LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -74.3327 0) to (37.1643 74.3327 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8095 4.8095 4.03104 Created 681 atoms 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8095 4.8095 4.03104 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 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 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 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) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4506.4733 0 -4506.4733 3145.6753 447 0 -4527.9611 0 -4527.9611 -1623.4514 Loop time of 3.14573 on 1 procs for 447 steps with 1351 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4506.47331114 -4527.96111102 -4527.96111102 Force two-norm initial, final = 29.8706 1.5656e-05 Force max component initial, final = 7.40482 5.43381e-06 Final line search alpha, max atom move = 1 5.43381e-06 Iterations, force evaluations = 447 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0948 | 3.0948 | 3.0948 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027384 | 0.027384 | 0.027384 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02354 | | | 0.75 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9159 ave 9159 max 9159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152216 ave 152216 max 152216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152216 Ave neighs/atom = 112.669 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.025 | 5.025 | 5.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447 0 -4527.9611 0 -4527.9611 -1623.4514 22271.657 1447 0 -4528.3299 0 -4528.3299 -258.93579 22232.375 Loop time of 5.82715 on 1 procs for 1000 steps with 1351 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4527.96111102 -4528.32956785 -4528.32990921 Force two-norm initial, final = 27.7811 1.45789 Force max component initial, final = 22.0793 1.36239 Final line search alpha, max atom move = 0.000338495 0.000461161 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5186 | 5.5186 | 5.5186 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055857 | 0.055857 | 0.055857 | 0.0 | 0.96 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2527 | | | 4.34 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9174 ave 9174 max 9174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152012 ave 152012 max 152012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152012 Ave neighs/atom = 112.518 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 10 39 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) = 5.163 | 5.163 | 5.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4528.3299 0 -4528.3299 -258.93579 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: 9174 ave 9174 max 9174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152049 ave 152049 max 152049 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 = 152049 Ave neighs/atom = 112.546 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) = 5.163 | 5.163 | 5.163 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4528.3299 37.113069 148.66533 4.0294827 -258.93579 -98.04505 -707.48577 28.72346 -4528.3299 2.5296923 657.27916 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9174 ave 9174 max 9174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152049 ave 152049 max 152049 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178348 ave 178348 max 178348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178348 Ave neighs/atom = 132.012 Neighbor list builds = 0 Dangerous builds = 0 -4528.32990921339 1351 2.52969225882126 This indicates that LAMMPS ran successfully Total wall time: 0:00:09