LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -71.6559 0) to (71.6518 71.6559 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms 1254 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 17 33 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 32 atoms, new total = 2476 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 17 33 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) = 9.904 | 9.904 | 9.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8283.7757 0 -8283.7757 -2455.4072 306 0 -8307.2118 0 -8307.2118 -6488.7208 Loop time of 4.48439 on 1 procs for 306 steps with 2476 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 = -8283.77570109 -8307.21180627 -8307.21180627 Force two-norm initial, final = 10.3979 2.83843e-06 Force max component initial, final = 1.65119 2.974e-07 Final line search alpha, max atom move = 1 2.974e-07 Iterations, force evaluations = 306 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4084 | 4.4084 | 4.4084 | 0.0 | 98.31 Neigh | 0.014287 | 0.014287 | 0.014287 | 0.0 | 0.32 Comm | 0.033649 | 0.033649 | 0.033649 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02804 | | | 0.63 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361821 ave 361821 max 361821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361821 Ave neighs/atom = 146.131 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 : 306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.906 | 9.906 | 9.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 306 0 -8307.2118 0 -8307.2118 -6488.7208 41587.605 1306 0 -8307.5527 0 -8307.5527 -2237.3103 41360.1 Loop time of 16.5893 on 1 procs for 1000 steps with 2476 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8307.21180627 -8307.55274849 -8307.55274924 Force two-norm initial, final = 175.688 0.093477 Force max component initial, final = 124.817 0.0763632 Final line search alpha, max atom move = 0.0218005 0.00166476 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.075 | 16.075 | 16.075 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095765 | 0.095765 | 0.095765 | 0.0 | 0.58 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.419 | | | 2.53 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14885 ave 14885 max 14885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362165 ave 362165 max 362165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362165 Ave neighs/atom = 146.27 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 17 33 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) = 9.418 | 9.418 | 9.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8307.5527 0 -8307.5527 -2237.3103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14923 ave 14923 max 14923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362762 ave 362762 max 362762 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 = 362762 Ave neighs/atom = 146.511 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) = 9.418 | 9.418 | 9.418 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8307.5527 71.46077 143.31172 4.0386123 -2237.3103 -0.7820113 -6708.199 -2.9497837 -8307.5527 2.6031945 302.52318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14923 ave 14923 max 14923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362762 ave 362762 max 362762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430128 ave 430128 max 430128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430128 Ave neighs/atom = 173.719 Neighbor list builds = 0 Dangerous builds = 0 -8307.55274924451 2476 2.60319454959505 This indicates that LAMMPS ran successfully Total wall time: 0:00:21