LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -55.09 0) to (55.0859 55.09 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06195 5.06195 4.05 Created 742 atoms 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06195 5.06195 4.05 Created 742 atoms 742 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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 = 1460 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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) = 5.458 | 5.458 | 5.458 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4881.7599 0 -4881.7599 -2795.6896 245 0 -4889.6841 0 -4889.6841 -5039.8638 Loop time of 2.02573 on 1 procs for 245 steps with 1460 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 = -4881.75986223 -4889.68407279 -4889.68407279 Force two-norm initial, final = 8.30604 1.98123e-05 Force max component initial, final = 1.86422 1.69633e-06 Final line search alpha, max atom move = 1 1.69633e-06 Iterations, force evaluations = 245 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9952 | 1.9952 | 1.9952 | 0.0 | 98.49 Neigh | 0.004066 | 0.004066 | 0.004066 | 0.0 | 0.20 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01202 | | | 0.59 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131 ave 10131 max 10131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214187 ave 214187 max 214187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214187 Ave neighs/atom = 146.703 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 : 245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.461 | 5.461 | 5.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245 0 -4889.6841 0 -4889.6841 -5039.8638 24580.943 1245 0 -4889.862 0 -4889.862 -1054.6923 24454.748 Loop time of 8.48582 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4889.68407279 -4889.86203226 -4889.8620323 Force two-norm initial, final = 97.5003 0.0117035 Force max component initial, final = 69.4343 0.0111516 Final line search alpha, max atom move = 0.0576717 0.00064313 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2023 | 8.2023 | 8.2023 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056031 | 0.056031 | 0.056031 | 0.0 | 0.66 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2275 | | | 2.68 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10093 ave 10093 max 10093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214160 ave 214160 max 214160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214160 Ave neighs/atom = 146.685 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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) = 5.6 | 5.6 | 5.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4889.862 0 -4889.862 -1054.6923 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10163 ave 10163 max 10163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214365 ave 214365 max 214365 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 = 214365 Ave neighs/atom = 146.825 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) = 5.6 | 5.6 | 5.6 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4889.862 54.950357 110.18 4.0391494 -1054.6923 -0.10247917 -3163.2459 -0.72864884 -4889.862 2.4438147 988.64632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10163 ave 10163 max 10163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 214365 ave 214365 max 214365 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253252 ave 253252 max 253252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253252 Ave neighs/atom = 173.46 Neighbor list builds = 0 Dangerous builds = 0 -4889.86203229613 1460 2.44381466902712 This indicates that LAMMPS ran successfully Total wall time: 0:00:10