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 = 4.0333018 4.0333018 4.0333018 Created orthogonal box = (0 0 0) to (40.333018 40.333018 40.333018) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.333018 40.333018 40.333018) create_atoms CPU = 0.000 seconds Initial system volume: 65611.8336561544 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_577453891941_005#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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13306.613 -13306.613 -13478.822 -13478.822 333.15 333.15 65611.834 65611.834 2803.4255 2803.4255 1000 -13113.252 -13113.252 -13285.566 -13285.566 333.35447 333.35447 67041.344 67041.344 1283.7064 1283.7064 Loop time of 12.747 on 1 procs for 1000 steps with 4000 atoms Performance: 6.778 ns/day, 3.541 hours/ns, 78.450 timesteps/s, 313.799 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 | 12.544 | 12.544 | 12.544 | 0.0 | 98.41 Neigh | 0.017779 | 0.017779 | 0.017779 | 0.0 | 0.14 Comm | 0.032789 | 0.032789 | 0.032789 | 0.0 | 0.26 Output | 0.0001346 | 0.0001346 | 0.0001346 | 0.0 | 0.00 Modify | 0.13794 | 0.13794 | 0.13794 | 0.0 | 1.08 Other | | 0.01451 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 589834 ave 589834 max 589834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589834 Ave neighs/atom = 147.4585 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.887740014233, Press = 60.5631323524319 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13113.252 -13113.252 -13285.566 -13285.566 333.35447 333.35447 67041.344 67041.344 1283.7064 1283.7064 2000 -13115.146 -13115.146 -13288.379 -13288.379 335.13244 335.13244 67088.573 67088.573 441.9599 441.9599 Loop time of 12.486 on 1 procs for 1000 steps with 4000 atoms Performance: 6.920 ns/day, 3.468 hours/ns, 80.090 timesteps/s, 320.360 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 | 12.3 | 12.3 | 12.3 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 0.25 Output | 5.2288e-05 | 5.2288e-05 | 5.2288e-05 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 1.13 Other | | 0.01369 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 592042 ave 592042 max 592042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592042 Ave neighs/atom = 148.0105 Neighbor list builds = 0 Dangerous builds = 0 67106.8360414227 LAMMPS calculation completed d