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 = 6.0834694 6.0834694 6.0834694 Created orthogonal box = (0 0 0) to (60.834694 60.834694 60.834694) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (60.834694 60.834694 60.834694) create_atoms CPU = 0.001 seconds Initial system volume: 225140.684924316 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_964297938209_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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 7 7 7 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6697.234 -6697.234 -6838.4284 -6838.4284 273.15 273.15 225140.68 225140.68 669.8581 669.8581 1000 -6550.7642 -6550.7642 -6693.1362 -6693.1362 275.42829 275.42829 229147.45 229147.45 75.960269 75.960269 Loop time of 30.5266 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.480 hours/ns, 32.758 timesteps/s, 131.033 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 | 30.081 | 30.081 | 30.081 | 0.0 | 98.54 Neigh | 0.23753 | 0.23753 | 0.23753 | 0.0 | 0.78 Comm | 0.04587 | 0.04587 | 0.04587 | 0.0 | 0.15 Output | 0.00013678 | 0.00013678 | 0.00013678 | 0.0 | 0.00 Modify | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.47 Other | | 0.01909 | | | 0.06 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: 1.51459e+06 ave 1.51459e+06 max 1.51459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1514588 Ave neighs/atom = 378.647 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.329655723071, Press = 11.7628608112708 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 = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, 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 -6550.7642 -6550.7642 -6693.1362 -6693.1362 275.42829 275.42829 229147.45 229147.45 75.960269 75.960269 2000 -6543.6384 -6543.6384 -6686.1978 -6686.1978 275.79072 275.79072 229855.67 229855.67 -181.30809 -181.30809 Loop time of 31.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 timesteps/s, 125.927 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 | 31.352 | 31.352 | 31.352 | 0.0 | 98.70 Neigh | 0.20177 | 0.20177 | 0.20177 | 0.0 | 0.64 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 0.14 Output | 7.8838e-05 | 7.8838e-05 | 7.8838e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 0.46 Other | | 0.01794 | | | 0.06 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: 1.51567e+06 ave 1.51567e+06 max 1.51567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515670 Ave neighs/atom = 378.9175 Neighbor list builds = 6 Dangerous builds = 0 229361.667519015 LAMMPS calculation completed