LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -69.2053 0) to (34.6006 69.2053 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21379 5.21379 4.0497 Created 586 atoms 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21379 5.21379 4.0497 Created 586 atoms 586 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 = 10 37 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 18 atoms, new total = 1154 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 = 10 37 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) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3872.9798 0 -3872.9798 -1779.3361 497 0 -3880.264 0 -3880.264 -5290.2786 Loop time of 2.95934 on 1 procs for 497 steps with 1154 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3872.97976739 -3880.26396043 -3880.26396043 Force two-norm initial, final = 13.847 9.03613e-06 Force max component initial, final = 4.16485 1.16243e-06 Final line search alpha, max atom move = 1 1.16243e-06 Iterations, force evaluations = 497 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8926 | 2.8926 | 2.8926 | 0.0 | 97.75 Neigh | 0.01585 | 0.01585 | 0.01585 | 0.0 | 0.54 Comm | 0.028235 | 0.028235 | 0.028235 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02264 | | | 0.77 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113883 ave 113883 max 113883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113883 Ave neighs/atom = 98.6854 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 : 497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.98 | 4.98 | 4.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 497 0 -3880.264 0 -3880.264 -5290.2786 19394.371 1497 0 -3880.4322 0 -3880.4322 -722.59045 19289.866 Loop time of 6.29075 on 1 procs for 1000 steps with 1154 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3880.26396043 -3880.43220826 -3880.43220826 Force two-norm initial, final = 85.6397 0.00735972 Force max component initial, final = 61.8364 0.00632168 Final line search alpha, max atom move = 0.170579 0.00107835 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8957 | 5.8957 | 5.8957 | 0.0 | 93.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079853 | 0.079853 | 0.079853 | 0.0 | 1.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3151 | | | 5.01 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7620 ave 7620 max 7620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112721 ave 112721 max 112721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112721 Ave neighs/atom = 97.6785 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 = 10 37 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) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3880.4322 0 -3880.4322 -722.59045 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118348 ave 118348 max 118348 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 = 118348 Ave neighs/atom = 102.555 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) = 5.115 | 5.115 | 5.115 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3880.4322 34.521055 138.41059 4.0371587 -722.59045 0.52385793 -2168.0699 -0.22531064 -3880.4322 2.5786942 616.64064 Loop time of 0 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118348 ave 118348 max 118348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139496 ave 139496 max 139496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139496 Ave neighs/atom = 120.88 Neighbor list builds = 0 Dangerous builds = 0 -3880.43220825761 1154 2.5786942321331 This indicates that LAMMPS ran successfully Total wall time: 0:00:09