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 = 3.9764 3.9764 3.9764 Created orthogonal box = (0 0 0) to (39.764 39.764 39.764) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.764 39.764 39.764) create_atoms CPU = 0.001 seconds Initial system volume: 62873.8706516944 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_463728687265_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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 -21860.805 -21860.805 -22022.675 -22022.675 313.15 313.15 62873.871 62873.871 2749.8926 2749.8926 1000 -21697.672 -21697.672 -21860.998 -21860.998 315.96533 315.96533 63491.557 63491.557 772.18213 772.18213 Loop time of 14.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 6.054 ns/day, 3.964 hours/ns, 70.066 timesteps/s, 280.266 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034231 | 0.034231 | 0.034231 | 0.0 | 0.24 Output | 0.00014059 | 0.00014059 | 0.00014059 | 0.0 | 0.00 Modify | 0.14475 | 0.14475 | 0.14475 | 0.0 | 1.01 Other | | 0.01649 | | | 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 = 314.51591183833, Press = -15.773497587868 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 -21697.672 -21697.672 -21860.998 -21860.998 315.96533 315.96533 63491.557 63491.557 772.18213 772.18213 2000 -21694.004 -21694.004 -21854.62 -21854.62 310.72246 310.72246 63567.959 63567.959 -1084.8707 -1084.8707 Loop time of 16.193 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.755 timesteps/s, 247.020 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.98 | 15.98 | 15.98 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.22 Output | 8.9348e-05 | 8.9348e-05 | 8.9348e-05 | 0.0 | 0.00 Modify | 0.15848 | 0.15848 | 0.15848 | 0.0 | 0.98 Other | | 0.01858 | | | 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: 692744 ave 692744 max 692744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692744 Ave neighs/atom = 173.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.561313464344, Press = -5.1012705013543 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 -21694.004 -21694.004 -21854.62 -21854.62 310.72246 310.72246 63567.959 63567.959 -1084.8707 -1084.8707 3000 -21687.949 -21687.949 -21849.212 -21849.212 311.97435 311.97435 63577.308 63577.308 -667.09214 -667.09214 Loop time of 16.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.540 timesteps/s, 246.159 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 | 16.036 | 16.036 | 16.036 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035851 | 0.035851 | 0.035851 | 0.0 | 0.22 Output | 9.4788e-05 | 9.4788e-05 | 9.4788e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.98 Other | | 0.01869 | | | 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: 692828 ave 692828 max 692828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692828 Ave neighs/atom = 173.207 Neighbor list builds = 0 Dangerous builds = 0 63529.0472197066 LAMMPS calculation completed 8621443493 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 = 8.65 ghost atom cutoff = 8.65 binsize = 4.325, 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 : 3000 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 3000 -21712.362 -21712.362 -21861.166 -21861.166 287.87117 287.87117 63434.133 63434.133 2791.4953 2791.4953 4000 -21723.316 -21723.316 -21871.769 -21871.769 287.19271 287.19271 63433.746 63433.746 1457.0499 1457.0499 Loop time of 16.1794 on 1 procs for 1000 steps with 4000 atoms Performance: 5.340 ns/day, 4.494 hours/ns, 61.807 timesteps/s, 247.228 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 | 15.964 | 15.964 | 15.964 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035772 | 0.035772 | 0.035772 | 0.0 | 0.22 Output | 8.7895e-05 | 8.7895e-05 | 8.7895e-05 | 0.0 | 0.00 Modify | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.99 Other | | 0.01833 | | | 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: 694922 ave 694922 max 694922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694922 Ave neighs/atom = 173.7305 Neighbor list builds = 0 Dangerous builds = 0 63486.6905073038 LAMMPS calculation completed