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 = 4.0709491 4.0709491 4.0709491 Created orthogonal box = (0 0 0) to (40.709491 40.709491 40.709491) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.709491 40.709491 40.709491) create_atoms CPU = 0.001 seconds Initial system volume: 67466.3199780437 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_304347095149_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 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13324.96 -13324.96 -13476.493 -13476.493 293.15 293.15 67466.32 67466.32 2399.0287 2399.0287 1000 -13162.134 -13162.134 -13310.354 -13310.354 286.74186 286.74186 67909.176 67909.176 -209.60698 -209.60698 Loop time of 39.7275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.035 hours/ns, 25.171 timesteps/s, 100.686 katom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.569 | 39.569 | 39.569 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 0.04 Output | 0.00024991 | 0.00024991 | 0.00024991 | 0.0 | 0.00 Modify | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.32 Other | | 0.01424 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.084067861264, Press = -37.3973018912796 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 14 14 14 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) = 4.149 | 4.149 | 4.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13162.134 -13162.134 -13310.354 -13310.354 286.74186 286.74186 67909.176 67909.176 -209.60698 -209.60698 2000 -13162.862 -13162.862 -13312.675 -13312.675 289.82371 289.82371 67836.294 67836.294 223.35008 223.35008 Loop time of 41.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.619 hours/ns, 23.907 timesteps/s, 95.629 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 | 41.665 | 41.665 | 41.665 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 0.05 Output | 7.1774e-05 | 7.1774e-05 | 7.1774e-05 | 0.0 | 0.00 Modify | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.31 Other | | 0.01457 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4607 ave 4607 max 4607 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: 215976 ave 215976 max 215976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215976 Ave neighs/atom = 53.994 Neighbor list builds = 0 Dangerous builds = 0 67880.9585999866 LAMMPS calculation completed