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 = 5.5599387 5.5599387 5.5599387 Created orthogonal box = (0 0 0) to (55.599387 55.599387 55.599387) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.599387 55.599387 55.599387) create_atoms CPU = 0.001 seconds Initial system volume: 171873.927712051 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_159753408472_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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, 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 -7283.8462 -7283.8462 -7425.0405 -7425.0405 273.15 273.15 171873.93 171873.93 877.4578 877.4578 1000 -7138.9491 -7138.9491 -7280.5126 -7280.5126 273.8641 273.8641 174915.77 174915.77 128.62992 128.62992 Loop time of 41.2536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.459 hours/ns, 24.240 timesteps/s, 96.961 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.572 | 40.572 | 40.572 | 0.0 | 98.35 Neigh | 0.46577 | 0.46577 | 0.46577 | 0.0 | 1.13 Comm | 0.057886 | 0.057886 | 0.057886 | 0.0 | 0.14 Output | 0.0001912 | 0.0001912 | 0.0001912 | 0.0 | 0.00 Modify | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.33 Other | | 0.02349 | | | 0.06 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: 2.55793e+06 ave 2.55793e+06 max 2.55793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557930 Ave neighs/atom = 639.4825 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.498379038588, Press = -7.71066229350071 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, 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 -7138.9491 -7138.9491 -7280.5126 -7280.5126 273.8641 273.8641 174915.77 174915.77 128.62992 128.62992 2000 -7137.3675 -7137.3675 -7279.3417 -7279.3417 274.65868 274.65868 175072.56 175072.56 -4.7241737 -4.7241737 Loop time of 43.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s, 91.337 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.984 | 42.984 | 42.984 | 0.0 | 98.15 Neigh | 0.59348 | 0.59348 | 0.59348 | 0.0 | 1.36 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 0.13 Output | 5.6386e-05 | 5.6386e-05 | 5.6386e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.32 Other | | 0.01986 | | | 0.05 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: 2.55662e+06 ave 2.55662e+06 max 2.55662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556616 Ave neighs/atom = 639.154 Neighbor list builds = 8 Dangerous builds = 0 175069.322317907 LAMMPS calculation completed