LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -55.4997 0) to (33.9843 55.4997 8.63203) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.48134 5.3706 5.75469 Created 1491 atoms create_atoms CPU = 0.00046587 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.48134 5.3706 5.75469 Created 1491 atoms create_atoms CPU = 0.000367165 secs 1491 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 30 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.955 | 6.955 | 6.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13281.211 0 -13281.211 2251.0265 56 0 -13330.006 0 -13330.006 -5727.5928 Loop time of 1.11796 on 1 procs for 56 steps with 2952 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13281.2113363 -13329.9963538 -13330.0058407 Force two-norm initial, final = 41.165 0.329925 Force max component initial, final = 5.81238 0.0491224 Final line search alpha, max atom move = 1 0.0491224 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 97.43 Neigh | 0.014955 | 0.014955 | 0.014955 | 0.0 | 1.34 Comm | 0.0068736 | 0.0068736 | 0.0068736 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006943 | | | 0.62 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 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: 514254 ave 514254 max 514254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514254 Ave neighs/atom = 174.205 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.955 | 6.955 | 6.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -13330.006 0 -13330.006 -5727.5928 32562.077 58 0 -13330.13 0 -13330.13 -1410.9037 32484.861 Loop time of 0.0461469 on 1 procs for 2 steps with 2952 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13330.0058407 -13330.1201062 -13330.1302305 Force two-norm initial, final = 145.553 6.38397 Force max component initial, final = 118.357 5.74988 Final line search alpha, max atom move = 2.6996e-05 0.000155224 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044872 | 0.044872 | 0.044872 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001013 | | | 2.20 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10418 ave 10418 max 10418 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: 514836 ave 514836 max 514836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514836 Ave neighs/atom = 174.402 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 7.093 | 7.093 | 7.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13330.13 0 -13330.13 -1410.9037 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 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: 514986 ave 514986 max 514986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514986 Ave neighs/atom = 174.453 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) = 7.093 | 7.093 | 7.093 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 -13330.13 -13330.13 33.952906 110.99939 8.6195275 -1410.9037 -1410.9037 283.32615 -4380.43 -135.60736 2.243655 911.23911 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257493 ave 257493 max 257493 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514986 ave 514986 max 514986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514986 Ave neighs/atom = 174.453 Neighbor list builds = 0 Dangerous builds = 0 2952 -13330.1302305484 eV 2.24365496444443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01