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 = 4.0501996 4.0501996 4.0501996 Created orthogonal box = (0 0 0) to (40.501996 40.501996 40.501996) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.501996 40.501996 40.501996) create_atoms CPU = 0.000 seconds Initial system volume: 66439.9486729232 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_060567868558_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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14158.138 -14158.138 -14320.009 -14320.009 313.15 313.15 66439.949 66439.949 2602.2625 2602.2625 1000 -13979.939 -13979.939 -14138.317 -14138.317 306.39308 306.39308 69764.81 69764.81 423.32351 423.32351 Loop time of 11.3636 on 1 procs for 1000 steps with 4000 atoms Performance: 7.603 ns/day, 3.157 hours/ns, 88.000 timesteps/s, 352.002 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 | 10.997 | 10.997 | 10.997 | 0.0 | 96.78 Neigh | 0.18946 | 0.18946 | 0.18946 | 0.0 | 1.67 Comm | 0.031028 | 0.031028 | 0.031028 | 0.0 | 0.27 Output | 8.5721e-05 | 8.5721e-05 | 8.5721e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 1.16 Other | | 0.01403 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7858 ave 7858 max 7858 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: 562190 ave 562190 max 562190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562190 Ave neighs/atom = 140.5475 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.601515382643, Press = 25.2485773000074 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 = 8.4039287 ghost atom cutoff = 8.4039287 binsize = 4.2019644, bins = 10 10 10 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) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13979.939 -13979.939 -14138.317 -14138.317 306.39308 306.39308 69764.81 69764.81 423.32351 423.32351 2000 -13964.815 -13964.815 -14128.902 -14128.902 317.43777 317.43777 69831.846 69831.846 998.17184 998.17184 Loop time of 11.6067 on 1 procs for 1000 steps with 4000 atoms Performance: 7.444 ns/day, 3.224 hours/ns, 86.157 timesteps/s, 344.628 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 | 11.265 | 11.265 | 11.265 | 0.0 | 97.06 Neigh | 0.16065 | 0.16065 | 0.16065 | 0.0 | 1.38 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 0.27 Output | 6.411e-05 | 6.411e-05 | 6.411e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 1.17 Other | | 0.01366 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7868 ave 7868 max 7868 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: 562742 ave 562742 max 562742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562742 Ave neighs/atom = 140.6855 Neighbor list builds = 9 Dangerous builds = 0 69990.5628851083 LAMMPS calculation completed