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 = 3.869337 3.869337 3.869337 Created orthogonal box = (0 0 0) to (38.69337 38.69337 38.69337) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.69337 38.69337 38.69337) create_atoms CPU = 0.001 seconds Initial system volume: 57930.8193815293 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_042691367780_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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, 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 -12694.536 -12694.536 -12825.392 -12825.392 253.15 253.15 57930.819 57930.819 2412.6603 2412.6603 1000 -12568.103 -12568.103 -12698.739 -12698.739 252.72371 252.72371 58673.326 58673.326 457.57621 457.57621 Loop time of 11.4948 on 1 procs for 1000 steps with 4000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.996 timesteps/s, 347.982 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 | 11.31 | 11.31 | 11.31 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032533 | 0.032533 | 0.032533 | 0.0 | 0.28 Output | 0.00010064 | 0.00010064 | 0.00010064 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.20 Other | | 0.01459 | | | 0.13 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.712418878766, Press = 8.154513718046 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12568.103 -12568.103 -12698.739 -12698.739 252.72371 252.72371 58673.326 58673.326 457.57621 457.57621 2000 -12559.931 -12559.931 -12690.709 -12690.709 252.99794 252.99794 58776.301 58776.301 -1270.0337 -1270.0337 Loop time of 12.4146 on 1 procs for 1000 steps with 4000 atoms Performance: 6.960 ns/day, 3.449 hours/ns, 80.550 timesteps/s, 322.201 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 | 12.229 | 12.229 | 12.229 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031504 | 0.031504 | 0.031504 | 0.0 | 0.25 Output | 7.3188e-05 | 7.3188e-05 | 7.3188e-05 | 0.0 | 0.00 Modify | 0.14091 | 0.14091 | 0.14091 | 0.0 | 1.14 Other | | 0.01361 | | | 0.11 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: 606084 ave 606084 max 606084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606084 Ave neighs/atom = 151.521 Neighbor list builds = 0 Dangerous builds = 0 58712.8049805401 LAMMPS calculation completed ed