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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.2528701086 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_478967255435_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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.467 -13288.467 -13440 -13440 293.15 293.15 66167.253 66167.253 2446.1225 2446.1225 1000 -13122.625 -13122.625 -13274.467 -13274.467 293.74884 293.74884 67461.954 67461.954 -460.90425 -460.90425 Loop time of 80.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.412 hours/ns, 12.394 timesteps/s, 49.576 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 | 80.479 | 80.479 | 80.479 | 0.0 | 99.75 Neigh | 0.011785 | 0.011785 | 0.011785 | 0.0 | 0.01 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 0.04 Output | 0.00015143 | 0.00015143 | 0.00015143 | 0.0 | 0.00 Modify | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.18 Other | | 0.01724 | | | 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: 323388 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 80.847 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 293.691685950169, Press = 22.0307158264642 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13122.625 -13122.625 -13274.467 -13274.467 293.74884 293.74884 67461.954 67461.954 -460.90425 -460.90425 2000 -13136.836 -13136.836 -13288.097 -13288.097 292.62511 292.62511 67393.254 67393.254 -722.70137 -722.70137 Loop time of 80.0139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.226 hours/ns, 12.498 timesteps/s, 49.991 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 | 79.83 | 79.83 | 79.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02544 | 0.02544 | 0.02544 | 0.0 | 0.03 Output | 8.6703e-05 | 8.6703e-05 | 8.6703e-05 | 0.0 | 0.00 Modify | 0.14207 | 0.14207 | 0.14207 | 0.0 | 0.18 Other | | 0.01616 | | | 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: 323166 ave 323166 max 323166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323166 Ave neighs/atom = 80.7915 Neighbor list builds = 0 Dangerous builds = 0 67368.8983188232 LAMMPS calculation completed