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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0 0 0) to (35.192937 35.192937 35.192937) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.192937 35.192937 35.192937) create_atoms CPU = 0.001 seconds Initial system volume: 43587.9574278218 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17637.098 -17637.098 -17798.969 -17798.969 313.15 313.15 43587.957 43587.957 3966.6688 3966.6688 1000 -17466.816 -17466.816 -17626.344 -17626.344 308.61848 308.61848 43603.407 43603.407 198.34187 198.34187 Loop time of 10.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 8.405 ns/day, 2.855 hours/ns, 97.285 timesteps/s, 389.138 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 | 10.11 | 10.11 | 10.11 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029526 | 0.029526 | 0.029526 | 0.0 | 0.29 Output | 8.9318e-05 | 8.9318e-05 | 8.9318e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 1.23 Other | | 0.01332 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.484158621241, Press = -103.969078266227 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17466.816 -17466.816 -17626.344 -17626.344 308.61848 308.61848 43603.407 43603.407 198.34187 198.34187 2000 -17463.308 -17463.308 -17619.997 -17619.997 303.12584 303.12584 43653.49 43653.49 -1622.6206 -1622.6206 Loop time of 10.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 8.242 ns/day, 2.912 hours/ns, 95.390 timesteps/s, 381.561 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 | 10.32 | 10.32 | 10.32 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028482 | 0.028482 | 0.028482 | 0.0 | 0.27 Output | 6.422e-05 | 6.422e-05 | 6.422e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 1.17 Other | | 0.01268 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 693280 ave 693280 max 693280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693280 Ave neighs/atom = 173.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840492036913, Press = -7.60361375434059 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17463.308 -17463.308 -17619.997 -17619.997 303.12584 303.12584 43653.49 43653.49 -1622.6206 -1622.6206 3000 -17480.96 -17480.96 -17641.029 -17641.029 309.66289 309.66289 43596.064 43596.064 488.29949 488.29949 Loop time of 10.9308 on 1 procs for 1000 steps with 4000 atoms Performance: 7.904 ns/day, 3.036 hours/ns, 91.484 timesteps/s, 365.937 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 | 10.768 | 10.768 | 10.768 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 0.27 Output | 4.7639e-05 | 4.7639e-05 | 4.7639e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 1.12 Other | | 0.0116 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 691820 ave 691820 max 691820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691820 Ave neighs/atom = 172.955 Neighbor list builds = 0 Dangerous builds = 0 43610.16413633 LAMMPS calculation completed