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 = 3.520001 3.520001 3.520001 Created orthogonal box = (0 0 0) to (35.20001 35.20001 35.20001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.20001 35.20001 35.20001) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2449558208 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_267721408934_005#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 -17639.176 -17639.176 -17801.046 -17801.046 313.15 313.15 43614.245 43614.245 3964.1716 3964.1716 1000 -17467.893 -17467.893 -17631.917 -17631.917 317.31683 317.31683 44263.685 44263.685 1656.3169 1656.3169 Loop time of 12.4491 on 1 procs for 1000 steps with 4000 atoms Performance: 6.940 ns/day, 3.458 hours/ns, 80.327 timesteps/s, 321.308 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 | 12.266 | 12.266 | 12.266 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03226 | 0.03226 | 0.03226 | 0.0 | 0.26 Output | 0.00012444 | 0.00012444 | 0.00012444 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 1.10 Other | | 0.01432 | | | 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: 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 = 313.737336646625, Press = -15.1861997667857 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) = 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 -17467.893 -17467.893 -17631.917 -17631.917 317.31683 317.31683 44263.685 44263.685 1656.3169 1656.3169 2000 -17468.447 -17468.447 -17632.712 -17632.712 317.78232 317.78232 44299.157 44299.157 146.24974 146.24974 Loop time of 12.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 7.007 ns/day, 3.425 hours/ns, 81.102 timesteps/s, 324.406 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 | 12.145 | 12.145 | 12.145 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 0.25 Output | 6.5593e-05 | 6.5593e-05 | 6.5593e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 1.14 Other | | 0.01422 | | | 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: 680358 ave 680358 max 680358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680358 Ave neighs/atom = 170.0895 Neighbor list builds = 0 Dangerous builds = 0 44297.5555862754 LAMMPS calculation completed