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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2170404509 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_671124822359_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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.217 23912.217 2921.8042 2921.8042 1000 -8067.5536 -8067.5536 -8134.1897 -8134.1897 257.88874 257.88874 24126.642 24126.642 -237.31234 -237.31234 Loop time of 31.9037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.344 timesteps/s, 62.689 katom-step/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.805 | 31.805 | 31.805 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 0.05 Output | 8.6553e-05 | 8.6553e-05 | 8.6553e-05 | 0.0 | 0.00 Modify | 0.07559 | 0.07559 | 0.07559 | 0.0 | 0.24 Other | | 0.00639 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.263115558822, Press = -43.1446646218161 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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8067.5536 -8067.5536 -8134.1897 -8134.1897 257.88874 257.88874 24126.642 24126.642 -237.31234 -237.31234 2000 -8069.4428 -8069.4428 -8135.1012 -8135.1012 254.10496 254.10496 24143.448 24143.448 -1997.4373 -1997.4373 Loop time of 56.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.521 ns/day, 15.776 hours/ns, 17.608 timesteps/s, 35.216 katom-step/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.684 | 56.684 | 56.684 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.03 Output | 5.8159e-05 | 5.8159e-05 | 5.8159e-05 | 0.0 | 0.00 Modify | 0.076709 | 0.076709 | 0.076709 | 0.0 | 0.14 Other | | 0.01324 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208744 ave 208744 max 208744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208744 Ave neighs/atom = 104.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.221384088949, Press = -11.0891648962831 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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8069.4428 -8069.4428 -8135.1012 -8135.1012 254.10496 254.10496 24143.448 24143.448 -1997.4373 -1997.4373 3000 -8069.8458 -8069.8458 -8134.5536 -8134.5536 250.4257 250.4257 24105.276 24105.276 1003.5929 1003.5929 Loop time of 58.0068 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.113 hours/ns, 17.239 timesteps/s, 34.479 katom-step/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.818 | 57.818 | 57.818 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 0.09 Output | 6.8619e-05 | 6.8619e-05 | 6.8619e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.22 Other | | 0.007886 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208562 ave 208562 max 208562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208562 Ave neighs/atom = 104.281 Neighbor list builds = 0 Dangerous builds = 0 24125.1265468381 LAMMPS calculation completed