LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -50.7504 0) to (50.7464 50.7504 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49483 5.49483 4.05 Created 629 atoms 629 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 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 19 atoms, new total = 1239 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 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) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4132.1515 0 -4132.1515 -1375.9038 254 0 -4148.6484 0 -4148.6484 -5710.0038 Loop time of 3.37589 on 1 procs for 254 steps with 1239 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4132.15149513 -4148.64835266 -4148.64835266 Force two-norm initial, final = 14.1372 4.39636e-06 Force max component initial, final = 2.462 1.43642e-06 Final line search alpha, max atom move = 1 1.43642e-06 Iterations, force evaluations = 254 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3149 | 3.3149 | 3.3149 | 0.0 | 98.19 Neigh | 0.019961 | 0.019961 | 0.019961 | 0.0 | 0.59 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02493 | | | 0.74 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145493 ave 145493 max 145493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145493 Ave neighs/atom = 117.428 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.002 | 5.002 | 5.002 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -4148.6484 0 -4148.6484 -5710.0038 20860.724 1254 0 -4148.8928 0 -4148.8928 -627.22828 20724.335 Loop time of 7.65754 on 1 procs for 1000 steps with 1239 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4148.64835266 -4148.89276167 -4148.89276179 Force two-norm initial, final = 105.127 0.0322697 Force max component initial, final = 76.1647 0.0219725 Final line search alpha, max atom move = 0.14249 0.00313086 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3121 | 7.3121 | 7.3121 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051306 | 0.051306 | 0.051306 | 0.0 | 0.67 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2942 | | | 3.84 Nlocal: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145530 ave 145530 max 145530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145530 Ave neighs/atom = 117.458 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 25 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) = 5.14 | 5.14 | 5.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4148.8928 0 -4148.8928 -627.22828 Loop time of 0 on 1 procs for 0 steps with 1239 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: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145589 ave 145589 max 145589 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 = 145589 Ave neighs/atom = 117.505 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) = 5.14 | 5.14 | 5.14 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4148.8928 50.597255 101.50081 4.0353773 -627.22828 1.6936805 -1884.6212 1.2426906 -4148.8928 2.5441679 998.77655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1239 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: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145589 ave 145589 max 145589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172238 ave 172238 max 172238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172238 Ave neighs/atom = 139.014 Neighbor list builds = 0 Dangerous builds = 0 -4148.89276178917 1239 2.54416789219314 This indicates that LAMMPS ran successfully Total wall time: 0:00:11