LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -66.1551 0) to (66.1511 66.1551 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 Created 1078 atoms 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 Created 1078 atoms 1078 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 28 atoms, new total = 2128 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7121.6683 0 -7121.6683 1048.8596 340 0 -7149.1265 0 -7149.1265 -4040.0088 Loop time of 4.45847 on 1 procs for 340 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7121.66831329 -7149.12645227 -7149.12645227 Force two-norm initial, final = 32.6877 5.81916e-06 Force max component initial, final = 7.70006 9.72308e-07 Final line search alpha, max atom move = 1 9.72308e-07 Iterations, force evaluations = 340 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3919 | 4.3919 | 4.3919 | 0.0 | 98.51 Neigh | 0.0056751 | 0.0056751 | 0.0056751 | 0.0 | 0.13 Comm | 0.03397 | 0.03397 | 0.03397 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02688 | | | 0.60 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254381 ave 254381 max 254381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254381 Ave neighs/atom = 119.54 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 : 340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.053 | 9.053 | 9.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -7149.1265 0 -7149.1265 -4040.0088 35301.319 1340 0 -7149.2402 0 -7149.2402 -1377.6801 35181.384 Loop time of 13.6106 on 1 procs for 1000 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7149.12645227 -7149.24020214 -7149.2402022 Force two-norm initial, final = 94.1482 0.0322603 Force max component initial, final = 68.6009 0.0179838 Final line search alpha, max atom move = 0.0507932 0.000913457 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095206 | 0.095206 | 0.095206 | 0.0 | 0.70 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4033 | | | 2.96 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254000 ave 254000 max 254000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254000 Ave neighs/atom = 119.361 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 8.816 | 8.816 | 8.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7149.2402 0 -7149.2402 -1377.6801 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254622 ave 254622 max 254622 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 = 254622 Ave neighs/atom = 119.653 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) = 8.816 | 8.816 | 8.816 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7149.2402 66.030477 132.3102 4.0269399 -1377.6801 0.81749865 -4134.2685 0.41069526 -7149.2402 2.5046749 856.43945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254622 ave 254622 max 254622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302368 ave 302368 max 302368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302368 Ave neighs/atom = 142.09 Neighbor list builds = 0 Dangerous builds = 0 -7149.24020220566 2128 2.50467485472084 This indicates that LAMMPS ran successfully Total wall time: 0:00:18