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 = 4.2905998 4.2905998 4.2905998 Created orthogonal box = (0 0 0) to (42.905998 42.905998 42.905998) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (42.905998 42.905998 42.905998) create_atoms CPU = 0.000 seconds Initial system volume: 78986.7124724339 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_048172193005_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 = 7.57778 ghost atom cutoff = 7.57778 binsize = 3.78889, 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2142.2527 -2142.2527 -2218.0001 -2218.0001 293.15 293.15 78986.712 78986.712 1024.3124 1024.3124 1000 -2077.6167 -2077.6167 -2152.676 -2152.676 290.48709 290.48709 83315.877 83315.877 105.62716 105.62716 Loop time of 1.88058 on 1 procs for 1000 steps with 2000 atoms Performance: 45.943 ns/day, 0.522 hours/ns, 531.752 timesteps/s, 1.064 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7473 | 1.7473 | 1.7473 | 0.0 | 92.91 Neigh | 0.051202 | 0.051202 | 0.051202 | 0.0 | 2.72 Comm | 0.012186 | 0.012186 | 0.012186 | 0.0 | 0.65 Output | 9.9146e-05 | 9.9146e-05 | 9.9146e-05 | 0.0 | 0.01 Modify | 0.063961 | 0.063961 | 0.063961 | 0.0 | 3.40 Other | | 0.005834 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 96860 ave 96860 max 96860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96860 Ave neighs/atom = 48.43 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 290.758855446656, Press = 30.6363328661638 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 = 7.57778 ghost atom cutoff = 7.57778 binsize = 3.78889, 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) = 3.322 | 3.322 | 3.322 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2077.6167 -2077.6167 -2152.676 -2152.676 290.48709 290.48709 83315.877 83315.877 105.62716 105.62716 2000 -2077.8135 -2077.8135 -2154.1227 -2154.1227 295.32425 295.32425 83156 83156 228.3722 228.3722 Loop time of 1.89752 on 1 procs for 1000 steps with 2000 atoms Performance: 45.533 ns/day, 0.527 hours/ns, 527.004 timesteps/s, 1.054 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.769 | 1.769 | 1.769 | 0.0 | 93.23 Neigh | 0.047402 | 0.047402 | 0.047402 | 0.0 | 2.50 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 0.63 Output | 6.923e-05 | 6.923e-05 | 6.923e-05 | 0.0 | 0.00 Modify | 0.0637 | 0.0637 | 0.0637 | 0.0 | 3.36 Other | | 0.005494 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 98084 ave 98084 max 98084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98084 Ave neighs/atom = 49.042 Neighbor list builds = 13 Dangerous builds = 0 83393.5977331868 LAMMPS calculation completed