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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.001 seconds Initial system volume: 60115.200756225 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_716623333967_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.201 60115.201 3059.7538 3059.7538 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6205 2113.6205 Loop time of 39.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.197 ns/day, 10.926 hours/ns, 25.423 timesteps/s, 101.693 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 | 39.131 | 39.131 | 39.131 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 0.07 Output | 0.00014324 | 0.00014324 | 0.00014324 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.39 Other | | 0.02068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.187523548333, Press = 109.625300558778 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.6205 2113.6205 2000 -22744.785 -22744.785 -22918.308 -22918.308 335.69237 335.69237 60635.062 60635.062 2055.0522 2055.0522 Loop time of 40.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.422 timesteps/s, 97.686 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.743 | 40.743 | 40.743 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 0.07 Output | 0.00011942 | 0.00011942 | 0.00011942 | 0.0 | 0.00 Modify | 0.15602 | 0.15602 | 0.15602 | 0.0 | 0.38 Other | | 0.02038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311910 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321033701123, Press = 9.80209455150149 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22744.785 -22744.785 -22918.308 -22918.308 335.69237 335.69237 60635.062 60635.062 2055.0522 2055.0522 3000 -22727.554 -22727.554 -22897.992 -22897.992 329.72437 329.72437 60658.648 60658.648 3383.5896 3383.5896 Loop time of 38.6602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.739 hours/ns, 25.866 timesteps/s, 103.466 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 | 38.495 | 38.495 | 38.495 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.06 Output | 0.00010563 | 0.00010563 | 0.00010563 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.34 Other | | 0.01232 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311926 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029363148228, Press = 6.69847448002002 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22727.554 -22727.554 -22897.992 -22897.992 329.72437 329.72437 60658.648 60658.648 3383.5896 3383.5896 4000 -22732.762 -22732.762 -22904.433 -22904.433 332.10975 332.10975 60686.522 60686.522 1440.8773 1440.8773 Loop time of 37.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.524 hours/ns, 26.395 timesteps/s, 105.581 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 | 37.724 | 37.724 | 37.724 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.06 Output | 7.429e-05 | 7.429e-05 | 7.429e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 0.34 Other | | 0.0115 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311766 ave 311766 max 311766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311766 Ave neighs/atom = 77.9415 Neighbor list builds = 0 Dangerous builds = 0 60704.8694004264 LAMMPS calculation completed