LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -79.4062 0) to (39.7011 79.4062 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.32077 5.32077 4.03104 Created 778 atoms 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.32077 5.32077 4.03104 Created 778 atoms 778 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 = 11 42 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 14 atoms, new total = 1542 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 = 11 42 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5141.9423 0 -5141.9423 3218.6562 366 0 -5168.735 0 -5168.735 -1847.4347 Loop time of 2.51107 on 1 procs for 366 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5141.94233796 -5168.73504462 -5168.73504462 Force two-norm initial, final = 32.8302 1.05488e-05 Force max component initial, final = 7.95535 2.66908e-06 Final line search alpha, max atom move = 1 2.66908e-06 Iterations, force evaluations = 366 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4618 | 2.4618 | 2.4618 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026681 | 0.026681 | 0.026681 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02261 | | | 0.90 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10153 ave 10153 max 10153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173669 ave 173669 max 173669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173669 Ave neighs/atom = 112.626 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 : 366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press Volume 366 0 -5168.735 0 -5168.735 -1847.4347 25415.803 1366 0 -5168.7654 0 -5168.7654 -495.76214 25369.081 Loop time of 7.14777 on 1 procs for 1000 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5168.73504462 -5168.76535267 -5168.76535267 Force two-norm initial, final = 36.5219 0.00111384 Force max component initial, final = 32.6135 0.00110842 Final line search alpha, max atom move = 1 0.00110842 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7664 | 6.7664 | 6.7664 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06768 | 0.06768 | 0.06768 | 0.0 | 0.95 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3137 | | | 4.39 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173310 ave 173310 max 173310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173310 Ave neighs/atom = 112.393 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 = 11 42 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) = 5.225 | 5.225 | 5.225 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5168.7654 0 -5168.7654 -495.76214 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173326 ave 173326 max 173326 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 = 173326 Ave neighs/atom = 112.403 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) = 5.225 | 5.225 | 5.225 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5168.7654 39.626423 158.81247 4.0312086 -495.76214 0.0065510262 -1487.363 0.070004752 -5168.7654 2.5021216 762.70234 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173326 ave 173326 max 173326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203648 ave 203648 max 203648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203648 Ave neighs/atom = 132.067 Neighbor list builds = 0 Dangerous builds = 0 -5168.76535267081 1542 2.50212158844825 This indicates that LAMMPS ran successfully Total wall time: 0:00:09