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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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_131642768288_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8996 3200.8996 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58275 246.58275 Loop time of 92.0487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.569 hours/ns, 10.864 timesteps/s, 43.455 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 | 91.883 | 91.883 | 91.883 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023888 | 0.023888 | 0.023888 | 0.0 | 0.03 Output | 0.00013343 | 0.00013343 | 0.00013343 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 0.14 Other | | 0.01492 | | | 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.60741974008, Press = -40.5923848976796 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58275 246.58275 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.811 44100.811 -1464.717 -1464.717 Loop time of 96.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.818 hours/ns, 10.358 timesteps/s, 41.432 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 | 96.386 | 96.386 | 96.386 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.02 Output | 8.8747e-05 | 8.8747e-05 | 8.8747e-05 | 0.0 | 0.00 Modify | 0.12462 | 0.12462 | 0.12462 | 0.0 | 0.13 Other | | 0.01192 | | | 0.01 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: 534770 ave 534770 max 534770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534770 Ave neighs/atom = 133.6925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94692334265, Press = -6.42588274852254 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.811 44100.811 -1464.717 -1464.717 3000 -17532.582 -17532.582 -17665.232 -17665.232 256.62095 256.62095 44117.286 44117.286 -1628.0868 -1628.0868 Loop time of 89.6055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.890 hours/ns, 11.160 timesteps/s, 44.640 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 | 89.462 | 89.462 | 89.462 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019822 | 0.019822 | 0.019822 | 0.0 | 0.02 Output | 8.2035e-05 | 8.2035e-05 | 8.2035e-05 | 0.0 | 0.00 Modify | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.13 Other | | 0.01061 | | | 0.01 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: 534958 ave 534958 max 534958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534958 Ave neighs/atom = 133.7395 Neighbor list builds = 0 Dangerous builds = 0 44069.4252907153 LAMMPS calculation completed