LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -43.636681 0.0000000) to (53.439378 43.636681 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1243239 5.3794195 5.8968992 Created 1757 atoms create_atoms CPU = 0.001 seconds 1757 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3444 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.519 | 6.519 | 6.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14460.337 0 -14460.337 -4060.1077 212 0 -14590.04 0 -14590.04 -24188.421 Loop time of 38.7833 on 1 procs for 212 steps with 3444 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14460.3365867119 -14590.0261459786 -14590.0398574258 Force two-norm initial, final = 47.307220 0.33674815 Force max component initial, final = 8.5317524 0.055595879 Final line search alpha, max atom move = 1.0000000 0.055595879 Iterations, force evaluations = 212 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.663 | 38.663 | 38.663 | 0.0 | 99.69 Neigh | 0.06825 | 0.06825 | 0.06825 | 0.0 | 0.18 Comm | 0.023858 | 0.023858 | 0.023858 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02863 | | | 0.07 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9343.00 ave 9343 max 9343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406260.0 ave 406260 max 406260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406260 Ave neighs/atom = 117.96167 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.519 | 6.519 | 6.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -14590.04 0 -14590.04 -24188.421 41253.24 222 0 -14594.046 0 -14594.046 -3469.6148 40738.22 Loop time of 1.13209 on 1 procs for 10 steps with 3444 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14590.0398574258 -14594.043533816 -14594.0462719979 Force two-norm initial, final = 842.09912 9.3403677 Force max component initial, final = 671.99043 9.3165320 Final line search alpha, max atom move = 5.2608416e-05 0.00049012799 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1282 | 1.1282 | 1.1282 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006232 | 0.0006232 | 0.0006232 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003274 | | | 0.29 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9166.00 ave 9166 max 9166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406518.0 ave 406518 max 406518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406518 Ave neighs/atom = 118.03659 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.656 | 6.656 | 6.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14594.046 0 -14594.046 -3469.6148 Loop time of 2.2999e-06 on 1 procs for 0 steps with 3444 atoms 173.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.3e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220.00 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418032.0 ave 418032 max 418032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418032 Ave neighs/atom = 121.37979 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.656 | 6.656 | 6.656 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -14594.046 -14594.046 52.958555 87.273361 8.8142269 -3469.6148 -3469.6148 -363.10925 -10045.773 0.037817251 2.3800827 9037.9763 Loop time of 2.4999e-06 on 1 procs for 0 steps with 3444 atoms 200.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.5e-06 | | |100.00 Nlocal: 3444.00 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9220.00 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 209016.0 ave 209016 max 209016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418032.0 ave 418032 max 418032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418032 Ave neighs/atom = 121.37979 Neighbor list builds = 0 Dangerous builds = 0 3444 -14594.0462719979 eV 2.38008271300984 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40