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 = 3.92 3.92 3.92 Created orthogonal box = (0 0 0) to (39.2 39.2 39.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.2 39.2 39.2) create_atoms CPU = 0.001 seconds Initial system volume: 60236.2891815225 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_388062184209_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60236.289 60236.289 3053.6962 3053.6962 1000 -22731.121 -22731.121 -22906.892 -22906.892 340.04018 340.04018 60676.241 60676.241 -481.76345 -481.76345 Loop time of 4.5958 on 1 procs for 1000 steps with 4000 atoms Performance: 18.800 ns/day, 1.277 hours/ns, 217.590 timesteps/s, 870.359 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 | 4.4296 | 4.4296 | 4.4296 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.50 Output | 9.9186e-05 | 9.9186e-05 | 9.9186e-05 | 0.0 | 0.00 Modify | 0.13143 | 0.13143 | 0.13143 | 0.0 | 2.86 Other | | 0.01186 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.536295479998, Press = -22.054771450472 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22731.121 -22731.121 -22906.892 -22906.892 340.04018 340.04018 60676.241 60676.241 -481.76345 -481.76345 2000 -22725.362 -22725.362 -22901.193 -22901.193 340.15558 340.15558 60722.878 60722.878 -1860.4662 -1860.4662 Loop time of 7.73234 on 1 procs for 1000 steps with 4000 atoms Performance: 11.174 ns/day, 2.148 hours/ns, 129.327 timesteps/s, 517.308 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 | 7.5681 | 7.5681 | 7.5681 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.28 Output | 6.1044e-05 | 6.1044e-05 | 6.1044e-05 | 0.0 | 0.00 Modify | 0.13085 | 0.13085 | 0.13085 | 0.0 | 1.69 Other | | 0.01141 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409980 ave 409980 max 409980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409980 Ave neighs/atom = 102.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973581487912, Press = -7.13669345484529 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22725.362 -22725.362 -22901.193 -22901.193 340.15558 340.15558 60722.878 60722.878 -1860.4662 -1860.4662 3000 -22728.4 -22728.4 -22896.917 -22896.917 326.00861 326.00861 60672.438 60672.438 726.99966 726.99966 Loop time of 7.77168 on 1 procs for 1000 steps with 4000 atoms Performance: 11.117 ns/day, 2.159 hours/ns, 128.672 timesteps/s, 514.689 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 | 7.6036 | 7.6036 | 7.6036 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.29 Output | 5.5023e-05 | 5.5023e-05 | 5.5023e-05 | 0.0 | 0.00 Modify | 0.1335 | 0.1335 | 0.1335 | 0.0 | 1.72 Other | | 0.01205 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 408682 ave 408682 max 408682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408682 Ave neighs/atom = 102.1705 Neighbor list builds = 0 Dangerous builds = 0 60676.2762562062 LAMMPS calculation completed