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: 60115.2000702143 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_280985530673_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 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 60115.2 60115.2 3059.775 3059.775 1000 -22748.193 -22748.193 -22920.411 -22920.411 333.16766 333.16766 60625.232 60625.232 2113.629 2113.629 Loop time of 46.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.687 timesteps/s, 86.746 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 | 45.93 | 45.93 | 45.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 0.06 Output | 0.00013319 | 0.00013319 | 0.00013319 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.30 Other | | 0.01585 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.187523713209, Press = 109.625652489894 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 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 2113.629 2113.629 2000 -22744.784 -22744.784 -22918.308 -22918.308 335.69506 335.69506 60635.138 60635.138 2051.5587 2051.5587 Loop time of 47.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.281 hours/ns, 20.916 timesteps/s, 83.663 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 | 47.628 | 47.628 | 47.628 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.05 Output | 8.0831e-05 | 8.0831e-05 | 8.0831e-05 | 0.0 | 0.00 Modify | 0.143 | 0.143 | 0.143 | 0.0 | 0.30 Other | | 0.0145 | | | 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: 327324 ave 327324 max 327324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327324 Ave neighs/atom = 81.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321056915028, Press = 9.79365448683272 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22744.784 -22744.784 -22918.308 -22918.308 335.69506 335.69506 60635.138 60635.138 2051.5587 2051.5587 3000 -22727.355 -22727.355 -22898.787 -22898.787 331.64785 331.64785 60657.628 60657.628 3338.4848 3338.4848 Loop time of 46.2847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.605 timesteps/s, 86.422 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 | 46.115 | 46.115 | 46.115 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 0.05 Output | 4.2921e-05 | 4.2921e-05 | 4.2921e-05 | 0.0 | 0.00 Modify | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.29 Other | | 0.01275 | | | 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: 327362 ave 327362 max 327362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327362 Ave neighs/atom = 81.8405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073299941306, Press = 6.66023894686517 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22727.355 -22727.355 -22898.787 -22898.787 331.64785 331.64785 60657.628 60657.628 3338.4848 3338.4848 4000 -22730.872 -22730.872 -22903.836 -22903.836 334.60997 334.60997 60690.552 60690.552 1378.3764 1378.3764 Loop time of 45.2039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.122 timesteps/s, 88.488 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 | 45.041 | 45.041 | 45.041 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.05 Output | 6.8408e-05 | 6.8408e-05 | 6.8408e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.29 Other | | 0.01146 | | | 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: 327270 ave 327270 max 327270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327270 Ave neighs/atom = 81.8175 Neighbor list builds = 0 Dangerous builds = 0 60705.1199320899 LAMMPS calculation completed