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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0 0 0) to (28.669669 28.669669 28.669669) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.669669 28.669669 28.669669) create_atoms CPU = 0.000 seconds Initial system volume: 23565.0333387724 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -7938.493 -7938.493 -8009.0725 -8009.0725 273.15 273.15 23565.033 23565.033 3199.0996 3199.0996 1000 -7992.3499 -7992.3499 -8064.9599 -8064.9599 281.00819 281.00819 21582.25 21582.25 -888.06983 -888.06983 Loop time of 5.98144 on 1 procs for 1000 steps with 2000 atoms Performance: 14.445 ns/day, 1.662 hours/ns, 167.184 timesteps/s, 334.368 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8509 | 5.8509 | 5.8509 | 0.0 | 97.82 Neigh | 0.030373 | 0.030373 | 0.030373 | 0.0 | 0.51 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.37 Output | 8.2515e-05 | 8.2515e-05 | 8.2515e-05 | 0.0 | 0.00 Modify | 0.070468 | 0.070468 | 0.070468 | 0.0 | 1.18 Other | | 0.007555 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 334740 ave 334740 max 334740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334740 Ave neighs/atom = 167.37 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.945900995221, Press = 28.6000353768397 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -7992.3499 -7992.3499 -8064.9599 -8064.9599 281.00819 281.00819 21582.25 21582.25 -888.06983 -888.06983 2000 -8032.0528 -8032.0528 -8102.9419 -8102.9419 274.34831 274.34831 21550.968 21550.968 95.346464 95.346464 Loop time of 5.75217 on 1 procs for 1000 steps with 2000 atoms Performance: 15.020 ns/day, 1.598 hours/ns, 173.847 timesteps/s, 347.695 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6392 | 5.6392 | 5.6392 | 0.0 | 98.04 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.34 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 0.36 Output | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 | 0.0 | 0.00 Modify | 0.066464 | 0.066464 | 0.066464 | 0.0 | 1.16 Other | | 0.006473 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 331610 ave 331610 max 331610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331610 Ave neighs/atom = 165.805 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.646462377341, Press = 7.26142348055478 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -8032.0528 -8032.0528 -8102.9419 -8102.9419 274.34831 274.34831 21550.968 21550.968 95.346464 95.346464 3000 -8038.4306 -8038.4306 -8108.5099 -8108.5099 271.21422 271.21422 21585.549 21585.549 -2688.3505 -2688.3505 Loop time of 5.69825 on 1 procs for 1000 steps with 2000 atoms Performance: 15.163 ns/day, 1.583 hours/ns, 175.492 timesteps/s, 350.985 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5888 | 5.5888 | 5.5888 | 0.0 | 98.08 Neigh | 0.019286 | 0.019286 | 0.019286 | 0.0 | 0.34 Comm | 0.01957 | 0.01957 | 0.01957 | 0.0 | 0.34 Output | 4.3792e-05 | 4.3792e-05 | 4.3792e-05 | 0.0 | 0.00 Modify | 0.064203 | 0.064203 | 0.064203 | 0.0 | 1.13 Other | | 0.006313 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 333854 ave 333854 max 333854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333854 Ave neighs/atom = 166.927 Neighbor list builds = 2 Dangerous builds = 0 21554.6864417141 LAMMPS calculation completed