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 = 6.0701529 6.0701529 6.0701529 Created orthogonal box = (0 0 0) to (60.701529 60.701529 60.701529) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (60.701529 60.701529 60.701529) create_atoms CPU = 0.001 seconds Initial system volume: 223665.440515879 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_497591319122_004#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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.29805, bins = 6 6 6 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6791.5606 -6791.5606 -6922.4167 -6922.4167 253.15 253.15 223665.44 223665.44 624.90615 624.90615 1000 -6655.322 -6655.322 -6788.1373 -6788.1373 256.94027 256.94027 227400.18 227400.18 167.85662 167.85662 Loop time of 55.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.361 hours/ns, 18.084 timesteps/s, 72.334 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.601 | 54.601 | 54.601 | 0.0 | 98.74 Neigh | 0.46037 | 0.46037 | 0.46037 | 0.0 | 0.83 Comm | 0.059281 | 0.059281 | 0.059281 | 0.0 | 0.11 Output | 0.00015406 | 0.00015406 | 0.00015406 | 0.0 | 0.00 Modify | 0.15661 | 0.15661 | 0.15661 | 0.0 | 0.28 Other | | 0.02138 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55573e+06 ave 2.55573e+06 max 2.55573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555726 Ave neighs/atom = 638.9315 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 254.227633500764, Press = -0.197324195714506 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.29805, bins = 6 6 6 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) = 16.42 | 16.42 | 16.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6655.322 -6655.322 -6788.1373 -6788.1373 256.94027 256.94027 227400.18 227400.18 167.85662 167.85662 2000 -6653.9986 -6653.9986 -6783.3609 -6783.3609 250.26017 250.26017 227585.7 227585.7 120.4663 120.4663 Loop time of 55.0963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.305 hours/ns, 18.150 timesteps/s, 72.600 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 | 54.472 | 54.472 | 54.472 | 0.0 | 98.87 Neigh | 0.40425 | 0.40425 | 0.40425 | 0.0 | 0.73 Comm | 0.056492 | 0.056492 | 0.056492 | 0.0 | 0.10 Output | 8.1914e-05 | 8.1914e-05 | 8.1914e-05 | 0.0 | 0.00 Modify | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.26 Other | | 0.01787 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 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: 2.55857e+06 ave 2.55857e+06 max 2.55857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558574 Ave neighs/atom = 639.6435 Neighbor list builds = 6 Dangerous builds = 0 227774.338498098 LAMMPS calculation completed