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 = 3.8903564 3.8903564 3.8903564 Created orthogonal box = (0 0 0) to (38.903564 38.903564 38.903564) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.903564 38.903564 38.903564) create_atoms CPU = 0.001 seconds Initial system volume: 58880.0479922402 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_870117231765_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 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 7.528 | 7.528 | 7.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15498.789 -15498.789 -15639.983 -15639.983 273.15 273.15 58880.048 58880.048 2561.3174 2561.3174 1000 -15353.569 -15353.569 -15494.437 -15494.437 272.51882 272.51882 59638.955 59638.955 -390.19398 -390.19398 Loop time of 19.4298 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.467 timesteps/s, 205.869 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 | 19.255 | 19.255 | 19.255 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 0.20 Output | 0.00015051 | 0.00015051 | 0.00015051 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.63 Other | | 0.01398 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.686393072064, Press = -8.58164671729381 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 7.525 | 7.525 | 7.525 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15353.569 -15353.569 -15494.437 -15494.437 272.51882 272.51882 59638.955 59638.955 -390.19398 -390.19398 2000 -15356.795 -15356.795 -15495.274 -15495.274 267.89884 267.89884 59621.11 59621.11 -133.25021 -133.25021 Loop time of 21.1742 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.882 hours/ns, 47.227 timesteps/s, 188.909 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.004 | 21.004 | 21.004 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035876 | 0.035876 | 0.035876 | 0.0 | 0.17 Output | 9.2674e-05 | 9.2674e-05 | 9.2674e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.57 Other | | 0.01294 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10166 ave 10166 max 10166 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: 1.02419e+06 ave 1.02419e+06 max 1.02419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1024192 Ave neighs/atom = 256.048 Neighbor list builds = 0 Dangerous builds = 0 59629.8204090919 LAMMPS calculation completed