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_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 = 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 10.9011 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.734 timesteps/s, 183.467 katom-step/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 98.03 Neigh | 0.056475 | 0.056475 | 0.056475 | 0.0 | 0.52 Comm | 0.052841 | 0.052841 | 0.052841 | 0.0 | 0.48 Output | 0.0001035 | 0.0001035 | 0.0001035 | 0.0 | 0.00 Modify | 0.087603 | 0.087603 | 0.087603 | 0.0 | 0.80 Other | | 0.01803 | | | 0.17 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 8.32614 on 1 procs for 1000 steps with 2000 atoms Performance: 10.377 ns/day, 2.313 hours/ns, 120.104 timesteps/s, 240.207 katom-step/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1416 | 8.1416 | 8.1416 | 0.0 | 97.78 Neigh | 0.059643 | 0.059643 | 0.059643 | 0.0 | 0.72 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 0.30 Output | 4.9713e-05 | 4.9713e-05 | 4.9713e-05 | 0.0 | 0.00 Modify | 0.093434 | 0.093434 | 0.093434 | 0.0 | 1.12 Other | | 0.006344 | | | 0.08 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 6.33747 on 1 procs for 1000 steps with 2000 atoms Performance: 13.633 ns/day, 1.760 hours/ns, 157.792 timesteps/s, 315.583 katom-step/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2359 | 6.2359 | 6.2359 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 0.29 Output | 5.314e-05 | 5.314e-05 | 5.314e-05 | 0.0 | 0.00 Modify | 0.077338 | 0.077338 | 0.077338 | 0.0 | 1.22 Other | | 0.005911 | | | 0.09 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 5.95173 on 1 procs for 1000 steps with 2000 atoms Performance: 14.517 ns/day, 1.653 hours/ns, 168.018 timesteps/s, 336.037 katom-step/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8515 | 5.8515 | 5.8515 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026174 | 0.026174 | 0.026174 | 0.0 | 0.44 Output | 4.7349e-05 | 4.7349e-05 | 4.7349e-05 | 0.0 | 0.00 Modify | 0.068333 | 0.068333 | 0.068333 | 0.0 | 1.15 Other | | 0.005633 | | | 0.09 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