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 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.2521387954 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/MO_793141037706_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66167.252 66167.252 2446.1451 2446.1451 1000 -13122.625 -13122.625 -13274.467 -13274.467 293.74884 293.74884 67461.954 67461.954 -460.90473 -460.90473 Loop time of 97.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.991 hours/ns, 10.291 timesteps/s, 41.165 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 | 96.969 | 96.969 | 96.969 | 0.0 | 99.79 Neigh | 0.022678 | 0.022678 | 0.022678 | 0.0 | 0.02 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.03 Output | 0.00030547 | 0.00030547 | 0.00030547 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.13 Other | | 0.01804 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6083 ave 6083 max 6083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538930 ave 538930 max 538930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538930 Ave neighs/atom = 134.7325 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.691686134173, Press = 22.0307130020302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13122.625 -13122.625 -13274.467 -13274.467 293.74884 293.74884 67461.954 67461.954 -460.90473 -460.90473 2000 -13136.836 -13136.836 -13288.097 -13288.097 292.62547 292.62547 67393.261 67393.261 -722.74893 -722.74893 Loop time of 118.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.903 hours/ns, 8.442 timesteps/s, 33.769 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 | 118.28 | 118.28 | 118.28 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.02 Output | 0.00018807 | 0.00018807 | 0.00018807 | 0.0 | 0.00 Modify | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.11 Other | | 0.01701 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538962 ave 538962 max 538962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538962 Ave neighs/atom = 134.7405 Neighbor list builds = 0 Dangerous builds = 0 67368.8983847998 LAMMPS calculation completed