LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -43.3529 0) to (21.6745 43.3529 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23177 5.23177 4.02485 Created 234 atoms 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23177 5.23177 4.02485 Created 234 atoms 234 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 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 = 458 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1195.2125 0 -1195.2125 11.66278 321 0 -1206.5971 0 -1206.5971 -3173.7744 Loop time of 0.959629 on 1 procs for 321 steps with 458 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1195.21250723 -1206.59714495 -1206.59714495 Force two-norm initial, final = 13.6588 7.56029e-06 Force max component initial, final = 4.07337 1.54059e-06 Final line search alpha, max atom move = 1 1.54059e-06 Iterations, force evaluations = 321 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93839 | 0.93839 | 0.93839 | 0.0 | 97.79 Neigh | 0.0036182 | 0.0036182 | 0.0036182 | 0.0 | 0.38 Comm | 0.010906 | 0.010906 | 0.010906 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006718 | | | 0.70 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55032 ave 55032 max 55032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55032 Ave neighs/atom = 120.157 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 : 321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321 0 -1206.5971 0 -1206.5971 -3173.7744 7563.9024 1321 0 -1206.6435 0 -1206.6435 500.17154 7528.1044 Loop time of 3.27041 on 1 procs for 1000 steps with 458 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1206.59714495 -1206.64350797 -1206.64350797 Force two-norm initial, final = 27.3523 0.00258289 Force max component initial, final = 20.0459 0.00207695 Final line search alpha, max atom move = 0.445106 0.000924461 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1002 | 3.1002 | 3.1002 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.99 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1378 | | | 4.21 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55047 ave 55047 max 55047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55047 Ave neighs/atom = 120.19 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 6 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1206.6435 0 -1206.6435 500.17154 Loop time of 0 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55076 ave 55076 max 55076 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 = 55076 Ave neighs/atom = 120.253 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) = 4.565 | 4.565 | 4.565 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1206.6435 21.630733 86.705873 4.0138939 500.17154 -0.11351565 1500.1873 0.44082564 -1206.6435 2.5406352 398.89111 Loop time of 0 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55076 ave 55076 max 55076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63924 ave 63924 max 63924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63924 Ave neighs/atom = 139.572 Neighbor list builds = 0 Dangerous builds = 0 -1206.64350797091 458 2.54063515849016 This indicates that LAMMPS ran successfully Total wall time: 0:00:04