LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -52.7479 0) to (52.7439 52.7479 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.34361 4.34361 4.04527 Created 682 atoms 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.34361 4.34361 4.04527 Created 682 atoms 682 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 24 atoms, new total = 1340 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4547.3873 0 -4547.3873 -2386.3672 176 0 -4558.6828 0 -4558.6828 -7161.9364 Loop time of 2.39203 on 1 procs for 176 steps with 1340 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4547.38731647 -4558.68279525 -4558.68279525 Force two-norm initial, final = 12.0046 2.57274e-05 Force max component initial, final = 3.16009 4.11916e-06 Final line search alpha, max atom move = 1 4.11916e-06 Iterations, force evaluations = 176 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3614 | 2.3614 | 2.3614 | 0.0 | 98.72 Neigh | 0.004987 | 0.004987 | 0.004987 | 0.0 | 0.21 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009812 | | | 0.41 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11252 ave 11252 max 11252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236384 ave 236384 max 236384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236384 Ave neighs/atom = 176.406 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 : 176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 176 0 -4558.6828 0 -4558.6828 -7161.9364 22508.934 1176 0 -4558.9592 0 -4558.9592 -1892.3337 22360.976 Loop time of 16.9427 on 1 procs for 1000 steps with 1340 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4558.68279525 -4558.95917446 -4558.95917449 Force two-norm initial, final = 117.359 0.020271 Force max component initial, final = 84.8901 0.0190398 Final line search alpha, max atom move = 0.397334 0.00756517 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4024 | | | 2.37 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10693 ave 10693 max 10693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234278 ave 234278 max 234278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234278 Ave neighs/atom = 174.834 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4558.9592 0 -4558.9592 -1892.3337 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241482 ave 241482 max 241482 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 = 241482 Ave neighs/atom = 180.21 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) = 5.577 | 5.577 | 5.577 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4558.9592 52.582518 105.49584 4.0310115 -1892.3337 -0.19037821 -5675.4514 -1.3594052 -4558.9592 2.5907797 263.99294 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10756 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241482 ave 241482 max 241482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281656 ave 281656 max 281656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281656 Ave neighs/atom = 210.191 Neighbor list builds = 0 Dangerous builds = 0 -4558.95917448981 1340 2.5907797343005 This indicates that LAMMPS ran successfully Total wall time: 0:00:19