LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -57.9878 0) to (57.9838 57.9878 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 Created 821 atoms 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80841 4.80841 4.04976 Created 821 atoms 821 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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 22 atoms, new total = 1620 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5345.6455 0 -5345.6455 484.87142 137 0 -5361.2508 0 -5361.2508 -5021.448 Loop time of 1.71983 on 1 procs for 137 steps with 1620 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5345.64545561 -5361.25084462 -5361.25084462 Force two-norm initial, final = 19.4418 0.0142836 Force max component initial, final = 4.45072 0.00291934 Final line search alpha, max atom move = 6.10352e-05 1.78182e-07 Iterations, force evaluations = 137 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 98.16 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.63 Comm | 0.011342 | 0.011342 | 0.011342 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00946 | | | 0.55 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235873 ave 235873 max 235873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235873 Ave neighs/atom = 145.601 Neighbor list builds = 2 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.493 | 5.493 | 5.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -5361.2508 0 -5361.2508 -5021.448 27233.483 204 0 -5361.5218 0 -5361.5218 -312.03008 27062.096 Loop time of 0.891613 on 1 procs for 67 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5361.25084462 -5361.52175123 -5361.52175123 Force two-norm initial, final = 119.97 0.165763 Force max component initial, final = 87.573 0.152262 Final line search alpha, max atom move = 4.36541e-07 6.64684e-08 Iterations, force evaluations = 67 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86032 | 0.86032 | 0.86032 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055981 | 0.0055981 | 0.0055981 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0257 | | | 2.88 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10450 ave 10450 max 10450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236126 ave 236126 max 236126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236126 Ave neighs/atom = 145.757 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 14 27 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) = 5.631 | 5.631 | 5.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5361.5218 0 -5361.5218 -312.03008 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236651 ave 236651 max 236651 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 = 236651 Ave neighs/atom = 146.081 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) = 5.631 | 5.631 | 5.631 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5361.5218 57.766569 115.97568 4.03941 -312.03008 0.06656951 -945.1482 8.991407 -5361.5218 2.5748801 955.07114 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10455 ave 10455 max 10455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236651 ave 236651 max 236651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279634 ave 279634 max 279634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279634 Ave neighs/atom = 172.614 Neighbor list builds = 0 Dangerous builds = 0 -5361.52175122767 1620 2.57488005780081 This indicates that LAMMPS ran successfully Total wall time: 0:00:02