 | 0.10092 | 0.0 | 0.35 Other | | 0.006878 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59523 ave 59523 max 59523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523 Neighbor list builds = 26 Dangerous builds = 0 43145.3285198496 LAMMPS calculation completed