LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -59.5216 0) to (59.5175 59.5216 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 Created 873 atoms 873 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 Created 873 atoms 873 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 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 25 atoms, new total = 1721 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5745.8516 0 -5745.8516 -94.391654 214 0 -5766.9521 0 -5766.9521 -5590.4774 Loop time of 1.75321 on 1 procs for 214 steps with 1721 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5745.85158352 -5766.95207781 -5766.95207781 Force two-norm initial, final = 23.5856 1.6696e-05 Force max component initial, final = 5.77156 4.07217e-06 Final line search alpha, max atom move = 1 4.07217e-06 Iterations, force evaluations = 214 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 98.09 Neigh | 0.004138 | 0.004138 | 0.004138 | 0.0 | 0.24 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01391 | | | 0.79 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10489 ave 10489 max 10489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190544 ave 190544 max 190544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190544 Ave neighs/atom = 110.717 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 : 214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -5766.9521 0 -5766.9521 -5590.4774 28560.511 1214 0 -5767.2753 0 -5767.2753 -818.53013 28372.865 Loop time of 8.23629 on 1 procs for 1000 steps with 1721 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5766.95207781 -5767.27530748 -5767.27530758 Force two-norm initial, final = 136.85 0.0476144 Force max component initial, final = 104.77 0.0384629 Final line search alpha, max atom move = 0.0889067 0.00341961 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.84 | 7.84 | 7.84 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069014 | 0.069014 | 0.069014 | 0.0 | 0.84 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3272 | | | 3.97 Nlocal: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10464 ave 10464 max 10464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191360 ave 191360 max 191360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191360 Ave neighs/atom = 111.191 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 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) = 5.245 | 5.245 | 5.245 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5767.2753 0 -5767.2753 -818.53013 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10479 ave 10479 max 10479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191558 ave 191558 max 191558 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 = 191558 Ave neighs/atom = 111.306 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) = 5.245 | 5.245 | 5.245 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5767.2753 59.277905 119.04313 4.0207401 -818.53013 -0.82112606 -2452.6029 -2.1664013 -5767.2753 2.5857348 1186.0297 Loop time of 0 on 1 procs for 0 steps with 1721 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: 1721 ave 1721 max 1721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10479 ave 10479 max 10479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191558 ave 191558 max 191558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226026 ave 226026 max 226026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226026 Ave neighs/atom = 131.334 Neighbor list builds = 0 Dangerous builds = 0 -5767.27530758414 1721 2.58573478096223 This indicates that LAMMPS ran successfully Total wall time: 0:00:10