LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.32813 3.32813 3.32813 Created orthogonal box = (0 -47.6548 0) to (47.6515 47.6548 3.32813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95159 3.95159 3.32813 Created 822 atoms 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95159 3.95159 3.32813 Created 822 atoms 822 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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 = 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -34767.232 0 -34767.232 570280.84 559 0 -35953.233 0 -35953.233 -51734.385 Loop time of 8.96161 on 1 procs for 559 steps with 1620 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -34767.2315341 -35953.2333383 -35953.2333383 Force two-norm initial, final = 3201.9 0.000264727 Force max component initial, final = 800.292 6.09915e-05 Final line search alpha, max atom move = 1 6.09915e-05 Iterations, force evaluations = 559 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8152 | 8.8152 | 8.8152 | 0.0 | 98.37 Neigh | 0.031201 | 0.031201 | 0.031201 | 0.0 | 0.35 Comm | 0.075818 | 0.075818 | 0.075818 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03938 | | | 0.44 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19160 ave 19160 max 19160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797864 ave 797864 max 797864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797864 Ave neighs/atom = 492.509 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 : 559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 559 0 -35953.233 0 -35953.233 -51734.385 15115.184 1559 0 -35953.713 0 -35953.713 1036.489 15089.191 Loop time of 16.3521 on 1 procs for 1000 steps with 1620 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -35953.2333383 -35953.7133055 -35953.7133056 Force two-norm initial, final = 781.649 0.266851 Force max component initial, final = 576.432 0.199246 Final line search alpha, max atom move = 0.0108327 0.00215837 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.71 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4458 | | | 2.73 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18386 ave 18386 max 18386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797679 ave 797679 max 797679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797679 Ave neighs/atom = 492.394 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 = 10.6239 ghost atom cutoff = 10.6239 binsize = 5.31195, bins = 9 18 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) = 11.25 | 11.25 | 11.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -35953.713 0 -35953.713 1036.489 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: 18386 ave 18386 max 18386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797824 ave 797824 max 797824 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 = 797824 Ave neighs/atom = 492.484 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) = 11.25 | 11.25 | 11.25 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -35953.713 47.618642 95.309679 3.3246961 1036.489 -13.938133 3144.5392 -21.134215 -35953.713 2.155182 733.22114 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: 18386 ave 18386 max 18386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797824 ave 797824 max 797824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 886240 ave 886240 max 886240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886240 Ave neighs/atom = 547.062 Neighbor list builds = 0 Dangerous builds = 0 -35953.7133056291 1620 2.15518199678463 This indicates that LAMMPS ran successfully Total wall time: 0:00:25