LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -59.4302 0) to (59.4261 59.4302 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.45194 5.45194 4.02485 Created 874 atoms 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.45194 5.45194 4.02485 Created 874 atoms 874 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 = 15 29 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 = 1722 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 = 15 29 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4525.6181 0 -4525.6181 -1933.9042 305 0 -4542.4193 0 -4542.4193 -5320.9687 Loop time of 4.49411 on 1 procs for 305 steps with 1722 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4525.61812858 -4542.41931791 -4542.41931791 Force two-norm initial, final = 16.2067 1.27823e-05 Force max component initial, final = 3.81929 3.03581e-06 Final line search alpha, max atom move = 1 3.03581e-06 Iterations, force evaluations = 305 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3834 | 4.3834 | 4.3834 | 0.0 | 97.54 Neigh | 0.021182 | 0.021182 | 0.021182 | 0.0 | 0.47 Comm | 0.069231 | 0.069231 | 0.069231 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02026 | | | 0.45 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10838 ave 10838 max 10838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202618 ave 202618 max 202618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202618 Ave neighs/atom = 117.664 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 : 305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 305 0 -4542.4193 0 -4542.4193 -5320.9687 28429.126 1305 0 -4542.7134 0 -4542.7134 -580.19546 28256.267 Loop time of 11.2173 on 1 procs for 1000 steps with 1722 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4542.41931791 -4542.71343586 -4542.71343586 Force two-norm initial, final = 133.277 0.0108537 Force max component initial, final = 100.972 0.00927468 Final line search alpha, max atom move = 0.337184 0.00312727 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.816 | 10.816 | 10.816 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06954 | 0.06954 | 0.06954 | 0.0 | 0.62 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3318 | | | 2.96 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10833 ave 10833 max 10833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202595 ave 202595 max 202595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202595 Ave neighs/atom = 117.651 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 = 15 29 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) = 5.652 | 5.652 | 5.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4542.7134 0 -4542.7134 -580.19546 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10838 ave 10838 max 10838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202702 ave 202702 max 202702 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 = 202702 Ave neighs/atom = 117.713 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) = 5.652 | 5.652 | 5.652 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4542.7134 59.296755 118.86031 4.009101 -580.19546 -0.083633745 -1739.9789 -0.52383219 -4542.7134 2.5449407 1093.9482 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10838 ave 10838 max 10838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202702 ave 202702 max 202702 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240452 ave 240452 max 240452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240452 Ave neighs/atom = 139.635 Neighbor list builds = 0 Dangerous builds = 0 -4542.71343586396 1722 2.54494071788596 This indicates that LAMMPS ran successfully Total wall time: 0:00:15