LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -40.3144 0) to (4.03104 40.3144 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created 42 atoms 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created 42 atoms 42 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 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 4 atoms, new total = 80 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 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) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -264.498 0 -264.498 17042.664 133 0 -268.74241 0 -268.74241 -73.909922 Loop time of 0.046699 on 1 procs for 133 steps with 80 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -264.498003401 -268.742405364 -268.742405364 Force two-norm initial, final = 12.4109 4.74109e-07 Force max component initial, final = 4.18002 1.01874e-07 Final line search alpha, max atom move = 1 1.01874e-07 Iterations, force evaluations = 133 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044189 | 0.044189 | 0.044189 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 4.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006406 | | | 1.37 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10056 ave 10056 max 10056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10056 Ave neighs/atom = 125.7 Neighbor list builds = 0 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 : 133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.325 | 4.325 | 4.325 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133 0 -268.74241 0 -268.74241 -73.909922 1310.1574 176 0 -268.74241 0 -268.74241 -22.888252 1310.067 Loop time of 0.0182569 on 1 procs for 43 steps with 80 atoms 109.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -268.742405364 -268.74240697 -268.74240697 Force two-norm initial, final = 0.0657947 2.78195e-08 Force max component initial, final = 0.0465238 4.73598e-09 Final line search alpha, max atom move = 0.5 2.36799e-09 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015485 | 0.015485 | 0.015485 | 0.0 | 84.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 3.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00221 | | | 12.10 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10224 ave 10224 max 10224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10224 Ave neighs/atom = 127.8 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.74241 0 -268.74241 -22.888252 Loop time of 0 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10224 ave 10224 max 10224 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 = 10224 Ave neighs/atom = 127.8 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) = 4.462 | 4.462 | 4.462 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -268.74241 4.0308969 80.628784 4.0308969 -22.888252 -4.3812281e-07 -68.664756 1.8730187e-07 -268.74241 2.8502746 3.2912993e-15 Loop time of 0 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10224 ave 10224 max 10224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10720 ave 10720 max 10720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10720 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 -268.742406969992 80 2.85027455195792 This indicates that LAMMPS ran successfully Total wall time: 0:00:00