LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67946 5.67946 4.05 Created 1078 atoms 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67946 5.67946 4.05 Created 1078 atoms 1078 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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 28 atoms, new total = 2128 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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) = 5.99 | 5.99 | 5.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7113.0062 0 -7113.0062 -2085.9722 411 0 -7137.2509 0 -7137.2509 -5995.6085 Loop time of 4.59458 on 1 procs for 411 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7113.00621362 -7137.25088308 -7137.25088308 Force two-norm initial, final = 12.2281 1.81006e-05 Force max component initial, final = 2.51052 2.36358e-06 Final line search alpha, max atom move = 1 2.36358e-06 Iterations, force evaluations = 411 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4815 | 4.4815 | 4.4815 | 0.0 | 97.54 Neigh | 0.046473 | 0.046473 | 0.046473 | 0.0 | 1.01 Comm | 0.03182 | 0.03182 | 0.03182 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03475 | | | 0.76 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311915 ave 311915 max 311915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311915 Ave neighs/atom = 146.577 Neighbor list builds = 8 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 : 411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.444 | 9.444 | 9.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 411 0 -7137.2509 0 -7137.2509 -5995.6085 35741.585 1076 0 -7137.5942 0 -7137.5942 -1416.6164 35532.339 Loop time of 7.96456 on 1 procs for 665 steps with 2128 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 = -7137.25088308 -7137.594191 -7137.594191 Force two-norm initial, final = 163.049 0.00116013 Force max component initial, final = 121.992 0.00112643 Final line search alpha, max atom move = 1 0.00112643 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6933 | 7.6933 | 7.6933 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050156 | 0.050156 | 0.050156 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2211 | | | 2.78 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 311782 ave 311782 max 311782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311782 Ave neighs/atom = 146.514 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 16 31 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) = 9.207 | 9.207 | 9.207 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7137.5942 0 -7137.5942 -1416.6164 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312079 ave 312079 max 312079 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 = 312079 Ave neighs/atom = 146.654 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) = 9.207 | 9.207 | 9.207 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7137.5942 66.271983 132.85798 4.0355822 -1416.6164 0.0072977904 -4249.8058 -0.050610628 -7137.5942 2.5466689 607.57191 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14559 ave 14559 max 14559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312079 ave 312079 max 312079 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369736 ave 369736 max 369736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369736 Ave neighs/atom = 173.748 Neighbor list builds = 0 Dangerous builds = 0 -7137.59419100111 2128 2.54666893263846 This indicates that LAMMPS ran successfully Total wall time: 0:00:12