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 = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds Initial system volume: 44984.2279146031 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_072689718616_002#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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.228 44984.228 6214.9468 6214.9468 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46139 243.46139 45226.508 45226.508 1545.2691 1545.2691 Loop time of 128.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.608 hours/ns, 7.801 timesteps/s, 62.408 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 | 127.83 | 127.83 | 127.83 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 0.04 Output | 9.9407e-05 | 9.9407e-05 | 9.9407e-05 | 0.0 | 0.00 Modify | 0.27298 | 0.27298 | 0.27298 | 0.0 | 0.21 Other | | 0.03303 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521273703732, Press = 178.133761199185 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46139 243.46139 45226.508 45226.508 1545.2691 1545.2691 2000 -58435.574 -58435.574 -58692.737 -58692.737 248.71894 248.71894 45245.758 45245.758 -588.39909 -588.39909 Loop time of 154.363 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.879 hours/ns, 6.478 timesteps/s, 51.826 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 | 153.98 | 153.98 | 153.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053735 | 0.053735 | 0.053735 | 0.0 | 0.03 Output | 9.8895e-05 | 9.8895e-05 | 9.8895e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 0.19 Other | | 0.03565 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.53903e+06 ave 1.53903e+06 max 1.53903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539030 Ave neighs/atom = 192.37875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.498347204955, Press = 11.4244391337382 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58435.574 -58435.574 -58692.737 -58692.737 248.71894 248.71894 45245.758 45245.758 -588.39909 -588.39909 3000 -58430.573 -58430.573 -58693.43 -58693.43 254.22621 254.22621 45265.366 45265.366 -2387.6147 -2387.6147 Loop time of 149.648 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.569 hours/ns, 6.682 timesteps/s, 53.459 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 | 149.29 | 149.29 | 149.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052212 | 0.052212 | 0.052212 | 0.0 | 0.03 Output | 0.00014942 | 0.00014942 | 0.00014942 | 0.0 | 0.00 Modify | 0.27643 | 0.27643 | 0.27643 | 0.0 | 0.18 Other | | 0.03332 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.53692e+06 ave 1.53692e+06 max 1.53692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536916 Ave neighs/atom = 192.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.389384942372, Press = 5.19110409693546 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58430.573 -58430.573 -58693.43 -58693.43 254.22621 254.22621 45265.366 45265.366 -2387.6147 -2387.6147 4000 -58431.263 -58431.263 -58697.96 -58697.96 257.93964 257.93964 45232.767 45232.767 479.35331 479.35331 Loop time of 150.071 on 1 procs for 1000 steps with 8000 atoms Performance: 0.576 ns/day, 41.686 hours/ns, 6.664 timesteps/s, 53.308 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 | 149.71 | 149.71 | 149.71 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052286 | 0.052286 | 0.052286 | 0.0 | 0.03 Output | 9.8245e-05 | 9.8245e-05 | 9.8245e-05 | 0.0 | 0.00 Modify | 0.27687 | 0.27687 | 0.27687 | 0.0 | 0.18 Other | | 0.03275 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.5359e+06 ave 1.5359e+06 max 1.5359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1535904 Ave neighs/atom = 191.988 Neighbor list builds = 0 Dangerous builds = 0 45239.5421738075 LAMMPS calculation completed