LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -61.039 0) to (61.0349 61.039 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53098 4.53098 4.0333 Created 918 atoms 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53098 4.53098 4.0333 Created 918 atoms 918 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 = 1810 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6072.0516 0 -6072.0516 -847.04314 269 0 -6082.8734 0 -6082.8734 -4979.9733 Loop time of 3.18885 on 1 procs for 269 steps with 1810 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 = -6072.0515943 -6082.87339075 -6082.87339075 Force two-norm initial, final = 17.1448 2.293e-05 Force max component initial, final = 4.08949 5.16888e-06 Final line search alpha, max atom move = 1 5.16888e-06 Iterations, force evaluations = 269 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.148 | 3.148 | 3.148 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0186 | | | 0.58 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11320 ave 11320 max 11320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212413 ave 212413 max 212413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212413 Ave neighs/atom = 117.355 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 : 269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 269 0 -6082.8734 0 -6082.8734 -4979.9733 30052.206 1269 0 -6083.0581 0 -6083.0581 -1320.1009 29913.243 Loop time of 12.5631 on 1 procs for 1000 steps with 1810 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6082.87339075 -6083.05807147 -6083.05807149 Force two-norm initial, final = 109.819 0.0167884 Force max component initial, final = 83.9875 0.0129982 Final line search alpha, max atom move = 0.21108 0.00274366 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078485 | 0.078485 | 0.078485 | 0.0 | 0.62 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3643 | | | 2.90 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11394 ave 11394 max 11394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215906 ave 215906 max 215906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215906 Ave neighs/atom = 119.285 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 5.673 | 5.673 | 5.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6083.0581 0 -6083.0581 -1320.1009 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1810 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 | | 1.192e-06 | | |100.00 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11403 ave 11403 max 11403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216568 ave 216568 max 216568 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 = 216568 Ave neighs/atom = 119.651 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) = 5.673 | 5.673 | 5.673 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6083.0581 60.855438 122.07793 4.0264929 -1320.1009 -0.69414593 -3959.371 -0.237426 -6083.0581 2.5237661 742.46926 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11403 ave 11403 max 11403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216568 ave 216568 max 216568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256780 ave 256780 max 256780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256780 Ave neighs/atom = 141.867 Neighbor list builds = 0 Dangerous builds = 0 -6083.05807148737 1810 2.52376613710071 This indicates that LAMMPS ran successfully Total wall time: 0:00:15