LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -68.85 0) to (68.846 68.85 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47909 5.47909 4.04976 Created 1158 atoms 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47909 5.47909 4.04976 Created 1158 atoms 1158 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 = 16 32 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 34 atoms, new total = 2282 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 = 16 32 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) = 6.021 | 6.021 | 6.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7534.9858 0 -7534.9858 -267.9964 204 0 -7554.1951 0 -7554.1951 -6017.5483 Loop time of 4.25665 on 1 procs for 204 steps with 2282 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7534.98575131 -7554.19512713 -7554.19512713 Force two-norm initial, final = 21.8277 0.0114802 Force max component initial, final = 4.20772 0.00124085 Final line search alpha, max atom move = 6.10352e-05 7.57352e-08 Iterations, force evaluations = 204 403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1607 | 4.1607 | 4.1607 | 0.0 | 97.75 Neigh | 0.055703 | 0.055703 | 0.055703 | 0.0 | 1.31 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01843 | | | 0.43 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13778 ave 13778 max 13778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332106 ave 332106 max 332106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332106 Ave neighs/atom = 145.533 Neighbor list builds = 4 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.022 | 6.022 | 6.022 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -7554.1951 0 -7554.1951 -6017.5483 38392.145 262 0 -7554.6508 0 -7554.6508 -1029.2199 38136.08 Loop time of 1.30361 on 1 procs for 58 steps with 2282 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7554.19512713 -7554.65079764 -7554.65079764 Force two-norm initial, final = 177.748 0.361523 Force max component initial, final = 136.269 0.345814 Final line search alpha, max atom move = 6.79365e-08 2.34934e-08 Iterations, force evaluations = 58 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069792 | 0.0069792 | 0.0069792 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03257 | | | 2.50 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13768 ave 13768 max 13768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332671 ave 332671 max 332671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332671 Ave neighs/atom = 145.78 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 = 16 32 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) = 6.16 | 6.16 | 6.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7554.6508 0 -7554.6508 -1029.2199 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13783 ave 13783 max 13783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333204 ave 333204 max 333204 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 = 333204 Ave neighs/atom = 146.014 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) = 6.16 | 6.16 | 6.16 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7554.6508 68.820442 137.70006 4.0242455 -1029.2199 14.522992 -3106.5269 4.3442837 -7554.6508 2.5899709 1203.874 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13783 ave 13783 max 13783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333204 ave 333204 max 333204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394780 ave 394780 max 394780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394780 Ave neighs/atom = 172.997 Neighbor list builds = 0 Dangerous builds = 0 -7554.65079763537 2282 2.58997088187305 This indicates that LAMMPS ran successfully Total wall time: 0:00:05