LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -55.09 0) to (55.086 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 -4881.7598 0 -4881.7598 -2795.7289 300 0 -4889.684 0 -4889.684 -5040.3089 Loop time of 2.49726 on 1 procs for 300 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 = -4881.75983862 -4889.68403709 -4889.68403709 Force two-norm initial, final = 8.30604 7.75873e-07 Force max component initial, final = 1.86422 6.92566e-08 Final line search alpha, max atom move = 1 6.92566e-08 Iterations, force evaluations = 300 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4598 | 2.4598 | 2.4598 | 0.0 | 98.50 Neigh | 0.004127 | 0.004127 | 0.004127 | 0.0 | 0.17 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01496 | | | 0.60 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 : 300 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 300 0 -4889.684 0 -4889.684 -5040.3089 24580.952 1300 0 -4889.862 0 -4889.862 -1054.9953 24454.715 Loop time of 8.54777 on 1 procs for 1000 steps with 1460 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4889.68403709 -4889.86202843 -4889.86202844 Force two-norm initial, final = 97.5102 0.00379562 Force max component initial, final = 69.4413 0.00374781 Final line search alpha, max atom move = 0.110574 0.000414411 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2628 | 8.2628 | 8.2628 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055836 | 0.055836 | 0.055836 | 0.0 | 0.65 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2291 | | | 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 -1054.9953 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: 214372 ave 214372 max 214372 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 = 214372 Ave neighs/atom = 146.83 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 54.950398 110.18001 4.0391405 -1054.9953 -0.24493772 -3164.7247 -0.016075143 -4889.862 2.4436979 988.5779 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: 214372 ave 214372 max 214372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253260 ave 253260 max 253260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253260 Ave neighs/atom = 173.466 Neighbor list builds = 0 Dangerous builds = 0 -4889.86202843939 1460 2.44369789678179 This indicates that LAMMPS ran successfully Total wall time: 0:00:11