LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -57.2798 0) to (28.6379 57.2798 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58206 4.58206 4.05 Created 402 atoms 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58206 4.58206 4.05 Created 402 atoms 402 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 28 1 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: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 12 atoms, new total = 792 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2645.6219 0 -2645.6219 -491.62665 440 0 -2653.6667 0 -2653.6667 -4399.4718 Loop time of 1.9015 on 1 procs for 440 steps with 792 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2645.62189886 -2653.66669867 -2653.66669867 Force two-norm initial, final = 10.9749 1.8054e-05 Force max component initial, final = 3.2422 3.93789e-06 Final line search alpha, max atom move = 1 3.93789e-06 Iterations, force evaluations = 440 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8638 | 1.8638 | 1.8638 | 0.0 | 98.02 Neigh | 0.0031919 | 0.0031919 | 0.0031919 | 0.0 | 0.17 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01481 | | | 0.78 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94174 ave 94174 max 94174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94174 Ave neighs/atom = 118.907 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.519 | 4.519 | 4.519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 440 0 -2653.6667 0 -2653.6667 -4399.4718 13287.01 1440 0 -2653.7473 0 -2653.7473 -822.28188 13225.698 Loop time of 4.43628 on 1 procs for 1000 steps with 792 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2653.66669867 -2653.74726463 -2653.74726567 Force two-norm initial, final = 46.6551 0.0837045 Force max component initial, final = 35.7062 0.0714328 Final line search alpha, max atom move = 0.00773287 0.000552381 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2094 | 4.2094 | 4.2094 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041626 | 0.041626 | 0.041626 | 0.0 | 0.94 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1853 | | | 4.18 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6363 ave 6363 max 6363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94239 ave 94239 max 94239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94239 Ave neighs/atom = 118.989 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 4.657 | 4.657 | 4.657 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2653.7473 0 -2653.7473 -822.28188 Loop time of 0 on 1 procs for 0 steps with 792 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94278 ave 94278 max 94278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94278 Ave neighs/atom = 119.038 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.657 | 4.657 | 4.657 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2653.7473 28.591915 114.55953 4.0377938 -822.28188 4.266025 -2462.4843 -8.6273659 -2653.7473 2.5035574 406.84402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 atoms 0.0% CPU use with 1 MPI tasks x no 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6378 ave 6378 max 6378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94278 ave 94278 max 94278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110448 ave 110448 max 110448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110448 Ave neighs/atom = 139.455 Neighbor list builds = 0 Dangerous builds = 0 -2653.74726566701 792 2.50355742736548 This indicates that LAMMPS ran successfully Total wall time: 0:00:06