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 = 3.9200001 3.9200001 3.9200001 Created orthogonal box = (0 0 0) to (39.200001 39.200001 39.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200001 39.200001 39.200001) create_atoms CPU = 0.001 seconds Initial system volume: 60236.2920666355 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_757342646688_000#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60236.292 60236.292 3053.5423 3053.5423 1000 -22734.835 -22734.835 -22905.551 -22905.551 330.26142 330.26142 60689.908 60689.908 -451.77263 -451.77263 Loop time of 4.5568 on 1 procs for 1000 steps with 4000 atoms Performance: 18.961 ns/day, 1.266 hours/ns, 219.452 timesteps/s, 877.809 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 | 4.3848 | 4.3848 | 4.3848 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.50 Output | 6.4872e-05 | 6.4872e-05 | 6.4872e-05 | 0.0 | 0.00 Modify | 0.13681 | 0.13681 | 0.13681 | 0.0 | 3.00 Other | | 0.0125 | | | 0.27 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.338298439372, Press = -21.8058920915158 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22734.835 -22734.835 -22905.551 -22905.551 330.26142 330.26142 60689.908 60689.908 -451.77263 -451.77263 2000 -22723.857 -22723.857 -22897.313 -22897.313 335.5609 335.5609 60726.02 60726.02 -1070.7232 -1070.7232 Loop time of 7.88239 on 1 procs for 1000 steps with 4000 atoms Performance: 10.961 ns/day, 2.190 hours/ns, 126.865 timesteps/s, 507.460 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 | 7.713 | 7.713 | 7.713 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022385 | 0.022385 | 0.022385 | 0.0 | 0.28 Output | 6.948e-05 | 6.948e-05 | 6.948e-05 | 0.0 | 0.00 Modify | 0.1351 | 0.1351 | 0.1351 | 0.0 | 1.71 Other | | 0.01184 | | | 0.15 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: 410746 ave 410746 max 410746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410746 Ave neighs/atom = 102.6865 Neighbor list builds = 0 Dangerous builds = 0 60689.9492652538 LAMMPS calculation completed