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 = 4.0800535 4.0800535 4.0800535 Created orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) create_atoms CPU = 0.001 seconds Initial system volume: 67919.982409815 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.811 -15547.811 -15720.02 -15720.02 333.15 333.15 67919.982 67919.982 2708.1274 2708.1274 1000 -15364.474 -15364.474 -15535.948 -15535.948 331.72772 331.72772 69078.773 69078.773 923.15419 923.15419 Loop time of 20.7603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.767 hours/ns, 48.169 timesteps/s, 192.676 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.508 | 20.508 | 20.508 | 0.0 | 98.79 Neigh | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.35 Comm | 0.033697 | 0.033697 | 0.033697 | 0.0 | 0.16 Output | 0.00010055 | 0.00010055 | 0.00010055 | 0.0 | 0.00 Modify | 0.13116 | 0.13116 | 0.13116 | 0.0 | 0.63 Other | | 0.01465 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 892696 ave 892696 max 892696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892696 Ave neighs/atom = 223.174 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.002324835594, Press = -15.0470003568941 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15364.474 -15364.474 -15535.948 -15535.948 331.72772 331.72772 69078.773 69078.773 923.15419 923.15419 2000 -15372.923 -15372.923 -15544.757 -15544.757 332.42482 332.42482 69064.084 69064.084 1.90048 1.90048 Loop time of 20.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 4.161 ns/day, 5.767 hours/ns, 48.164 timesteps/s, 192.657 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.541 | 20.541 | 20.541 | 0.0 | 98.94 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 0.23 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 0.15 Output | 7.8056e-05 | 7.8056e-05 | 7.8056e-05 | 0.0 | 0.00 Modify | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.63 Other | | 0.01242 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 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: 893442 ave 893442 max 893442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893442 Ave neighs/atom = 223.3605 Neighbor list builds = 2 Dangerous builds = 0 69085.2913372144 LAMMPS calculation completed