LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -60.8889 0) to (60.8848 60.8889 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms 906 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 = 14 28 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 = 1784 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 = 14 28 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) = 5.531 | 5.531 | 5.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5972.3287 0 -5972.3287 -2680.8402 298 0 -5982.48 0 -5982.48 -7472.8026 Loop time of 5.18398 on 1 procs for 298 steps with 1784 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5972.32871163 -5982.47996458 -5982.47996458 Force two-norm initial, final = 6.78573 1.26849e-06 Force max component initial, final = 1.49443 1.47061e-07 Final line search alpha, max atom move = 1 1.47061e-07 Iterations, force evaluations = 298 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1139 | 5.1139 | 5.1139 | 0.0 | 98.65 Neigh | 0.0055151 | 0.0055151 | 0.0055151 | 0.0 | 0.11 Comm | 0.028212 | 0.028212 | 0.028212 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03636 | | | 0.70 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11733 ave 11733 max 11733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260366 ave 260366 max 260366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260366 Ave neighs/atom = 145.945 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -5982.48 0 -5982.48 -7472.8026 30028.411 1298 0 -5982.8475 0 -5982.8475 -2306.4754 29828.434 Loop time of 19.1671 on 1 procs for 1000 steps with 1784 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5982.47996458 -5982.8474921 -5982.84749217 Force two-norm initial, final = 154.728 0.0242587 Force max component initial, final = 112.477 0.0222973 Final line search alpha, max atom move = 0.0449352 0.00100193 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.77 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5558 | | | 2.90 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11500 ave 11500 max 11500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260526 ave 260526 max 260526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260526 Ave neighs/atom = 146.035 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 = 14 28 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) = 5.671 | 5.671 | 5.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5982.8475 0 -5982.8475 -2306.4754 Loop time of 0 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11553 ave 11553 max 11553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261097 ave 261097 max 261097 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 = 261097 Ave neighs/atom = 146.355 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) = 5.671 | 5.671 | 5.671 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5982.8475 60.700064 121.7778 4.0352755 -2306.4754 1.1940206 -6920.6706 0.05030021 -5982.8475 2.5599546 330.10395 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11553 ave 11553 max 11553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261097 ave 261097 max 261097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308780 ave 308780 max 308780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308780 Ave neighs/atom = 173.083 Neighbor list builds = 0 Dangerous builds = 0 -5982.84749216876 1784 2.55995462750843 This indicates that LAMMPS ran successfully Total wall time: 0:00:24