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 = 4.9355448 4.9355448 4.9355448 Created orthogonal box = (0 0 0) to (49.355448 49.355448 49.355448) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.355448 49.355448 49.355448) create_atoms CPU = 0.001 seconds Initial system volume: 120227.910676901 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_370271093517_004#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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, 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) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8009.5842 -8009.5842 -8140.4403 -8140.4403 253.15 253.15 120227.91 120227.91 1162.5251 1162.5251 1000 -7872.9876 -7872.9876 -8003.5038 -8003.5038 252.49246 252.49246 121812.65 121812.65 146.1329 146.1329 Loop time of 21.459 on 1 procs for 1000 steps with 4000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.600 timesteps/s, 186.402 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.201 | 21.201 | 21.201 | 0.0 | 98.80 Neigh | 0.063823 | 0.063823 | 0.063823 | 0.0 | 0.30 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 0.21 Output | 0.00010118 | 0.00010118 | 0.00010118 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.61 Other | | 0.01814 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50835e+06 ave 1.50835e+06 max 1.50835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1508348 Ave neighs/atom = 377.087 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 251.7655701779, Press = -3.49447191807158 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 = 14.1002 ghost atom cutoff = 14.1002 binsize = 7.0501, 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) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7872.9876 -7872.9876 -8003.5038 -8003.5038 252.49246 252.49246 121812.65 121812.65 146.1329 146.1329 2000 -7891.6301 -7891.6301 -8021.2298 -8021.2298 250.71935 250.71935 121798.93 121798.93 -354.9604 -354.9604 Loop time of 20.5704 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.613 timesteps/s, 194.454 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.39 | 20.39 | 20.39 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039827 | 0.039827 | 0.039827 | 0.0 | 0.19 Output | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.61 Other | | 0.01493 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.50779e+06 ave 1.50779e+06 max 1.50779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1507788 Ave neighs/atom = 376.947 Neighbor list builds = 0 Dangerous builds = 0 121830.945667073 LAMMPS calculation completed eted