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 = 3.9946166 3.9946166 3.9946166 Created orthogonal box = (0 0 0) to (39.946166 39.946166 39.946166) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.946166 39.946166 39.946166) create_atoms CPU = 0.001 seconds Initial system volume: 63741.9460982933 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12967.237 -12967.237 -13139.446 -13139.446 333.15 333.15 63741.946 63741.946 2885.6875 2885.6875 1000 -12789.167 -12789.167 -12959.868 -12959.868 330.23248 330.23248 65420.061 65420.061 470.04219 470.04219 Loop time of 17.2585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.006 ns/day, 4.794 hours/ns, 57.942 timesteps/s, 231.770 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 | 17.004 | 17.004 | 17.004 | 0.0 | 98.52 Neigh | 0.090428 | 0.090428 | 0.090428 | 0.0 | 0.52 Comm | 0.024298 | 0.024298 | 0.024298 | 0.0 | 0.14 Output | 7.6644e-05 | 7.6644e-05 | 7.6644e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.73 Other | | 0.01445 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 472468 ave 472468 max 472468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472468 Ave neighs/atom = 118.117 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.864203004533, Press = 18.3542793555385 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12789.167 -12789.167 -12959.868 -12959.868 330.23248 330.23248 65420.061 65420.061 470.04219 470.04219 2000 -12782.756 -12782.756 -12957.982 -12957.982 338.98624 338.98624 65554.483 65554.483 -28.969269 -28.969269 Loop time of 18.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 4.743 ns/day, 5.060 hours/ns, 54.901 timesteps/s, 219.606 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 | 18.011 | 18.011 | 18.011 | 0.0 | 98.88 Neigh | 0.031216 | 0.031216 | 0.031216 | 0.0 | 0.17 Comm | 0.023758 | 0.023758 | 0.023758 | 0.0 | 0.13 Output | 6.5673e-05 | 6.5673e-05 | 6.5673e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.75 Other | | 0.0128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 471560 ave 471560 max 471560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471560 Ave neighs/atom = 117.89 Neighbor list builds = 2 Dangerous builds = 0 65522.050502852 LAMMPS calculation completed ed