LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -55.0255 0) to (55.0215 55.0255 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05603 5.05603 4.04526 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05603 5.05603 4.04526 Created 742 atoms 742 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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 24 atoms, new total = 1460 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4953.0701 0 -4953.0701 -2013.4361 403 0 -4962.5789 0 -4962.5789 -5186.9818 Loop time of 3.65206 on 1 procs for 403 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4953.07010012 -4962.5788838 -4962.5788838 Force two-norm initial, final = 13.9002 1.181e-07 Force max component initial, final = 3.25446 1.19894e-08 Final line search alpha, max atom move = 1 1.19894e-08 Iterations, force evaluations = 403 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.589 | 3.589 | 3.589 | 0.0 | 98.27 Neigh | 0.010517 | 0.010517 | 0.010517 | 0.0 | 0.29 Comm | 0.028147 | 0.028147 | 0.028147 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02444 | | | 0.67 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9774 ave 9774 max 9774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173444 ave 173444 max 173444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173444 Ave neighs/atom = 118.797 Neighbor list builds = 2 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 : 403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 403 0 -4962.5789 0 -4962.5789 -5186.9818 24494.743 1403 0 -4962.8042 0 -4962.8042 -638.16118 24354.257 Loop time of 9.24496 on 1 procs for 1000 steps with 1460 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4962.5788838 -4962.80418319 -4962.80418329 Force two-norm initial, final = 109.753 0.0432643 Force max component initial, final = 79.9684 0.0360996 Final line search alpha, max atom move = 0.0914086 0.00329981 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9136 | 8.9136 | 8.9136 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060705 | 0.060705 | 0.060705 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2706 | | | 2.93 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9806 ave 9806 max 9806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173462 ave 173462 max 173462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173462 Ave neighs/atom = 118.81 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 26 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) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4962.8042 0 -4962.8042 -638.16118 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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 | | 1.192e-06 | | |100.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9888 ave 9888 max 9888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174105 ave 174105 max 174105 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 = 174105 Ave neighs/atom = 119.25 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) = 5.197 | 5.197 | 5.197 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4962.8042 54.880618 110.05105 4.0323823 -638.16118 2.3687786 -1918.3658 1.5135249 -4962.8042 2.4629043 964.89344 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9888 ave 9888 max 9888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174105 ave 174105 max 174105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206068 ave 206068 max 206068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206068 Ave neighs/atom = 141.142 Neighbor list builds = 0 Dangerous builds = 0 -4962.80418328943 1460 2.46290427861069 This indicates that LAMMPS ran successfully Total wall time: 0:00:12