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 = 2.8436425 2.8436425 2.8436425 Created orthogonal box = (0 0 0) to (28.436425 28.436425 28.436425) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.436425 28.436425 28.436425) create_atoms CPU = 0.000 seconds Initial system volume: 22994.5547303473 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7957.202 -7957.202 -8043.285 -8043.285 333.15 333.15 22994.555 22994.555 3998.7281 3998.7281 1000 -7873.1756 -7873.1756 -7958.778 -7958.778 331.28997 331.28997 23146.07 23146.07 -161.62528 -161.62528 Loop time of 5.69884 on 1 procs for 1000 steps with 2000 atoms Performance: 15.161 ns/day, 1.583 hours/ns, 175.474 timesteps/s, 350.948 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6054 | 5.6054 | 5.6054 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 0.35 Output | 6.7477e-05 | 6.7477e-05 | 6.7477e-05 | 0.0 | 0.00 Modify | 0.066461 | 0.066461 | 0.066461 | 0.0 | 1.17 Other | | 0.006768 | | | 0.12 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.576984699377, Press = 44.5441902605479 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7873.1756 -7873.1756 -7958.778 -7958.778 331.28997 331.28997 23146.07 23146.07 -161.62528 -161.62528 2000 -7868.665 -7868.665 -7956.1467 -7956.1467 338.56322 338.56322 23151.71 23151.71 -836.8506 -836.8506 Loop time of 6.31926 on 1 procs for 1000 steps with 2000 atoms Performance: 13.672 ns/day, 1.755 hours/ns, 158.246 timesteps/s, 316.493 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.224 | 6.224 | 6.224 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 0.32 Output | 7.0152e-05 | 7.0152e-05 | 7.0152e-05 | 0.0 | 0.00 Modify | 0.068355 | 0.068355 | 0.068355 | 0.0 | 1.08 Other | | 0.006744 | | | 0.11 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: 343328 ave 343328 max 343328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343328 Ave neighs/atom = 171.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.198512790425, Press = 5.72060181774561 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7868.665 -7868.665 -7956.1467 -7956.1467 338.56322 338.56322 23151.71 23151.71 -836.8506 -836.8506 3000 -7870.7273 -7870.7273 -7956.8835 -7956.8835 333.43321 333.43321 23167.966 23167.966 -1158.6097 -1158.6097 Loop time of 6.47984 on 1 procs for 1000 steps with 2000 atoms Performance: 13.334 ns/day, 1.800 hours/ns, 154.325 timesteps/s, 308.650 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3822 | 6.3822 | 6.3822 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020502 | 0.020502 | 0.020502 | 0.0 | 0.32 Output | 4.6838e-05 | 4.6838e-05 | 4.6838e-05 | 0.0 | 0.00 Modify | 0.070146 | 0.070146 | 0.070146 | 0.0 | 1.08 Other | | 0.006934 | | | 0.11 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: 343634 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 171.817 Neighbor list builds = 0 Dangerous builds = 0 23141.4779802145 LAMMPS calculation completed