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 = 4.0800535 4.0800535 4.0800535 Created orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.800535 40.800535 40.800535) create_atoms CPU = 0.001 seconds Initial system volume: 67919.9841958269 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_684444719999_001#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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15589.164 -15589.164 -15720.02 -15720.02 253.15 253.15 67919.984 67919.984 2057.7545 2057.7545 1000 -15449.345 -15449.345 -15580.825 -15580.825 254.3573 254.3573 68839.881 68839.881 -95.168447 -95.168447 Loop time of 12.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 7.158 ns/day, 3.353 hours/ns, 82.853 timesteps/s, 331.411 katom-step/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.73 | 11.73 | 11.73 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068189 | 0.068189 | 0.068189 | 0.0 | 0.56 Output | 0.00021288 | 0.00021288 | 0.00021288 | 0.0 | 0.00 Modify | 0.22797 | 0.22797 | 0.22797 | 0.0 | 1.89 Other | | 0.04291 | | | 0.36 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.444989113091, Press = 11.192302665177 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15449.345 -15449.345 -15580.825 -15580.825 254.3573 254.3573 68839.881 68839.881 -95.168447 -95.168447 2000 -15452.91 -15452.91 -15583.352 -15583.352 252.34937 252.34937 68847.558 68847.558 -734.68403 -734.68403 Loop time of 10.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 8.234 ns/day, 2.915 hours/ns, 95.301 timesteps/s, 381.203 katom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.199 | 10.199 | 10.199 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06097 | 0.06097 | 0.06097 | 0.0 | 0.58 Output | 9.0249e-05 | 9.0249e-05 | 9.0249e-05 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 1.88 Other | | 0.03509 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 566906 ave 566906 max 566906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566906 Ave neighs/atom = 141.7265 Neighbor list builds = 0 Dangerous builds = 0 68804.2087855896 LAMMPS calculation completed leted