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_VellaChenStillinger_2017_Sn__SM_629915663723_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 6.303511 6.303511 6.303511 Created orthogonal box = (0 0 0) to (63.03511 63.03511 63.03511) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (63.03511 63.03511 63.03511) create_atoms CPU = 0.001 seconds Initial system volume: 250465.293264076 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_629915663723_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 = 19 19 19 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) = 14.29 | 14.29 | 14.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25494.717 -25494.717 -25756.462 -25756.462 253.15 253.15 250465.29 250465.29 1116.224 1116.224 1000 -25211.871 -25211.871 -25476.761 -25476.761 256.19154 256.19154 252960.66 252960.66 -94.355373 -94.355373 Loop time of 17.2408 on 1 procs for 1000 steps with 8000 atoms Performance: 5.011 ns/day, 4.789 hours/ns, 58.002 timesteps/s, 464.016 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027291 | 0.027291 | 0.027291 | 0.0 | 0.16 Output | 0.00015266 | 0.00015266 | 0.00015266 | 0.0 | 0.00 Modify | 0.24286 | 0.24286 | 0.24286 | 0.0 | 1.41 Other | | 0.02411 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145859443107, Press = -14.654448029375 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.5 | 14.5 | 14.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25211.871 -25211.871 -25476.761 -25476.761 256.19154 256.19154 252960.66 252960.66 -94.355373 -94.355373 2000 -25235.412 -25235.412 -25497.582 -25497.582 253.56139 253.56139 252882.89 252882.89 -241.47201 -241.47201 Loop time of 21.7004 on 1 procs for 1000 steps with 8000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s, 368.656 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.374 | 21.374 | 21.374 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029843 | 0.029843 | 0.029843 | 0.0 | 0.14 Output | 9.9667e-05 | 9.9667e-05 | 9.9667e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 1.24 Other | | 0.02737 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144857 ave 144857 max 144857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289714 ave 289714 max 289714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289714 Ave neighs/atom = 36.21425 Neighbor list builds = 0 Dangerous builds = 0 252789.066340477 LAMMPS calculation completed