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 = 4.0816549 4.0816549 4.0816549 Created orthogonal box = (0 0 0) to (40.816549 40.816549 40.816549) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.816549 40.816549 40.816549) create_atoms CPU = 0.001 seconds Initial system volume: 67999.991338878 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_049243498555_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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14158.124 -14158.124 -14319.995 -14319.995 313.15 313.15 67999.991 67999.991 2542.5841 2542.5841 1000 -13961.107 -13961.107 -14124.018 -14124.018 315.16157 315.16157 69714.869 69714.869 1106.3143 1106.3143 Loop time of 35.1934 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.776 hours/ns, 28.414 timesteps/s, 113.658 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.587 | 34.587 | 34.587 | 0.0 | 98.28 Neigh | 0.39771 | 0.39771 | 0.39771 | 0.0 | 1.13 Comm | 0.054906 | 0.054906 | 0.054906 | 0.0 | 0.16 Output | 7.8848e-05 | 7.8848e-05 | 7.8848e-05 | 0.0 | 0.00 Modify | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.38 Other | | 0.02026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11114 ave 11114 max 11114 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: 1.66132e+06 ave 1.66132e+06 max 1.66132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661320 Ave neighs/atom = 415.33 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 314.096468008189, Press = -42.1245534536079 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, 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) = 9.82 | 9.82 | 9.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13961.107 -13961.107 -14124.018 -14124.018 315.16157 315.16157 69714.869 69714.869 1106.3143 1106.3143 2000 -13974.849 -13974.849 -14136.95 -14136.95 313.59566 313.59566 69714.875 69714.875 -429.10273 -429.10273 Loop time of 34.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.507 ns/day, 9.572 hours/ns, 29.019 timesteps/s, 116.076 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 | 34.013 | 34.013 | 34.013 | 0.0 | 98.70 Neigh | 0.27722 | 0.27722 | 0.27722 | 0.0 | 0.80 Comm | 0.03917 | 0.03917 | 0.03917 | 0.0 | 0.11 Output | 0.00012924 | 0.00012924 | 0.00012924 | 0.0 | 0.00 Modify | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.34 Other | | 0.01297 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11067 ave 11067 max 11067 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: 1.66318e+06 ave 1.66318e+06 max 1.66318e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663180 Ave neighs/atom = 415.795 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.380823381758, Press = -5.46508198023268 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, 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) = 9.818 | 9.818 | 9.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13974.849 -13974.849 -14136.95 -14136.95 313.59566 313.59566 69714.875 69714.875 -429.10273 -429.10273 3000 -13977.653 -13977.653 -14140.954 -14140.954 315.91579 315.91579 69693.352 69693.352 -743.83938 -743.83938 Loop time of 33.9561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.432 hours/ns, 29.450 timesteps/s, 117.799 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 | 33.424 | 33.424 | 33.424 | 0.0 | 98.43 Neigh | 0.36107 | 0.36107 | 0.36107 | 0.0 | 1.06 Comm | 0.039987 | 0.039987 | 0.039987 | 0.0 | 0.12 Output | 0.00013266 | 0.00013266 | 0.00013266 | 0.0 | 0.00 Modify | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.35 Other | | 0.01339 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11025 ave 11025 max 11025 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: 1.665e+06 ave 1.665e+06 max 1.665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664996 Ave neighs/atom = 416.249 Neighbor list builds = 9 Dangerous builds = 0 69710.9139080361 LAMMPS calculation completed