LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -47.1796 0) to (23.5878 47.1796 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55007 5.55007 4.04527 Created 274 atoms 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55007 5.55007 4.04527 Created 274 atoms 274 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 20 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 12 atoms, new total = 536 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 20 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) = 4.859 | 4.859 | 4.859 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1812.8415 0 -1812.8415 282.38597 174 0 -1820.2823 0 -1820.2823 -4580.1359 Loop time of 1.25314 on 1 procs for 174 steps with 536 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1812.84149212 -1820.28228864 -1820.28228864 Force two-norm initial, final = 16.3074 1.45865e-05 Force max component initial, final = 4.66373 3.50932e-06 Final line search alpha, max atom move = 1 3.50932e-06 Iterations, force evaluations = 174 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 98.79 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.17 Comm | 0.0084236 | 0.0084236 | 0.0084236 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004586 | | | 0.37 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6261 ave 6261 max 6261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99514 ave 99514 max 99514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99514 Ave neighs/atom = 185.66 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.859 | 4.859 | 4.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -1820.2823 0 -1820.2823 -4580.1359 9003.6552 1174 0 -1820.3482 0 -1820.3482 -805.06554 8960.939 Loop time of 5.8338 on 1 procs for 1000 steps with 536 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1820.28228864 -1820.34822686 -1820.34822695 Force two-norm initial, final = 34.3956 0.0171333 Force max component initial, final = 28.7505 0.0106705 Final line search alpha, max atom move = 0.340018 0.00362815 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6161 | 5.6161 | 5.6161 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051409 | 0.051409 | 0.051409 | 0.0 | 0.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1663 | | | 2.85 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99071 ave 99071 max 99071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99071 Ave neighs/atom = 184.834 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 5 20 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) = 4.995 | 4.995 | 4.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1820.3482 0 -1820.3482 -805.06554 Loop time of 0 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99948 ave 99948 max 99948 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 = 99948 Ave neighs/atom = 186.47 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) = 4.995 | 4.995 | 4.995 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1820.3482 23.573027 94.359202 4.0285978 -805.06554 -1.9066406 -2411.8435 -1.4464475 -1820.3482 2.479146 407.39011 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157 ave 6157 max 6157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99948 ave 99948 max 99948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114224 ave 114224 max 114224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114224 Ave neighs/atom = 213.104 Neighbor list builds = 0 Dangerous builds = 0 -1820.34822694515 536 2.47914601002479 This indicates that LAMMPS ran successfully Total wall time: 0:00:07