LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -65.9581 0) to (65.9541 65.9581 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72432 5.72432 4.05153 Created 1062 atoms 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72432 5.72432 4.05153 Created 1062 atoms 1062 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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 32 atoms, new total = 2092 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6970.5317 0 -6970.5317 3804.4281 321 0 -7020.1857 0 -7020.1857 -9599.1657 Loop time of 3.21582 on 1 procs for 321 steps with 2092 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 = -6970.5316511 -7020.18568918 -7020.18568918 Force two-norm initial, final = 57.6632 2.89829e-05 Force max component initial, final = 12.4903 5.79822e-06 Final line search alpha, max atom move = 1 5.79822e-06 Iterations, force evaluations = 321 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1288 | 3.1288 | 3.1288 | 0.0 | 97.29 Neigh | 0.035178 | 0.035178 | 0.035178 | 0.0 | 1.09 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02397 | | | 0.75 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373 ave 12373 max 12373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236554 ave 236554 max 236554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236554 Ave neighs/atom = 113.076 Neighbor list builds = 6 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 : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.573 | 5.573 | 5.573 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321 0 -7020.1857 0 -7020.1857 -9599.1657 35249.954 1321 0 -7020.6812 0 -7020.6812 -4456.0182 35060.609 Loop time of 10.3876 on 1 procs for 1000 steps with 2092 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 = -7020.18568918 -7020.68121618 -7020.68121618 Force two-norm initial, final = 185.524 0.0093395 Force max component initial, final = 170.852 0.00840268 Final line search alpha, max atom move = 0.395595 0.00332406 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9576 | 9.9576 | 9.9576 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077271 | 0.077271 | 0.077271 | 0.0 | 0.74 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3528 | | | 3.40 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12373 ave 12373 max 12373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236686 ave 236686 max 236686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236686 Ave neighs/atom = 113.139 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 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) = 5.71 | 5.71 | 5.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7020.6812 0 -7020.6812 -4456.0182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12363 ave 12363 max 12363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236732 ave 236732 max 236732 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 = 236732 Ave neighs/atom = 113.161 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) = 5.71 | 5.71 | 5.71 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7020.6812 65.999937 131.91624 4.0269632 -4456.0182 0.38424696 -13368.444 0.0047807041 -7020.6812 2.6516449 182.83135 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12363 ave 12363 max 12363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236732 ave 236732 max 236732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279352 ave 279352 max 279352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279352 Ave neighs/atom = 133.533 Neighbor list builds = 0 Dangerous builds = 0 -7020.68121618435 2092 2.65164491956413 This indicates that LAMMPS ran successfully Total wall time: 0:00:13