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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 0 0) to (31.501383 31.501383 31.501383) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.501383 31.501383 31.501383) create_atoms CPU = 0.000 seconds Initial system volume: 31259.9916906813 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13539.092 -13539.092 -13620.007 -13620.007 313.15 313.15 31259.992 31259.992 2764.7738 2764.7738 1000 -13463.605 -13463.605 -13542.642 -13542.642 305.88243 305.88243 31377.831 31377.831 381.05581 381.05581 Loop time of 13.1715 on 1 procs for 1000 steps with 2000 atoms Performance: 6.560 ns/day, 3.659 hours/ns, 75.922 timesteps/s, 151.843 katom-step/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028469 | 0.028469 | 0.028469 | 0.0 | 0.22 Output | 9.8646e-05 | 9.8646e-05 | 9.8646e-05 | 0.0 | 0.00 Modify | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.95 Other | | 0.01734 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.062826131673, Press = 20.5817042886384 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13463.605 -13463.605 -13542.642 -13542.642 305.88243 305.88243 31377.831 31377.831 381.05581 381.05581 2000 -13454.17 -13454.17 -13534.461 -13534.461 310.73454 310.73454 31351.301 31351.301 3085.4492 3085.4492 Loop time of 9.82512 on 1 procs for 1000 steps with 2000 atoms Performance: 8.794 ns/day, 2.729 hours/ns, 101.780 timesteps/s, 203.560 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7202 | 9.7202 | 9.7202 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 0.27 Output | 8.9088e-05 | 8.9088e-05 | 8.9088e-05 | 0.0 | 0.00 Modify | 0.070161 | 0.070161 | 0.070161 | 0.0 | 0.71 Other | | 0.008151 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516984 ave 516984 max 516984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516984 Ave neighs/atom = 258.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.031966222758, Press = 8.59254350237237 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13454.17 -13454.17 -13534.461 -13534.461 310.73454 310.73454 31351.301 31351.301 3085.4492 3085.4492 3000 -13452.868 -13452.868 -13534.37 -13534.37 315.42301 315.42301 31375.092 31375.092 1188.5717 1188.5717 Loop time of 9.39335 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.458 timesteps/s, 212.917 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 | 9.2978 | 9.2978 | 9.2978 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.26 Output | 5.9132e-05 | 5.9132e-05 | 5.9132e-05 | 0.0 | 0.00 Modify | 0.063408 | 0.063408 | 0.063408 | 0.0 | 0.68 Other | | 0.008009 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517442 ave 517442 max 517442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517442 Ave neighs/atom = 258.721 Neighbor list builds = 0 Dangerous builds = 0 31385.5151380901 LAMMPS calculation completed 091282365 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13441.162 -13441.162 -13528.307 -13528.307 337.26038 337.26038 31333.327 31333.327 5365.2292 5365.2292 4000 -13441.461 -13441.461 -13527.895 -13527.895 334.5087 334.5087 31420.142 31420.142 -1605.2839 -1605.2839 Loop time of 9.44574 on 1 procs for 1000 steps with 2000 atoms Performance: 9.147 ns/day, 2.624 hours/ns, 105.868 timesteps/s, 211.736 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 | 9.3543 | 9.3543 | 9.3543 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023544 | 0.023544 | 0.023544 | 0.0 | 0.25 Output | 5.2008e-05 | 5.2008e-05 | 5.2008e-05 | 0.0 | 0.00 Modify | 0.060254 | 0.060254 | 0.060254 | 0.0 | 0.64 Other | | 0.007562 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 518092 ave 518092 max 518092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518092 Ave neighs/atom = 259.046 Neighbor list builds = 0 Dangerous builds = 0 31394.0440424549 LAMMPS calculation completed