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 = 2.8553128 2.8553128 2.8553128 Created orthogonal box = (0 0 0) to (28.553128 28.553128 28.553128) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553128 28.553128 28.553128) create_atoms CPU = 0.000 seconds Initial system volume: 23278.8256346449 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_884343146310_006#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7950.2173 -7950.2173 -8025.9646 -8025.9646 293.15 293.15 23278.826 23278.826 3475.5075 3475.5075 1000 -7875.696 -7875.696 -7950.0134 -7950.0134 287.61579 287.61579 23368.162 23368.162 1051.319 1051.319 Loop time of 4.20997 on 1 procs for 1000 steps with 2000 atoms Performance: 20.523 ns/day, 1.169 hours/ns, 237.532 timesteps/s, 475.063 katom-step/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0982 | 4.0982 | 4.0982 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.61 Output | 9.2332e-05 | 9.2332e-05 | 9.2332e-05 | 0.0 | 0.00 Modify | 0.078729 | 0.078729 | 0.078729 | 0.0 | 1.87 Other | | 0.007105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353320652871, Press = -8.42289060053426 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7875.696 -7875.696 -7950.0134 -7950.0134 287.61579 287.61579 23368.162 23368.162 1051.319 1051.319 2000 -7876.1871 -7876.1871 -7951.338 -7951.338 290.8415 290.8415 23385.234 23385.234 60.550085 60.550085 Loop time of 4.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 17.770 ns/day, 1.351 hours/ns, 205.668 timesteps/s, 411.336 katom-step/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7526 | 4.7526 | 4.7526 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022423 | 0.022423 | 0.022423 | 0.0 | 0.46 Output | 4.6406e-05 | 4.6406e-05 | 4.6406e-05 | 0.0 | 0.00 Modify | 0.079489 | 0.079489 | 0.079489 | 0.0 | 1.63 Other | | 0.007691 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 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: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925855080085, Press = -6.01755557817025 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7876.1871 -7876.1871 -7951.338 -7951.338 290.8415 290.8415 23385.234 23385.234 60.550085 60.550085 3000 -7869.8332 -7869.8332 -7943.4606 -7943.4606 284.94559 284.94559 23383.223 23383.223 -90.922831 -90.922831 Loop time of 4.46571 on 1 procs for 1000 steps with 2000 atoms Performance: 19.347 ns/day, 1.240 hours/ns, 223.929 timesteps/s, 447.857 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 | 4.3666 | 4.3666 | 4.3666 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.49 Output | 3.3593e-05 | 3.3593e-05 | 3.3593e-05 | 0.0 | 0.00 Modify | 0.070575 | 0.070575 | 0.070575 | 0.0 | 1.58 Other | | 0.006843 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277368 ave 277368 max 277368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277368 Ave neighs/atom = 138.684 Neighbor list builds = 0 Dangerous builds = 0 23390.7013410295 LAMMPS calculation completed