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 = 2.8809778 2.8809778 2.8809778 Created orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2122169252 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_150993986463_001#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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.0848 -8119.0848 -8200 -8200 313.15 313.15 23912.212 23912.212 3614.3324 3614.3324 1000 -8028.4437 -8028.4437 -8109.5004 -8109.5004 313.69802 313.69802 24062.246 24062.246 3329.084 3329.084 Loop time of 16.4556 on 1 procs for 1000 steps with 2000 atoms Performance: 5.250 ns/day, 4.571 hours/ns, 60.770 timesteps/s, 121.539 katom-step/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015545 | 0.015545 | 0.015545 | 0.0 | 0.09 Output | 5.7308e-05 | 5.7308e-05 | 5.7308e-05 | 0.0 | 0.00 Modify | 0.06138 | 0.06138 | 0.06138 | 0.0 | 0.37 Other | | 0.00606 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.406380043196, Press = 161.104148461175 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8028.4437 -8028.4437 -8109.5004 -8109.5004 313.69802 313.69802 24062.246 24062.246 3329.084 3329.084 2000 -8034.4058 -8034.4058 -8114.2472 -8114.2472 308.99431 308.99431 24093.341 24093.341 392.60778 392.60778 Loop time of 27.6065 on 1 procs for 1000 steps with 2000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.223 timesteps/s, 72.447 katom-step/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.439 | 27.439 | 27.439 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016061 | 0.016061 | 0.016061 | 0.0 | 0.06 Output | 5.9252e-05 | 5.9252e-05 | 5.9252e-05 | 0.0 | 0.00 Modify | 0.14515 | 0.14515 | 0.14515 | 0.0 | 0.53 Other | | 0.005982 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873020815254, Press = 6.39916666617147 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8034.4058 -8034.4058 -8114.2472 -8114.2472 308.99431 308.99431 24093.341 24093.341 392.60778 392.60778 3000 -8033.8913 -8033.8913 -8112.9457 -8112.9457 305.94867 305.94867 24081.5 24081.5 1223.2306 1223.2306 Loop time of 32.4752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.021 hours/ns, 30.793 timesteps/s, 61.585 katom-step/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.327 | 32.327 | 32.327 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.07 Output | 6.2448e-05 | 6.2448e-05 | 6.2448e-05 | 0.0 | 0.00 Modify | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.37 Other | | 0.005969 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 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: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 24098.0635031358 LAMMPS calculation completed