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 = 3.9756741 3.9756741 3.9756741 Created orthogonal box = (0 0 0) to (39.756741 39.756741 39.756741) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.756741 39.756741 39.756741) create_atoms CPU = 0.000 seconds Initial system volume: 62839.4444684079 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_946831081299_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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, 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 -21893.327 -21893.327 -22024.183 -22024.183 253.15 253.15 62839.444 62839.444 2224.2583 2224.2583 1000 -21764.962 -21764.962 -21894.553 -21894.553 250.70295 250.70295 63205.978 63205.978 1831.4809 1831.4809 Loop time of 8.02967 on 1 procs for 1000 steps with 4000 atoms Performance: 10.760 ns/day, 2.230 hours/ns, 124.538 timesteps/s, 498.152 katom-step/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8262 | 7.8262 | 7.8262 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035522 | 0.035522 | 0.035522 | 0.0 | 0.44 Output | 9.8665e-05 | 9.8665e-05 | 9.8665e-05 | 0.0 | 0.00 Modify | 0.14889 | 0.14889 | 0.14889 | 0.0 | 1.85 Other | | 0.01895 | | | 0.24 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 = 253.180098487857, Press = 39.3618503971552 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, 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 -21764.962 -21764.962 -21894.553 -21894.553 250.70295 250.70295 63205.978 63205.978 1831.4809 1831.4809 2000 -21765.201 -21765.201 -21895.426 -21895.426 251.92949 251.92949 63247.638 63247.638 329.16425 329.16425 Loop time of 11.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.615 timesteps/s, 334.462 katom-step/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.746 | 11.746 | 11.746 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020574 | 0.020574 | 0.020574 | 0.0 | 0.17 Output | 4.9674e-05 | 4.9674e-05 | 4.9674e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 1.53 Other | | 0.00995 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 536228 ave 536228 max 536228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536228 Ave neighs/atom = 134.057 Neighbor list builds = 0 Dangerous builds = 0 63256.7599850745 LAMMPS calculation completed d