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 = 4.9091222 4.9091222 4.9091222 Created orthogonal box = (0 0 0) to (49.091222 49.091222 49.091222) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.091222 49.091222 49.091222) create_atoms CPU = 0.001 seconds Initial system volume: 118307.297555558 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_699137396381_005#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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7968.4831 -7968.4831 -8120.0157 -8120.0157 293.15 293.15 118307.3 118307.3 1368.0903 1368.0903 1000 -7853.779 -7853.779 -8003.4535 -8003.4535 289.55544 289.55544 121113.65 121113.65 -337.11528 -337.11528 Loop time of 4.50097 on 1 procs for 1000 steps with 4000 atoms Performance: 19.196 ns/day, 1.250 hours/ns, 222.174 timesteps/s, 888.698 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 | 4.2647 | 4.2647 | 4.2647 | 0.0 | 94.75 Neigh | 0.048213 | 0.048213 | 0.048213 | 0.0 | 1.07 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 3.32 Other | | 0.01277 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 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: 244096 ave 244096 max 244096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244096 Ave neighs/atom = 61.024 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.628901947842, Press = -18.0786235579108 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 = 7.687316 ghost atom cutoff = 7.687316 binsize = 3.843658, bins = 13 13 13 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) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7853.779 -7853.779 -8003.4535 -8003.4535 289.55544 289.55544 121113.65 121113.65 -337.11528 -337.11528 2000 -7847.6633 -7847.6633 -7995.9231 -7995.9231 286.81871 286.81871 121106.93 121106.93 131.18819 131.18819 Loop time of 3.72076 on 1 procs for 1000 steps with 4000 atoms Performance: 23.221 ns/day, 1.034 hours/ns, 268.762 timesteps/s, 1.075 Matom-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 | 3.5264 | 3.5264 | 3.5264 | 0.0 | 94.78 Neigh | 0.037641 | 0.037641 | 0.037641 | 0.0 | 1.01 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.56 Output | 6.1675e-05 | 6.1675e-05 | 6.1675e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 3.36 Other | | 0.011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 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: 242390 ave 242390 max 242390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242390 Ave neighs/atom = 60.5975 Neighbor list builds = 4 Dangerous builds = 0 121192.49437642 LAMMPS calculation completed