LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -80.3943 0) to (80.3902 80.3943 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1578 atoms 1578 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71301 5.71301 4.05 Created 1578 atoms 1578 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 22 43 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 36 atoms, new total = 3120 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 22 43 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10452.053 0 -10452.053 -1535.2112 380 0 -10474.645 0 -10474.645 -4710.7056 Loop time of 4.38161 on 1 procs for 380 steps with 3120 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10452.0531977 -10474.6452512 -10474.6452512 Force two-norm initial, final = 17.4036 9.09618e-07 Force max component initial, final = 4.51492 2.03497e-07 Final line search alpha, max atom move = 1 2.03497e-07 Iterations, force evaluations = 380 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2617 | 4.2617 | 4.2617 | 0.0 | 97.26 Neigh | 0.032271 | 0.032271 | 0.032271 | 0.0 | 0.74 Comm | 0.04577 | 0.04577 | 0.04577 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04189 | | | 0.96 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17164 ave 17164 max 17164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342643 ave 342643 max 342643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342643 Ave neighs/atom = 109.821 Neighbor list builds = 4 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 : 380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 380 0 -10474.645 0 -10474.645 -4710.7056 52349.578 1380 0 -10474.943 0 -10474.943 -1191.8254 52108.462 Loop time of 12.2196 on 1 procs for 1000 steps with 3120 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10474.6452512 -10474.9432488 -10474.9432962 Force two-norm initial, final = 183.373 1.81193 Force max component initial, final = 131.405 1.33377 Final line search alpha, max atom move = 0.00432573 0.00576955 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.644 | 11.644 | 11.644 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.86 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4702 | | | 3.85 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17149 ave 17149 max 17149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342684 ave 342684 max 342684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342684 Ave neighs/atom = 109.835 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 21 43 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) = 9.52 | 9.52 | 9.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10474.943 0 -10474.943 -1191.8254 Loop time of 0 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17184 ave 17184 max 17184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343780 ave 343780 max 343780 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 = 343780 Ave neighs/atom = 110.186 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) = 9.52 | 9.52 | 9.52 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10474.943 80.224832 160.78851 4.0396564 -1191.8254 37.61177 -3653.9927 40.904751 -10474.943 2.5987421 654.05591 Loop time of 0 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17184 ave 17184 max 17184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343780 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407264 ave 407264 max 407264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407264 Ave neighs/atom = 130.533 Neighbor list builds = 0 Dangerous builds = 0 -10474.9432962308 3120 2.59874212517676 This indicates that LAMMPS ran successfully Total wall time: 0:00:16