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 = 4.089899 4.089899 4.089899 Created orthogonal box = (0 0 0) to (40.89899 40.89899 40.89899) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.89899 40.89899 40.89899) create_atoms CPU = 0.001 seconds Initial system volume: 68412.8580696019 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_504158228467_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 = 7.542 ghost atom cutoff = 7.542 binsize = 3.771, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11248.457 -11248.457 -11399.99 -11399.99 293.15 293.15 68412.858 68412.858 2365.7907 2365.7907 1000 -11088.409 -11088.409 -11243.035 -11243.035 299.13455 299.13455 69694.12 69694.12 -1259.7073 -1259.7073 Loop time of 20.8321 on 1 procs for 1000 steps with 4000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 48.003 timesteps/s, 192.011 katom-step/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.312 | 20.312 | 20.312 | 0.0 | 97.50 Neigh | 0.040691 | 0.040691 | 0.040691 | 0.0 | 0.20 Comm | 0.050808 | 0.050808 | 0.050808 | 0.0 | 0.24 Output | 6.3063e-05 | 6.3063e-05 | 6.3063e-05 | 0.0 | 0.00 Modify | 0.35934 | 0.35934 | 0.35934 | 0.0 | 1.72 Other | | 0.0695 | | | 0.33 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: 371700 ave 371700 max 371700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371700 Ave neighs/atom = 92.925 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 294.034435066927, Press = 26.4641212441565 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 = 7.542 ghost atom cutoff = 7.542 binsize = 3.771, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11088.409 -11088.409 -11243.035 -11243.035 299.13455 299.13455 69694.12 69694.12 -1259.7073 -1259.7073 2000 -11094.738 -11094.738 -11243.161 -11243.161 287.13552 287.13552 69593.949 69593.949 114.3755 114.3755 Loop time of 10.7353 on 1 procs for 1000 steps with 4000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.150 timesteps/s, 372.602 katom-step/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 0.32 Output | 6.1209e-05 | 6.1209e-05 | 6.1209e-05 | 0.0 | 0.00 Modify | 0.2088 | 0.2088 | 0.2088 | 0.0 | 1.94 Other | | 0.02268 | | | 0.21 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: 370720 ave 370720 max 370720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 370720 Ave neighs/atom = 92.68 Neighbor list builds = 0 Dangerous builds = 0 69605.924795351 LAMMPS calculation completed ed d