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 = 3.567 3.567 3.567 Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.67 35.67 35.67) create_atoms CPU = 0.001 seconds Initial system volume: 45384.6847579196 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_075279800195_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 = 11 11 11 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) = 11.89 | 11.89 | 11.89 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 45384.685 45384.685 7133.4754 7133.4754 1000 -58337.404 -58337.404 -58646.906 -58646.906 299.33941 299.33941 45733.081 45733.081 2244.0169 2244.0169 Loop time of 111.034 on 1 procs for 1000 steps with 8000 atoms Performance: 0.778 ns/day, 30.843 hours/ns, 9.006 timesteps/s, 72.050 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 | 110.66 | 110.66 | 110.66 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056365 | 0.056365 | 0.056365 | 0.0 | 0.05 Output | 0.0001399 | 0.0001399 | 0.0001399 | 0.0 | 0.00 Modify | 0.28239 | 0.28239 | 0.28239 | 0.0 | 0.25 Other | | 0.03601 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193683661784, Press = 6.72009060154767 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 = 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58337.404 -58337.404 -58646.906 -58646.906 299.33941 299.33941 45733.081 45733.081 2244.0169 2244.0169 2000 -58336.586 -58336.586 -58642.775 -58642.775 296.13496 296.13496 45719.792 45719.792 3827.7083 3827.7083 Loop time of 128.334 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.648 hours/ns, 7.792 timesteps/s, 62.337 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 | 127.95 | 127.95 | 127.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054152 | 0.054152 | 0.054152 | 0.0 | 0.04 Output | 9.5119e-05 | 9.5119e-05 | 9.5119e-05 | 0.0 | 0.00 Modify | 0.29558 | 0.29558 | 0.29558 | 0.0 | 0.23 Other | | 0.03493 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519746 Ave neighs/atom = 189.96825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027367160792, Press = 8.27958475846998 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 = 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58336.586 -58336.586 -58642.775 -58642.775 296.13496 296.13496 45719.792 45719.792 3827.7083 3827.7083 3000 -58345.619 -58345.619 -58648.525 -58648.525 292.95966 292.95966 45713.673 45713.673 3681.0925 3681.0925 Loop time of 123.909 on 1 procs for 1000 steps with 8000 atoms Performance: 0.697 ns/day, 34.419 hours/ns, 8.070 timesteps/s, 64.563 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 | 123.53 | 123.53 | 123.53 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052154 | 0.052154 | 0.052154 | 0.0 | 0.04 Output | 9.1893e-05 | 9.1893e-05 | 9.1893e-05 | 0.0 | 0.00 Modify | 0.29111 | 0.29111 | 0.29111 | 0.0 | 0.23 Other | | 0.03437 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519676 Ave neighs/atom = 189.9595 Neighbor list builds = 0 Dangerous builds = 0 45757.5962515118 LAMMPS calculation completed 7794805 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 = 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58298.133 -58298.133 -58620.331 -58620.331 311.61839 311.61839 45797.699 45797.699 -1275.2917 -1275.2917 4000 -58295.265 -58295.265 -58620.418 -58620.418 314.47657 314.47657 45830.616 45830.616 -4286.1349 -4286.1349 Loop time of 122.272 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.964 hours/ns, 8.179 timesteps/s, 65.428 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 | 121.92 | 121.92 | 121.92 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050458 | 0.050458 | 0.050458 | 0.0 | 0.04 Output | 9.09e-05 | 9.09e-05 | 9.09e-05 | 0.0 | 0.00 Modify | 0.26815 | 0.26815 | 0.26815 | 0.0 | 0.22 Other | | 0.03258 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519422 Ave neighs/atom = 189.92775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166055211051, Press = -7.45539780290136 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 = 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58295.265 -58295.265 -58620.418 -58620.418 314.47657 314.47657 45830.616 45830.616 -4286.1349 -4286.1349 5000 -58292.325 -58292.325 -58620.72 -58620.72 317.61176 317.61176 45820.896 45820.896 -3304.6377 -3304.6377 Loop time of 121.858 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.849 hours/ns, 8.206 timesteps/s, 65.650 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 | 121.51 | 121.51 | 121.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050055 | 0.050055 | 0.050055 | 0.0 | 0.04 Output | 0.0001475 | 0.0001475 | 0.0001475 | 0.0 | 0.00 Modify | 0.26308 | 0.26308 | 0.26308 | 0.0 | 0.22 Other | | 0.03096 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 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: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519372 Ave neighs/atom = 189.9215 Neighbor list builds = 0 Dangerous builds = 0 45783.9790039222 LAMMPS calculation completed