LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -80.3943 0) to (80.3903 80.3943 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71302 5.71302 4.05 Created 1577 atoms 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71302 5.71302 4.05 Created 1577 atoms 1577 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 = 20 39 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 35 atoms, new total = 3119 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 = 20 39 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10435.639 0 -10435.639 -1675.5162 261 0 -10460.313 0 -10460.313 -6208.0704 Loop time of 4.35632 on 1 procs for 261 steps with 3119 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10435.63864 -10460.312583 -10460.312583 Force two-norm initial, final = 13.8789 2.67679e-05 Force max component initial, final = 2.4103 3.47838e-06 Final line search alpha, max atom move = 1 3.47838e-06 Iterations, force evaluations = 261 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2766 | 4.2766 | 4.2766 | 0.0 | 98.17 Neigh | 0.010339 | 0.010339 | 0.010339 | 0.0 | 0.24 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03094 | | | 0.71 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17565 ave 17565 max 17565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365360 ave 365360 max 365360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365360 Ave neighs/atom = 117.14 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -10460.313 0 -10460.313 -6208.0704 52349.756 1261 0 -10460.748 0 -10460.748 -1920.0699 52062.938 Loop time of 15.543 on 1 procs for 1000 steps with 3119 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10460.312583 -10460.7483492 -10460.7483493 Force two-norm initial, final = 224.129 0.0223429 Force max component initial, final = 160.574 0.0185745 Final line search alpha, max atom move = 0.475202 0.00882662 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5069 | | | 3.26 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17621 ave 17621 max 17621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365698 ave 365698 max 365698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365698 Ave neighs/atom = 117.248 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 = 20 39 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) = 9.549 | 9.549 | 9.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10460.748 0 -10460.748 -1920.0699 Loop time of 0 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 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 = 365868 Ave neighs/atom = 117.303 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) = 9.549 | 9.549 | 9.549 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10460.748 80.169044 160.78869 4.0389312 -1920.0699 0.57003497 -5760.7456 -0.033989043 -10460.748 2.5219536 640.15182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435754 ave 435754 max 435754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435754 Ave neighs/atom = 139.71 Neighbor list builds = 0 Dangerous builds = 0 -10460.7483492803 3119 2.52195359862948 This indicates that LAMMPS ran successfully Total wall time: 0:00:20