LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -55.0859 0) to (55.0818 55.0859 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06157 5.06157 4.0497 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06157 5.06157 4.0497 Created 742 atoms 742 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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 24 atoms, new total = 1460 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.6128 0 -4891.6128 -381.87411 525 0 -4907.1148 0 -4907.1148 -5328.6129 Loop time of 3.21098 on 1 procs for 525 steps with 1460 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4891.61284046 -4907.11484696 -4907.11484696 Force two-norm initial, final = 27.9154 3.18915e-05 Force max component initial, final = 6.93785 6.66645e-06 Final line search alpha, max atom move = 1 6.66645e-06 Iterations, force evaluations = 525 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1395 | 3.1395 | 3.1395 | 0.0 | 97.77 Neigh | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.34 Comm | 0.032177 | 0.032177 | 0.032177 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02825 | | | 0.88 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9102 ave 9102 max 9102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144400 ave 144400 max 144400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144400 Ave neighs/atom = 98.9041 Neighbor list builds = 3 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 : 525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.031 | 5.031 | 5.031 Mbytes Step Temp E_pair E_mol TotEng Press Volume 525 0 -4907.1148 0 -4907.1148 -5328.6129 24575.428 1525 0 -4907.3344 0 -4907.3344 -703.50943 24440.727 Loop time of 6.07421 on 1 procs for 1000 steps with 1460 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4907.11484696 -4907.33438705 -4907.33438705 Force two-norm initial, final = 109.415 0.00239488 Force max component initial, final = 79.8766 0.00161867 Final line search alpha, max atom move = 0.38766 0.000627493 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7525 | 5.7525 | 5.7525 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055545 | 0.055545 | 0.055545 | 0.0 | 0.91 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2662 | | | 4.38 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9090 ave 9090 max 9090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143783 ave 143783 max 143783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143783 Ave neighs/atom = 98.4815 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 15 29 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) = 5.169 | 5.169 | 5.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4907.3344 0 -4907.3344 -703.50943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150937 ave 150937 max 150937 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 = 150937 Ave neighs/atom = 103.382 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) = 5.169 | 5.169 | 5.169 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4907.3344 54.959867 110.17176 4.0364369 -703.50943 -0.10587458 -2110.456 0.033579716 -4907.3344 2.5869042 971.52074 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150937 ave 150937 max 150937 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178448 ave 178448 max 178448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178448 Ave neighs/atom = 122.225 Neighbor list builds = 0 Dangerous builds = 0 -4907.33438705271 1460 2.58690419595916 This indicates that LAMMPS ran successfully Total wall time: 0:00:09