LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -53.2111 0) to (53.2071 53.2111 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61333 4.61333 4.04526 Created 694 atoms 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61333 4.61333 4.04526 Created 694 atoms 694 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 = 13 26 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 = 1364 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 = 13 26 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) = 5.034 | 5.034 | 5.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4627.3294 0 -4627.3294 -2208.1924 304 0 -4636.8785 0 -4636.8785 -6020.3536 Loop time of 2.54613 on 1 procs for 304 steps with 1364 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4627.3294114 -4636.87854596 -4636.87854596 Force two-norm initial, final = 15.0251 7.87408e-07 Force max component initial, final = 4.90703 1.01321e-07 Final line search alpha, max atom move = 1 1.01321e-07 Iterations, force evaluations = 304 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5076 | 2.5076 | 2.5076 | 0.0 | 98.49 Neigh | 0.003669 | 0.003669 | 0.003669 | 0.0 | 0.14 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01577 | | | 0.62 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162042 ave 162042 max 162042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162042 Ave neighs/atom = 118.799 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 : 304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 304 0 -4636.8785 0 -4636.8785 -6020.3536 22905.953 1304 0 -4637.1597 0 -4637.1597 -766.74463 22755.095 Loop time of 8.6921 on 1 procs for 1000 steps with 1364 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4636.87854596 -4637.15966372 -4637.15966373 Force two-norm initial, final = 118.613 0.0138386 Force max component initial, final = 87.5238 0.00751442 Final line search alpha, max atom move = 0.144636 0.00108686 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3743 | 8.3743 | 8.3743 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059524 | 0.059524 | 0.059524 | 0.0 | 0.68 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2582 | | | 2.97 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9575 ave 9575 max 9575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161830 ave 161830 max 161830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161830 Ave neighs/atom = 118.644 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 = 13 26 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) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4637.1597 0 -4637.1597 -766.74463 Loop time of 0 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162487 ave 162487 max 162487 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 = 162487 Ave neighs/atom = 119.125 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) = 5.177 | 5.177 | 5.177 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4637.1597 53.056085 106.42226 4.030055 -766.74463 0.38046879 -2301.1415 0.52709873 -4637.1597 2.4345989 859.40818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162487 ave 162487 max 162487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192312 ave 192312 max 192312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192312 Ave neighs/atom = 140.991 Neighbor list builds = 0 Dangerous builds = 0 -4637.15966372535 1364 2.43459894840643 This indicates that LAMMPS ran successfully Total wall time: 0:00:11