LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -74.6824 0) to (37.3392 74.6824 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 681 atoms 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 681 atoms 681 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 = 10 37 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 11 atoms, new total = 1351 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 = 10 37 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4512.8672 0 -4512.8672 788.47075 329 0 -4533.0086 0 -4533.0086 -3839.152 Loop time of 2.41778 on 1 procs for 329 steps with 1351 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 = -4512.86715472 -4533.00861145 -4533.00861145 Force two-norm initial, final = 17.4766 6.12193e-07 Force max component initial, final = 3.69381 2.22797e-07 Final line search alpha, max atom move = 1 2.22797e-07 Iterations, force evaluations = 329 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3783 | 2.3783 | 2.3783 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01702 | | | 0.70 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159540 ave 159540 max 159540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159540 Ave neighs/atom = 118.09 Neighbor list builds = 0 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 : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329 0 -4533.0086 0 -4533.0086 -3839.152 22587.467 1329 0 -4533.0979 0 -4533.0979 -874.4852 22502.334 Loop time of 7.70675 on 1 procs for 1000 steps with 1351 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 = -4533.00861145 -4533.09790986 -4533.09790987 Force two-norm initial, final = 66.8528 0.000174512 Force max component initial, final = 47.3976 0.000120559 Final line search alpha, max atom move = 1 0.000120559 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3507 | 7.3507 | 7.3507 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063512 | 0.063512 | 0.063512 | 0.0 | 0.82 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2926 | | | 3.80 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9459 ave 9459 max 9459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160092 ave 160092 max 160092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160092 Ave neighs/atom = 118.499 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 = 9 37 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) = 5.185 | 5.185 | 5.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4533.0979 0 -4533.0979 -874.4852 Loop time of 0 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160144 ave 160144 max 160144 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 = 160144 Ave neighs/atom = 118.537 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) = 5.185 | 5.185 | 5.185 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4533.0979 37.271271 149.36472 4.042084 -874.4852 -0.0085682463 -2623.4494 0.0023816529 -4533.0979 2.5175999 237.28765 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9469 ave 9469 max 9469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160144 ave 160144 max 160144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188810 ave 188810 max 188810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188810 Ave neighs/atom = 139.756 Neighbor list builds = 0 Dangerous builds = 0 -4533.09790986565 1351 2.51759987923016 This indicates that LAMMPS ran successfully Total wall time: 0:00:10