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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9617288553 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_050461957184_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.962 43665.962 3959.5135 3959.5135 1000 -17472.8 -17472.8 -17637.016 -17637.016 317.68636 317.68636 44218.162 44218.162 -2231.3367 -2231.3367 Loop time of 49.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.887 hours/ns, 20.003 timesteps/s, 80.012 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 | 49.833 | 49.833 | 49.833 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023284 | 0.023284 | 0.023284 | 0.0 | 0.05 Output | 0.00016773 | 0.00016773 | 0.00016773 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.25 Other | | 0.01315 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.727844224789, Press = -33.2013685503304 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 ghost atom cutoff = 7 binsize = 3.5, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17472.8 -17472.8 -17637.016 -17637.016 317.68636 317.68636 44218.162 44218.162 -2231.3367 -2231.3367 2000 -17475.168 -17475.168 -17636.883 -17636.883 312.84939 312.84939 44134.344 44134.344 1173.0591 1173.0591 Loop time of 72.9092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.253 hours/ns, 13.716 timesteps/s, 54.863 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 | 72.736 | 72.736 | 72.736 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 0.03 Output | 8.0481e-05 | 8.0481e-05 | 8.0481e-05 | 0.0 | 0.00 Modify | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.18 Other | | 0.01496 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6203 ave 6203 max 6203 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: 541214 ave 541214 max 541214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541214 Ave neighs/atom = 135.3035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401852729842, Press = 9.58167358582765 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 ghost atom cutoff = 7 binsize = 3.5, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.168 -17475.168 -17636.883 -17636.883 312.84939 312.84939 44134.344 44134.344 1173.0591 1173.0591 3000 -17473.602 -17473.602 -17636.132 -17636.132 314.4235 314.4235 44178.785 44178.785 -631.15156 -631.15156 Loop time of 69.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.191 hours/ns, 14.475 timesteps/s, 57.898 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 | 68.936 | 68.936 | 68.936 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 0.03 Output | 0.00035758 | 0.00035758 | 0.00035758 | 0.0 | 0.00 Modify | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.17 Other | | 0.0106 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186 ave 6186 max 6186 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: 541366 ave 541366 max 541366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541366 Ave neighs/atom = 135.3415 Neighbor list builds = 0 Dangerous builds = 0 44166.4047688491 LAMMPS calculation completed