LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms 725 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71965 5.71965 4.05 Created 725 atoms 725 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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 26 atoms, new total = 1424 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.432 | 5.432 | 5.432 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4758.1501 0 -4758.1501 -4181.7152 256 0 -4773.195 0 -4773.195 -9182.9199 Loop time of 2.59812 on 1 procs for 256 steps with 1424 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 = -4758.15006517 -4773.19503441 -4773.19503441 Force two-norm initial, final = 7.44673 1.33947e-05 Force max component initial, final = 1.45429 1.36839e-06 Final line search alpha, max atom move = 1 1.36839e-06 Iterations, force evaluations = 256 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5513 | 2.5513 | 2.5513 | 0.0 | 98.20 Neigh | 0.012342 | 0.012342 | 0.012342 | 0.0 | 0.48 Comm | 0.020195 | 0.020195 | 0.020195 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01429 | | | 0.55 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10325 ave 10325 max 10325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207257 ave 207257 max 207257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207257 Ave neighs/atom = 145.546 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.439 | 5.439 | 5.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -4773.195 0 -4773.195 -9182.9199 24049.49 1256 0 -4773.6097 0 -4773.6097 -3036.6564 23857.392 Loop time of 10.5953 on 1 procs for 1000 steps with 1424 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4773.19503441 -4773.6097446 -4773.60974542 Force two-norm initial, final = 146.568 0.124026 Force max component initial, final = 105.307 0.0974426 Final line search alpha, max atom move = 0.0229859 0.00223981 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.23 | 10.23 | 10.23 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066787 | 0.066787 | 0.066787 | 0.0 | 0.63 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2989 | | | 2.82 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9730 ave 9730 max 9730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207453 ave 207453 max 207453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207453 Ave neighs/atom = 145.683 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4773.6097 0 -4773.6097 -3036.6564 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10295 ave 10295 max 10295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208185 ave 208185 max 208185 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 = 208185 Ave neighs/atom = 146.197 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) = 5.577 | 5.577 | 5.577 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4773.6097 54.258444 108.98245 4.0345867 -3036.6564 1.7253382 -9118.2136 6.5189902 -4773.6097 2.6213844 303.82574 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10295 ave 10295 max 10295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208185 ave 208185 max 208185 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245544 ave 245544 max 245544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245544 Ave neighs/atom = 172.433 Neighbor list builds = 0 Dangerous builds = 0 -4773.60974541631 1424 2.62138437638919 This indicates that LAMMPS ran successfully Total wall time: 0:00:13