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 = 4.0397985 4.0397985 4.0397985 Created orthogonal box = (0 0 0) to (40.397985 40.397985 40.397985) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.397985 40.397985 40.397985) create_atoms CPU = 0.001 seconds Initial system volume: 65929.3958058168 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_279544746097_004#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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 7 7 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11422.508 -11422.508 -11553.364 -11553.364 253.15 253.15 65929.396 65929.396 2119.9812 2119.9812 1000 -11291.729 -11291.729 -11422.324 -11422.324 252.64376 252.64376 66483.638 66483.638 1307.1334 1307.1334 Loop time of 20.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.802 hours/ns, 47.875 timesteps/s, 191.500 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.697 | 20.697 | 20.697 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043627 | 0.043627 | 0.043627 | 0.0 | 0.21 Output | 0.0001376 | 0.0001376 | 0.0001376 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.61 Other | | 0.01935 | | | 0.09 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: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.527899874254, Press = 43.0475043747113 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 = 11.77941 ghost atom cutoff = 11.77941 binsize = 5.889705, bins = 7 7 7 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) = 9.817 | 9.817 | 9.817 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11291.729 -11291.729 -11422.324 -11422.324 252.64376 252.64376 66483.638 66483.638 1307.1334 1307.1334 2000 -11284.36 -11284.36 -11417.316 -11417.316 257.21164 257.21164 66564.217 66564.217 650.38463 650.38463 Loop time of 20.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.813 timesteps/s, 195.254 katom-step/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042161 | 0.042161 | 0.042161 | 0.0 | 0.21 Output | 7.3959e-05 | 7.3959e-05 | 7.3959e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.69 Other | | 0.01821 | | | 0.09 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: 1.5943e+06 ave 1.5943e+06 max 1.5943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1594300 Ave neighs/atom = 398.575 Neighbor list builds = 0 Dangerous builds = 0 66611.0381442012 LAMMPS calculation completed d