LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -40.5193 0) to (20.2576 40.5193 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67214 5.67214 4.05153 Created 201 atoms 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67214 5.67214 4.05153 Created 201 atoms 201 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 21 2 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 10 atoms, new total = 392 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 21 2 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1292.7954 0 -1292.7954 11900.075 221 0 -1310.2659 0 -1310.2659 -7507.1812 Loop time of 0.52767 on 1 procs for 221 steps with 392 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1292.79540621 -1310.26585863 -1310.26585863 Force two-norm initial, final = 43.8519 3.63562e-06 Force max component initial, final = 13.2248 1.13166e-06 Final line search alpha, max atom move = 1 1.13166e-06 Iterations, force evaluations = 221 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49931 | 0.49931 | 0.49931 | 0.0 | 94.63 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 1.91 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 2.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003379 | | | 0.64 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44767 ave 44767 max 44767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44767 Ave neighs/atom = 114.202 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221 0 -1310.2659 0 -1310.2659 -7507.1812 6651.1912 1221 0 -1310.3343 0 -1310.3343 -3019.9442 6619.4339 Loop time of 2.32605 on 1 procs for 1000 steps with 392 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1310.26585863 -1310.33433234 -1310.33433234 Force two-norm initial, final = 30.4133 0.00130968 Force max component initial, final = 27.2804 0.00122456 Final line search alpha, max atom move = 1 0.00122456 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1908 | 2.1908 | 2.1908 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023249 | 0.023249 | 0.023249 | 0.0 | 1.00 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.112 | | | 4.81 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44822 ave 44822 max 44822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44822 Ave neighs/atom = 114.342 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 6 21 2 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1310.3343 0 -1310.3343 -3019.9442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44846 ave 44846 max 44846 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 = 44846 Ave neighs/atom = 114.403 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) = 4.532 | 4.532 | 4.532 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1310.3343 20.266517 81.03863 4.0304139 -3019.9442 0.29652349 -9060.0733 -0.0556921 -1310.3343 2.60082 256.04538 Loop time of 0 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44846 ave 44846 max 44846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 131.99 Neighbor list builds = 0 Dangerous builds = 0 -1310.33433233619 392 2.60081997487494 This indicates that LAMMPS ran successfully Total wall time: 0:00:02