LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -44.7379 0) to (44.7338 44.7379 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40005 4.40005 4.05001 Created 490 atoms 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40005 4.40005 4.05001 Created 490 atoms 490 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 12 24 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 = 962 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 12 24 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) = 4.917 | 4.917 | 4.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3234.8489 0 -3234.8489 1147.7049 151 0 -3250.586 0 -3250.586 -7594.8329 Loop time of 0.784709 on 1 procs for 151 steps with 962 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3234.84892967 -3250.58598984 -3250.58598984 Force two-norm initial, final = 22.8766 1.37209e-05 Force max component initial, final = 7.60366 2.18759e-06 Final line search alpha, max atom move = 1 2.18759e-06 Iterations, force evaluations = 151 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76859 | 0.76859 | 0.76859 | 0.0 | 97.95 Neigh | 0.002764 | 0.002764 | 0.002764 | 0.0 | 0.35 Comm | 0.0074382 | 0.0074382 | 0.0074382 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005918 | | | 0.75 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6548 ave 6548 max 6548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83297 ave 83297 max 83297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83297 Ave neighs/atom = 86.5873 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 : 151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.917 | 4.917 | 4.917 Mbytes Step Temp E_pair E_mol TotEng Press Volume 151 0 -3250.586 0 -3250.586 -7594.8329 16210.541 1151 0 -3250.8705 0 -3250.8705 -1487.3986 16079.121 Loop time of 4.87593 on 1 procs for 1000 steps with 962 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3250.58598984 -3250.87045903 -3250.87045905 Force two-norm initial, final = 93.8139 0.00436183 Force max component initial, final = 71.6327 0.00377122 Final line search alpha, max atom move = 0.0805733 0.00030386 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6069 | 4.6069 | 4.6069 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04686 | 0.04686 | 0.04686 | 0.0 | 0.96 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2222 | | | 4.56 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6543 ave 6543 max 6543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82488 ave 82488 max 82488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82488 Ave neighs/atom = 85.7464 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 12 24 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) = 4.674 | 4.674 | 4.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3250.8705 0 -3250.8705 -1487.3986 Loop time of 9.53674e-07 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558 ave 6558 max 6558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89573 ave 89573 max 89573 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 = 89573 Ave neighs/atom = 93.1112 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) = 4.674 | 4.674 | 4.674 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3250.8705 44.432639 89.475751 4.0444068 -1487.3986 0.029675487 -4461.8503 -0.37525728 -3250.8705 2.588771 374.91539 Loop time of 0 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6558 ave 6558 max 6558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89573 ave 89573 max 89573 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106720 ave 106720 max 106720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106720 Ave neighs/atom = 110.936 Neighbor list builds = 0 Dangerous builds = 0 -3250.87045905034 962 2.5887709713404 This indicates that LAMMPS ran successfully Total wall time: 0:00:05