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 = 5.4321148 5.4321148 5.4321148 Created orthogonal box = (0 0 0) to (54.321148 54.321148 54.321148) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.321148 54.321148 54.321148) create_atoms CPU = 0.001 seconds Initial system volume: 160290.147365521 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_501246546792_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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36727.879 -36727.879 -37030.982 -37030.982 293.15 293.15 160290.15 160290.15 2019.7753 2019.7753 1000 -36411.326 -36411.326 -36719.341 -36719.341 297.90121 297.90121 161129.43 161129.43 -462.20055 -462.20055 Loop time of 18.9901 on 1 procs for 1000 steps with 8000 atoms Performance: 4.550 ns/day, 5.275 hours/ns, 52.659 timesteps/s, 421.272 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 0.12 Output | 0.0001341 | 0.0001341 | 0.0001341 | 0.0 | 0.00 Modify | 0.25208 | 0.25208 | 0.25208 | 0.0 | 1.33 Other | | 0.02542 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.060691685485, Press = 9.38280388213692 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36411.326 -36411.326 -36719.341 -36719.341 297.90121 297.90121 161129.43 161129.43 -462.20055 -462.20055 2000 -36411.54 -36411.54 -36721.441 -36721.441 299.7253 299.7253 160861.72 160861.72 1472.5433 1472.5433 Loop time of 18.7073 on 1 procs for 1000 steps with 8000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.455 timesteps/s, 427.640 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 | 18.426 | 18.426 | 18.426 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 0.11 Output | 7.6834e-05 | 7.6834e-05 | 7.6834e-05 | 0.0 | 0.00 Modify | 0.23945 | 0.23945 | 0.23945 | 0.0 | 1.28 Other | | 0.02021 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 223948 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 27.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060363926713, Press = 6.87944902398843 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 = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.626 | 4.626 | 4.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36411.54 -36411.54 -36721.441 -36721.441 299.7253 299.7253 160861.72 160861.72 1472.5433 1472.5433 3000 -36427.647 -36427.647 -36724.369 -36724.369 286.97941 286.97941 161126.7 161126.7 -287.17455 -287.17455 Loop time of 19.0432 on 1 procs for 1000 steps with 8000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.512 timesteps/s, 420.097 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 | 18.769 | 18.769 | 18.769 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 0.11 Output | 8.2265e-05 | 8.2265e-05 | 8.2265e-05 | 0.0 | 0.00 Modify | 0.2365 | 0.2365 | 0.2365 | 0.0 | 1.24 Other | | 0.01789 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 223964 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 27.9955 Neighbor list builds = 0 Dangerous builds = 0 161085.851292495 LAMMPS calculation completed