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: 44984.2265010191 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_477506997611_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 ghost atom cutoff = 6 binsize = 3, 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) = 10.65 | 10.65 | 10.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58656.897 -58656.897 -58960 -58960 293.15 293.15 44984.227 44984.227 7196.9293 7196.9293 1000 -58348.228 -58348.228 -58656.507 -58656.507 298.1558 298.1558 45288.282 45288.282 1493.4277 1493.4277 Loop time of 188.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.458 ns/day, 52.347 hours/ns, 5.306 timesteps/s, 42.452 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 | 188.11 | 188.11 | 188.11 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051932 | 0.051932 | 0.051932 | 0.0 | 0.03 Output | 0.0001032 | 0.0001032 | 0.0001032 | 0.0 | 0.00 Modify | 0.25572 | 0.25572 | 0.25572 | 0.0 | 0.14 Other | | 0.03093 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95924681576, Press = -20.9794191365874 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 ghost atom cutoff = 6 binsize = 3, 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) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58348.228 -58348.228 -58656.507 -58656.507 298.1558 298.1558 45288.282 45288.282 1493.4277 1493.4277 2000 -58346.281 -58346.281 -58653.431 -58653.431 297.06447 297.06447 45324.089 45324.089 -1586.8355 -1586.8355 Loop time of 192.493 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.470 hours/ns, 5.195 timesteps/s, 41.560 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 | 192.16 | 192.16 | 192.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047536 | 0.047536 | 0.047536 | 0.0 | 0.02 Output | 7.6274e-05 | 7.6274e-05 | 7.6274e-05 | 0.0 | 0.00 Modify | 0.25195 | 0.25195 | 0.25195 | 0.0 | 0.13 Other | | 0.02969 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.2639e+06 ave 1.2639e+06 max 1.2639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263898 Ave neighs/atom = 157.98725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.153503554105, Press = -11.5720318778743 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 ghost atom cutoff = 6 binsize = 3, 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) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58346.281 -58346.281 -58653.431 -58653.431 297.06447 297.06447 45324.089 45324.089 -1586.8355 -1586.8355 3000 -58346.949 -58346.949 -58655.021 -58655.021 297.9553 297.9553 45337.574 45337.574 -2476.7355 -2476.7355 Loop time of 200.925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.812 hours/ns, 4.977 timesteps/s, 39.816 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 | 200.56 | 200.56 | 200.56 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050683 | 0.050683 | 0.050683 | 0.0 | 0.03 Output | 9.61e-05 | 9.61e-05 | 9.61e-05 | 0.0 | 0.00 Modify | 0.27394 | 0.27394 | 0.27394 | 0.0 | 0.14 Other | | 0.03532 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263828 Ave neighs/atom = 157.9785 Neighbor list builds = 0 Dangerous builds = 0 45306.0591536673 LAMMPS calculation completed 1675179465 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 ghost atom cutoff = 6 binsize = 3, 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) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58262.142 -58262.142 -58613.966 -58613.966 340.27164 340.27164 45392.063 45392.063 -3807.4813 -3807.4813 4000 -58260.352 -58260.352 -58608.6 -58608.6 336.81296 336.81296 45343.657 45343.657 801.46557 801.46557 Loop time of 189.699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.455 ns/day, 52.694 hours/ns, 5.272 timesteps/s, 42.172 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 | 189.35 | 189.35 | 189.35 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044856 | 0.044856 | 0.044856 | 0.0 | 0.02 Output | 0.00011401 | 0.00011401 | 0.00011401 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.14 Other | | 0.0361 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263706 Ave neighs/atom = 157.96325 Neighbor list builds = 0 Dangerous builds = 0 45351.0015332299 LAMMPS calculation completed