LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -61.2917 0) to (61.2877 61.2917 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54974 4.54974 4.05 Created 918 atoms 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54974 4.54974 4.05 Created 918 atoms 918 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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 26 atoms, new total = 1810 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6051.1418 0 -6051.1418 -1324.5993 226 0 -6065.1001 0 -6065.1001 -6033.485 Loop time of 1.99788 on 1 procs for 226 steps with 1810 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 = -6051.14183099 -6065.1000684 -6065.1000684 Force two-norm initial, final = 12.3826 2.75756e-05 Force max component initial, final = 2.87506 2.98955e-06 Final line search alpha, max atom move = 1 2.98955e-06 Iterations, force evaluations = 226 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9611 | 1.9611 | 1.9611 | 0.0 | 98.16 Neigh | 0.004709 | 0.004709 | 0.004709 | 0.0 | 0.24 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01487 | | | 0.74 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212425 ave 212425 max 212425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212425 Ave neighs/atom = 117.362 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -6065.1001 0 -6065.1001 -6033.485 30427.112 1226 0 -6065.3712 0 -6065.3712 -1568.483 30252.884 Loop time of 9.31641 on 1 procs for 1000 steps with 1810 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 = -6065.1000684 -6065.37119872 -6065.3711988 Force two-norm initial, final = 133.477 0.033388 Force max component initial, final = 95.0189 0.0289982 Final line search alpha, max atom move = 0.0778005 0.00225607 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.931 | 8.931 | 8.931 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069597 | 0.069597 | 0.069597 | 0.0 | 0.75 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3158 | | | 3.39 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11238 ave 11238 max 11238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212751 ave 212751 max 212751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212751 Ave neighs/atom = 117.542 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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) = 5.668 | 5.668 | 5.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6065.3712 0 -6065.3712 -1568.483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212851 ave 212851 max 212851 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 = 212851 Ave neighs/atom = 117.597 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) = 5.668 | 5.668 | 5.668 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6065.3712 61.113856 122.58348 4.038268 -1568.483 0.78169284 -4707.762 1.5312781 -6065.3712 2.56986 716.84131 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11258 ave 11258 max 11258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212851 ave 212851 max 212851 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252572 ave 252572 max 252572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252572 Ave neighs/atom = 139.543 Neighbor list builds = 0 Dangerous builds = 0 -6065.37119879799 1810 2.56986000298916 This indicates that LAMMPS ran successfully Total wall time: 0:00:11