LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -52.9426 0) to (52.9386 52.9426 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59005 4.59005 4.02485 Created 693 atoms 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59005 4.59005 4.02485 Created 693 atoms 693 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, 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 23 atoms, new total = 1363 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, 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) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3582.4928 0 -3582.4928 -2579.0251 582 0 -3594.0148 0 -3594.0148 -6666.466 Loop time of 4.40843 on 1 procs for 582 steps with 1363 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3582.49278313 -3594.01476183 -3594.01476183 Force two-norm initial, final = 11.6038 2.20853e-05 Force max component initial, final = 3.26322 4.04812e-06 Final line search alpha, max atom move = 1 4.04812e-06 Iterations, force evaluations = 582 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3355 | 4.3355 | 4.3355 | 0.0 | 98.35 Neigh | 0.0036721 | 0.0036721 | 0.0036721 | 0.0 | 0.08 Comm | 0.039048 | 0.039048 | 0.039048 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03023 | | | 0.69 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9473 ave 9473 max 9473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160842 ave 160842 max 160842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160842 Ave neighs/atom = 118.006 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 : 582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 582 0 -3594.0148 0 -3594.0148 -6666.466 22560.916 1582 0 -3594.2714 0 -3594.2714 -1639.7009 22415.123 Loop time of 8.21255 on 1 procs for 1000 steps with 1363 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3594.01476183 -3594.27136423 -3594.27136441 Force two-norm initial, final = 111.595 0.0514581 Force max component initial, final = 79.7076 0.0488611 Final line search alpha, max atom move = 0.0869999 0.00425091 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8841 | 7.8841 | 7.8841 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062661 | 0.062661 | 0.062661 | 0.0 | 0.76 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2658 | | | 3.24 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161053 ave 161053 max 161053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161053 Ave neighs/atom = 118.161 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, 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) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3594.2714 0 -3594.2714 -1639.7009 Loop time of 0 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9902 ave 9902 max 9902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161212 ave 161212 max 161212 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 = 161212 Ave neighs/atom = 118.277 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) = 5.178 | 5.178 | 5.178 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3594.2714 52.778709 105.8852 4.0109487 -1639.7009 0.10868346 -4922.6917 3.4804072 -3594.2714 2.5182679 690.93593 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9902 ave 9902 max 9902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161212 ave 161212 max 161212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190760 ave 190760 max 190760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190760 Ave neighs/atom = 139.956 Neighbor list builds = 0 Dangerous builds = 0 -3594.271364409 1363 2.51826792077058 This indicates that LAMMPS ran successfully Total wall time: 0:00:12