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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.5 40.5 40.5) create_atoms CPU = 0.001 seconds Initial system volume: 66430.1248533504 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_971738391444_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13260.467 -13260.467 -13412 -13412 293.15 293.15 66430.125 66430.125 2436.4589 2436.4589 1000 -13097.565 -13097.565 -13252.61 -13252.61 299.94648 299.94648 67043.923 67043.923 494.23998 494.23998 Loop time of 71.9399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.983 hours/ns, 13.900 timesteps/s, 55.602 katom-step/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.732 | 71.732 | 71.732 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03224 | 0.03224 | 0.03224 | 0.0 | 0.04 Output | 8.037e-05 | 8.037e-05 | 8.037e-05 | 0.0 | 0.00 Modify | 0.16124 | 0.16124 | 0.16124 | 0.0 | 0.22 Other | | 0.01448 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.501561938295, Press = -35.2520855592052 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13097.565 -13097.565 -13252.61 -13252.61 299.94648 299.94648 67043.923 67043.923 494.23998 494.23998 2000 -13107.259 -13107.259 -13257.896 -13257.896 291.41807 291.41807 67132.632 67132.632 -858.16826 -858.16826 Loop time of 72.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.010 hours/ns, 13.882 timesteps/s, 55.528 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.86 | 71.86 | 71.86 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 0.03 Output | 0.00033797 | 0.00033797 | 0.00033797 | 0.0 | 0.00 Modify | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.19 Other | | 0.01662 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 324234 ave 324234 max 324234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324234 Ave neighs/atom = 81.0585 Neighbor list builds = 0 Dangerous builds = 0 67060.5417276358 LAMMPS calculation completed d