LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -43.7602 0) to (14.5854 43.7602 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.60977 5.60977 4.04526 Created 158 atoms 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.60977 5.60977 4.04526 Created 158 atoms 158 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 = 4 21 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 10 atoms, new total = 306 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 = 4 21 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1037.0888 0 -1037.0888 -3704.0193 195 0 -1040.0954 0 -1040.0954 -9297.1926 Loop time of 0.356716 on 1 procs for 195 steps with 306 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1037.08878082 -1040.09536018 -1040.09536018 Force two-norm initial, final = 4.12245 2.34603e-06 Force max component initial, final = 1.44011 3.61686e-07 Final line search alpha, max atom move = 1 3.61686e-07 Iterations, force evaluations = 195 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34946 | 0.34946 | 0.34946 | 0.0 | 97.97 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.24 Comm | 0.0039773 | 0.0039773 | 0.0039773 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002423 | | | 0.68 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3609 ave 3609 max 3609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37850 ave 37850 max 37850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37850 Ave neighs/atom = 123.693 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -1040.0954 0 -1040.0954 -9297.1926 5163.8545 1195 0 -1040.2284 0 -1040.2284 -2047.587 5116.9159 Loop time of 1.96372 on 1 procs for 1000 steps with 306 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1040.09536018 -1040.22838244 -1040.22838244 Force two-norm initial, final = 37.7914 0.00194852 Force max component initial, final = 30.5986 0.00152568 Final line search alpha, max atom move = 0.364324 0.000555841 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.05 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08022 | | | 4.08 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37641 ave 37641 max 37641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37641 Ave neighs/atom = 123.01 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 = 4 21 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1040.2284 0 -1040.2284 -2047.587 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37719 ave 37719 max 37719 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 = 37719 Ave neighs/atom = 123.265 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) = 4.532 | 4.532 | 4.532 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1040.2284 14.554008 87.520439 4.0171326 -2047.587 -0.47668274 -6142.5205 0.23621777 -1040.2284 2.5750931 202.6378 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37719 ave 37719 max 37719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43112 ave 43112 max 43112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43112 Ave neighs/atom = 140.889 Neighbor list builds = 0 Dangerous builds = 0 -1040.22838244444 306 2.57509309871805 This indicates that LAMMPS ran successfully Total wall time: 0:00:02