LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -48.5714 0) to (48.5674 48.5714 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69411 5.69411 4.0333 Created 582 atoms 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69411 5.69411 4.0333 Created 582 atoms 582 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 = 12 23 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 20 atoms, new total = 1144 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 = 12 23 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3825.2889 0 -3825.2889 1358.0015 256 0 -3845.2891 0 -3845.2891 -6232.2541 Loop time of 3.63049 on 1 procs for 256 steps with 1144 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3825.28887228 -3845.28912712 -3845.28912712 Force two-norm initial, final = 24.2012 8.19084e-07 Force max component initial, final = 5.04465 2.26822e-07 Final line search alpha, max atom move = 1 2.26822e-07 Iterations, force evaluations = 256 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 98.12 Neigh | 0.0041361 | 0.0041361 | 0.0041361 | 0.0 | 0.11 Comm | 0.048752 | 0.048752 | 0.048752 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01539 | | | 0.42 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7896 ave 7896 max 7896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138610 ave 138610 max 138610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138610 Ave neighs/atom = 121.163 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -3845.2891 0 -3845.2891 -6232.2541 19029.012 996 0 -3845.4746 0 -3845.4746 -1765.877 18920.024 Loop time of 9.33271 on 1 procs for 740 steps with 1144 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3845.28912712 -3845.47457359 -3845.47457359 Force two-norm initial, final = 85.4666 0.000391763 Force max component initial, final = 68.6986 0.000275667 Final line search alpha, max atom move = 1 0.000275667 Iterations, force evaluations = 740 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9761 | 8.9761 | 8.9761 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091366 | 0.091366 | 0.091366 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2653 | | | 2.84 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138147 ave 138147 max 138147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138147 Ave neighs/atom = 120.758 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 = 12 23 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) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3845.4746 0 -3845.4746 -1765.877 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 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 = 138928 Ave neighs/atom = 121.441 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) = 5.121 | 5.121 | 5.121 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3845.4746 48.493388 97.142838 4.0163206 -1765.877 -0.0051024278 -5297.6026 -0.023245647 -3845.4746 2.5614608 384.81769 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1144 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 | | 1.907e-06 | | |100.00 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7911 ave 7911 max 7911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164248 ave 164248 max 164248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164248 Ave neighs/atom = 143.573 Neighbor list builds = 0 Dangerous builds = 0 -3845.47457358625 1144 2.5614608409377 This indicates that LAMMPS ran successfully Total wall time: 0:00:13