LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -60.8178 0) to (60.8138 60.8178 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3054 4.3054 4.04527 Created 906 atoms 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3054 4.3054 4.04527 Created 906 atoms 906 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 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 = 1784 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 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) = 9.762 | 9.762 | 9.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6059.6943 0 -6059.6943 -2526.3169 228 0 -6071.9409 0 -6071.9409 -6653.7168 Loop time of 4.96191 on 1 procs for 228 steps with 1784 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6059.69428193 -6071.94093438 -6071.94093438 Force two-norm initial, final = 8.64805 2.62007e-05 Force max component initial, final = 2.46922 3.05087e-06 Final line search alpha, max atom move = 1 3.05087e-06 Iterations, force evaluations = 228 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8785 | 4.8785 | 4.8785 | 0.0 | 98.32 Neigh | 0.009388 | 0.009388 | 0.009388 | 0.0 | 0.19 Comm | 0.057321 | 0.057321 | 0.057321 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01674 | | | 0.34 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14125 ave 14125 max 14125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316607 ave 316607 max 316607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316607 Ave neighs/atom = 177.47 Neighbor list builds = 1 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 : 228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.762 | 9.762 | 9.762 Mbytes Step Temp E_pair E_mol TotEng Press Volume 228 0 -6071.9409 0 -6071.9409 -6653.7168 29923.337 1228 0 -6072.2972 0 -6072.2972 -1522.5874 29730.979 Loop time of 19.6715 on 1 procs for 1000 steps with 1784 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6071.94093438 -6072.29723793 -6072.29723793 Force two-norm initial, final = 151.818 0.00419894 Force max component initial, final = 116.035 0.00302287 Final line search alpha, max atom move = 1 0.00302287 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.68 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5459 | | | 2.77 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14219 ave 14219 max 14219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317029 ave 317029 max 317029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317029 Ave neighs/atom = 177.707 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 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) = 9.274 | 9.274 | 9.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6072.2972 0 -6072.2972 -1522.5874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323390 ave 323390 max 323390 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 = 323390 Ave neighs/atom = 181.272 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) = 9.274 | 9.274 | 9.274 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6072.2972 60.670828 121.63559 4.0287342 -1522.5874 -0.16251706 -4567.5001 -0.099452444 -6072.2972 2.5509819 307.13202 Loop time of 0 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14282 ave 14282 max 14282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323390 ave 323390 max 323390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377880 ave 377880 max 377880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377880 Ave neighs/atom = 211.816 Neighbor list builds = 0 Dangerous builds = 0 -6072.29723792657 1784 2.55098194010642 This indicates that LAMMPS ran successfully Total wall time: 0:00:24