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 = 2.860342 2.860342 2.860342 Created orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) create_atoms CPU = 0.000 seconds Initial system volume: 23402.0491738959 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8536.4716 -8536.4716 -8601.8833 -8601.8833 253.15 253.15 23402.049 23402.049 2985.5223 2985.5223 1000 -8559.061 -8559.061 -8624.9231 -8624.9231 254.8931 254.8931 23774.493 23774.493 1651.4872 1651.4872 Loop time of 5.99075 on 1 procs for 1000 steps with 2000 atoms Performance: 14.422 ns/day, 1.664 hours/ns, 166.924 timesteps/s, 333.848 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 | 5.859 | 5.859 | 5.859 | 0.0 | 97.80 Neigh | 0.036228 | 0.036228 | 0.036228 | 0.0 | 0.60 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.35 Output | 6.5683e-05 | 6.5683e-05 | 6.5683e-05 | 0.0 | 0.00 Modify | 0.067642 | 0.067642 | 0.067642 | 0.0 | 1.13 Other | | 0.00696 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 326794 ave 326794 max 326794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326794 Ave neighs/atom = 163.397 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.458524037876, Press = 81.8238303685792 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8559.061 -8559.061 -8624.9231 -8624.9231 254.8931 254.8931 23774.493 23774.493 1651.4872 1651.4872 2000 -8607.7952 -8607.7952 -8675.0658 -8675.0658 260.34433 260.34433 23574.122 23574.122 4966.3356 4966.3356 Loop time of 6.2312 on 1 procs for 1000 steps with 2000 atoms Performance: 13.866 ns/day, 1.731 hours/ns, 160.483 timesteps/s, 320.965 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 | 6.0981 | 6.0981 | 6.0981 | 0.0 | 97.86 Neigh | 0.036804 | 0.036804 | 0.036804 | 0.0 | 0.59 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.32 Output | 4.9172e-05 | 4.9172e-05 | 4.9172e-05 | 0.0 | 0.00 Modify | 0.06922 | 0.06922 | 0.06922 | 0.0 | 1.11 Other | | 0.006849 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383 ave 5383 max 5383 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: 329198 ave 329198 max 329198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329198 Ave neighs/atom = 164.599 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.898035022221, Press = 16.5911042056586 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8607.7952 -8607.7952 -8675.0658 -8675.0658 260.34433 260.34433 23574.122 23574.122 4966.3356 4966.3356 3000 -8608.5627 -8608.5627 -8674.7944 -8674.7944 256.32354 256.32354 23579.529 23579.529 1736.2393 1736.2393 Loop time of 6.04852 on 1 procs for 1000 steps with 2000 atoms Performance: 14.284 ns/day, 1.680 hours/ns, 165.330 timesteps/s, 330.660 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 | 5.9587 | 5.9587 | 5.9587 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019227 | 0.019227 | 0.019227 | 0.0 | 0.32 Output | 5.4322e-05 | 5.4322e-05 | 5.4322e-05 | 0.0 | 0.00 Modify | 0.064275 | 0.064275 | 0.064275 | 0.0 | 1.06 Other | | 0.006249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 329000 ave 329000 max 329000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329000 Ave neighs/atom = 164.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402355106615, Press = 5.18518804340024 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8608.5627 -8608.5627 -8674.7944 -8674.7944 256.32354 256.32354 23579.529 23579.529 1736.2393 1736.2393 4000 -8608.5751 -8608.5751 -8673.9854 -8673.9854 253.14492 253.14492 23593.793 23593.793 2066.0293 2066.0293 Loop time of 6.03046 on 1 procs for 1000 steps with 2000 atoms Performance: 14.327 ns/day, 1.675 hours/ns, 165.825 timesteps/s, 331.650 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9407 | 5.9407 | 5.9407 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.32 Output | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 | 0.0 | 0.00 Modify | 0.064293 | 0.064293 | 0.064293 | 0.0 | 1.07 Other | | 0.006366 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386 ave 5386 max 5386 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: 328422 ave 328422 max 328422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328422 Ave neighs/atom = 164.211 Neighbor list builds = 0 Dangerous builds = 0 23632.566421957 LAMMPS calculation completed