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 = 3.4524642 3.4524642 3.4524642 Created orthogonal box = (0 0 0) to (34.524642 34.524642 34.524642) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (34.524642 34.524642 34.524642) create_atoms CPU = 0.001 seconds Initial system volume: 41151.6780380483 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_109933561507_005#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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17853.808 -17853.808 -18005.341 -18005.341 293.15 293.15 41151.678 41151.678 3933.0639 3933.0639 1000 -17693.463 -17693.463 -17845.33 -17845.33 293.79527 293.79527 41588.476 41588.476 -2942.5393 -2942.5393 Loop time of 15.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 5.687 ns/day, 4.220 hours/ns, 65.818 timesteps/s, 263.271 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 | 15.005 | 15.005 | 15.005 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 0.22 Output | 0.00012236 | 0.00012236 | 0.00012236 | 0.0 | 0.00 Modify | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.92 Other | | 0.0153 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862933341394, Press = -146.151362360257 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17693.463 -17693.463 -17845.33 -17845.33 293.79527 293.79527 41588.476 41588.476 -2942.5393 -2942.5393 2000 -17694.664 -17694.664 -17844.916 -17844.916 290.67292 290.67292 41547.148 41547.148 400.08906 400.08906 Loop time of 14.9068 on 1 procs for 1000 steps with 4000 atoms Performance: 5.796 ns/day, 4.141 hours/ns, 67.083 timesteps/s, 268.334 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.726 | 14.726 | 14.726 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030426 | 0.030426 | 0.030426 | 0.0 | 0.20 Output | 6.0564e-05 | 6.0564e-05 | 6.0564e-05 | 0.0 | 0.00 Modify | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.92 Other | | 0.01334 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 801660 ave 801660 max 801660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801660 Ave neighs/atom = 200.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.012366790072, Press = -6.87275464142395 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17694.664 -17694.664 -17844.916 -17844.916 290.67292 290.67292 41547.148 41547.148 400.08906 400.08906 3000 -17694.587 -17694.587 -17845.909 -17845.909 292.74313 292.74313 41536.564 41536.564 1649.5891 1649.5891 Loop time of 14.6523 on 1 procs for 1000 steps with 4000 atoms Performance: 5.897 ns/day, 4.070 hours/ns, 68.249 timesteps/s, 272.994 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.487 | 14.487 | 14.487 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 0.20 Output | 5.7418e-05 | 5.7418e-05 | 5.7418e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.84 Other | | 0.01189 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 801936 ave 801936 max 801936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801936 Ave neighs/atom = 200.484 Neighbor list builds = 0 Dangerous builds = 0 41559.63971375 LAMMPS calculation completed ed