LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -71.6559 0) to (71.6519 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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) = 9.515 | 9.515 | 9.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8277.0788 0 -8277.0788 -1584.3058 362 0 -8305.6193 0 -8305.6193 -7385.1565 Loop time of 7.26787 on 1 procs for 362 steps with 2476 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8277.0788255 -8305.6192624 -8305.6192624 Force two-norm initial, final = 14.8938 1.88722e-06 Force max component initial, final = 2.5617 2.74723e-07 Final line search alpha, max atom move = 1 2.74723e-07 Iterations, force evaluations = 362 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.937 | 6.937 | 6.937 | 0.0 | 95.45 Neigh | 0.008373 | 0.008373 | 0.008373 | 0.0 | 0.12 Comm | 0.17546 | 0.17546 | 0.17546 | 0.0 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1471 | | | 2.02 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14558 ave 14558 max 14558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290936 ave 290936 max 290936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290936 Ave neighs/atom = 117.502 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 : 362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.516 | 9.516 | 9.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 362 0 -8305.6193 0 -8305.6193 -7385.1565 41587.752 1362 0 -8306.0568 0 -8306.0568 -2569.3342 41331.566 Loop time of 22.547 on 1 procs for 1000 steps with 2476 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8305.6192624 -8306.05675574 -8306.05675616 Force two-norm initial, final = 199.494 0.135021 Force max component initial, final = 145.099 0.129872 Final line search alpha, max atom move = 0.0125205 0.00162606 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.001 | 21.001 | 21.001 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37331 | 0.37331 | 0.37331 | 0.0 | 1.66 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.173 | | | 5.20 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291152 ave 291152 max 291152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291152 Ave neighs/atom = 117.59 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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) = 9.029 | 9.029 | 9.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.0568 0 -8306.0568 -2569.3342 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: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291266 ave 291266 max 291266 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 = 291266 Ave neighs/atom = 117.636 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) = 9.029 | 9.029 | 9.029 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8306.0568 71.458144 143.31189 4.0359697 -2569.3342 0.051478659 -7703.0373 -5.0169132 -8306.0568 2.6176422 270.4026 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: 14571 ave 14571 max 14571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291266 ave 291266 max 291266 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346328 ave 346328 max 346328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346328 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 -8306.05675616487 2476 2.6176422237803 This indicates that LAMMPS ran successfully Total wall time: 0:00:30