LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -82.5869 0) to (82.5829 82.5869 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68861 5.68861 4.02485 Created 1686 atoms 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68861 5.68861 4.02485 Created 1686 atoms 1686 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 40 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 38 atoms, new total = 3334 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 40 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8776.5554 0 -8776.5554 -1743.0513 522 0 -8811.563 0 -8811.563 -6482.1907 Loop time of 7.58183 on 1 procs for 522 steps with 3334 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 = -8776.55542984 -8811.56304125 -8811.56304125 Force two-norm initial, final = 17.2874 4.00075e-07 Force max component initial, final = 3.05862 9.10236e-08 Final line search alpha, max atom move = 1 9.10236e-08 Iterations, force evaluations = 522 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4324 | 7.4324 | 7.4324 | 0.0 | 98.03 Neigh | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.44 Comm | 0.055 | 0.055 | 0.055 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06132 | | | 0.81 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18711 ave 18711 max 18711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391674 ave 391674 max 391674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391674 Ave neighs/atom = 117.479 Neighbor list builds = 4 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 : 522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 522 0 -8811.563 0 -8811.563 -6482.1907 54901.077 985 0 -8812.1039 0 -8812.1039 -1869.3618 54577.581 Loop time of 7.38801 on 1 procs for 463 steps with 3334 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8811.56304125 -8812.10393769 -8812.10393769 Force two-norm initial, final = 251.409 0.0022167 Force max component initial, final = 192.29 0.00106095 Final line search alpha, max atom move = 0.327747 0.000347725 Iterations, force evaluations = 463 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1359 | 7.1359 | 7.1359 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045178 | 0.045178 | 0.045178 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2069 | | | 2.80 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18696 ave 18696 max 18696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391866 ave 391866 max 391866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391866 Ave neighs/atom = 117.536 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 40 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) = 9.595 | 9.595 | 9.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8812.1039 0 -8812.1039 -1869.3618 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18696 ave 18696 max 18696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391962 ave 391962 max 391962 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 = 391962 Ave neighs/atom = 117.565 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) = 9.595 | 9.595 | 9.595 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8812.1039 82.420659 165.1739 4.0090068 -1869.3618 0.016721454 -5608.1333 0.03102277 -8812.1039 2.5795936 336.922 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18696 ave 18696 max 18696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391962 ave 391962 max 391962 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467140 ave 467140 max 467140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467140 Ave neighs/atom = 140.114 Neighbor list builds = 0 Dangerous builds = 0 -8812.10393769176 3334 2.57959363108392 This indicates that LAMMPS ran successfully Total wall time: 0:00:15