LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -57.562 0) to (57.558 57.562 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69881 5.69881 4.04976 Created 810 atoms 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69881 5.69881 4.04976 Created 810 atoms 810 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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 = 1596 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.488 | 5.488 | 5.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5265.7945 0 -5265.7945 616.45632 112 0 -5284.2699 0 -5284.2699 -5476.584 Loop time of 1.54653 on 1 procs for 112 steps with 1596 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5265.79445279 -5284.26993902 -5284.26993902 Force two-norm initial, final = 22.7815 0.052209 Force max component initial, final = 5.3727 0.00961303 Final line search alpha, max atom move = 3.8147e-06 3.66708e-08 Iterations, force evaluations = 112 243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 98.09 Neigh | 0.010346 | 0.010346 | 0.010346 | 0.0 | 0.67 Comm | 0.011021 | 0.011021 | 0.011021 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008111 | | | 0.52 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10352 ave 10352 max 10352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230813 ave 230813 max 230813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230813 Ave neighs/atom = 144.62 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 : 112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.488 | 5.488 | 5.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112 0 -5284.2699 0 -5284.2699 -5476.584 26834.958 123 0 -5284.5036 0 -5284.5036 -1172.3198 26680.92 Loop time of 0.307074 on 1 procs for 11 steps with 1596 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5284.26993902 -5284.50363241 -5284.50363241 Force two-norm initial, final = 108.71 0.632417 Force max component initial, final = 81.5809 0.489576 Final line search alpha, max atom move = 3.11674e-08 1.52588e-08 Iterations, force evaluations = 11 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29687 | 0.29687 | 0.29687 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008188 | | | 2.67 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230834 ave 230834 max 230834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230834 Ave neighs/atom = 144.633 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.626 | 5.626 | 5.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5284.5036 0 -5284.5036 -1172.3198 Loop time of 0 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231491 ave 231491 max 231491 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 = 231491 Ave neighs/atom = 145.044 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) = 5.626 | 5.626 | 5.626 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5284.5036 57.509727 115.12401 4.0298937 -1172.3198 29.374144 -3522.9027 -23.430848 -5284.5036 2.5241796 618.36071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10344 ave 10344 max 10344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231491 ave 231491 max 231491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273324 ave 273324 max 273324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273324 Ave neighs/atom = 171.256 Neighbor list builds = 0 Dangerous builds = 0 -5284.50363241292 1596 2.52417964330478 This indicates that LAMMPS ran successfully Total wall time: 0:00:02