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 = 6.5814195 6.5814195 6.5814195 Created orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195) create_atoms CPU = 0.001 seconds Initial system volume: 285074.72533011 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_129364204512_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24795.081 -24795.081 -25077.505 -25077.505 273.15 273.15 285074.73 285074.73 1058.1838 1058.1838 1000 -24484.753 -24484.753 -24766.961 -24766.961 272.94083 272.94083 286861.75 286861.75 -102.8173 -102.8173 Loop time of 26.7581 on 1 procs for 1000 steps with 8000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.372 timesteps/s, 298.974 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.339 | 26.339 | 26.339 | 0.0 | 98.43 Neigh | 0.060466 | 0.060466 | 0.060466 | 0.0 | 0.23 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 0.14 Output | 9.7924e-05 | 9.7924e-05 | 9.7924e-05 | 0.0 | 0.00 Modify | 0.27998 | 0.27998 | 0.27998 | 0.0 | 1.05 Other | | 0.04046 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6699 ave 6699 max 6699 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: 284722 ave 284722 max 284722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284722 Ave neighs/atom = 35.59025 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 272.336677567791, Press = -7.9310561226329 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 = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24484.753 -24484.753 -24766.961 -24766.961 272.94083 272.94083 286861.75 286861.75 -102.8173 -102.8173 2000 -24499.908 -24499.908 -24783.747 -24783.747 274.51869 274.51869 286825.96 286825.96 -274.67664 -274.67664 Loop time of 26.4983 on 1 procs for 1000 steps with 8000 atoms Performance: 3.261 ns/day, 7.361 hours/ns, 37.738 timesteps/s, 301.907 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.13 | 26.13 | 26.13 | 0.0 | 98.61 Neigh | 0.059561 | 0.059561 | 0.059561 | 0.0 | 0.22 Comm | 0.030189 | 0.030189 | 0.030189 | 0.0 | 0.11 Output | 7.8407e-05 | 7.8407e-05 | 7.8407e-05 | 0.0 | 0.00 Modify | 0.25541 | 0.25541 | 0.25541 | 0.0 | 0.96 Other | | 0.02306 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6699 ave 6699 max 6699 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: 284320 ave 284320 max 284320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284320 Ave neighs/atom = 35.54 Neighbor list builds = 4 Dangerous builds = 0 286547.105669545 LAMMPS calculation completed d d