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 = 3.5192945 3.5192945 3.5192945 Created orthogonal box = (0 0 0) to (35.192945 35.192945 35.192945) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.192945 35.192945 35.192945) create_atoms CPU = 0.001 seconds Initial system volume: 43587.9874368387 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17626.76 -17626.76 -17798.969 -17798.969 333.15 333.15 43587.987 43587.987 4219.9805 4219.9805 1000 -17446.212 -17446.212 -17615.942 -17615.942 328.35473 328.35473 43533.571 43533.571 3179.4565 3179.4565 Loop time of 10.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 8.388 ns/day, 2.861 hours/ns, 97.081 timesteps/s, 388.322 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 | 10.123 | 10.123 | 10.123 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 0.31 Output | 8.1874e-05 | 8.1874e-05 | 8.1874e-05 | 0.0 | 0.00 Modify | 0.13187 | 0.13187 | 0.13187 | 0.0 | 1.28 Other | | 0.01414 | | | 0.14 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604879346029, Press = 111.340498422991 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17446.212 -17446.212 -17615.942 -17615.942 328.35473 328.35473 43533.571 43533.571 3179.4565 3179.4565 2000 -17443.731 -17443.731 -17610.037 -17610.037 321.73149 321.73149 43578.179 43578.179 1577.7584 1577.7584 Loop time of 10.3716 on 1 procs for 1000 steps with 4000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.417 timesteps/s, 385.668 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 | 10.206 | 10.206 | 10.206 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 0.28 Output | 5.7067e-05 | 5.7067e-05 | 5.7067e-05 | 0.0 | 0.00 Modify | 0.1242 | 0.1242 | 0.1242 | 0.0 | 1.20 Other | | 0.01222 | | | 0.12 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: 693244 ave 693244 max 693244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693244 Ave neighs/atom = 173.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821673704189, Press = 5.66796982778373 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17443.731 -17443.731 -17610.037 -17610.037 321.73149 321.73149 43578.179 43578.179 1577.7584 1577.7584 3000 -17460.124 -17460.124 -17629.578 -17629.578 327.81966 327.81966 43596.307 43596.307 772.56508 772.56508 Loop time of 11.7401 on 1 procs for 1000 steps with 4000 atoms Performance: 7.359 ns/day, 3.261 hours/ns, 85.178 timesteps/s, 340.713 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 | 11.561 | 11.561 | 11.561 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032883 | 0.032883 | 0.032883 | 0.0 | 0.28 Output | 5.9262e-05 | 5.9262e-05 | 5.9262e-05 | 0.0 | 0.00 Modify | 0.13365 | 0.13365 | 0.13365 | 0.0 | 1.14 Other | | 0.01271 | | | 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: 691990 ave 691990 max 691990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691990 Ave neighs/atom = 172.9975 Neighbor list builds = 0 Dangerous builds = 0 43619.0037002374 LAMMPS calculation completed