LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -40.5041 0) to (20.25 40.5041 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67001 5.67001 4.05 Created 201 atoms 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67001 5.67001 4.05 Created 201 atoms 201 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 = 5 20 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 = 392 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 = 5 20 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1303.8681 0 -1303.8681 -2237.2394 184 0 -1312.124 0 -1312.124 -11281.199 Loop time of 0.746965 on 1 procs for 184 steps with 392 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1303.86810107 -1312.1240467 -1312.1240467 Force two-norm initial, final = 9.21282 1.14966e-05 Force max component initial, final = 2.94262 1.9987e-06 Final line search alpha, max atom move = 1 1.9987e-06 Iterations, force evaluations = 184 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73748 | 0.73748 | 0.73748 | 0.0 | 98.73 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.15 Comm | 0.0052547 | 0.0052547 | 0.0052547 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003104 | | | 0.42 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3873 ave 3873 max 3873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47099 ave 47099 max 47099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47099 Ave neighs/atom = 120.151 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -1312.124 0 -1312.124 -11281.199 6643.6996 1184 0 -1312.3626 0 -1312.3626 -2485.4829 6568.0137 Loop time of 3.11865 on 1 procs for 1000 steps with 392 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1312.1240467 -1312.36260784 -1312.36260784 Force two-norm initial, final = 58.6509 0.00330034 Force max component initial, final = 42.0947 0.00248393 Final line search alpha, max atom move = 1 0.00248393 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9673 | 2.9673 | 2.9673 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037771 | 0.037771 | 0.037771 | 0.0 | 1.21 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1136 | | | 3.64 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3863 ave 3863 max 3863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46983 ave 46983 max 46983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46983 Ave neighs/atom = 119.855 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 = 5 20 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1312.3626 0 -1312.3626 -2485.4829 Loop time of 0 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908 ave 3908 max 3908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47036 ave 47036 max 47036 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 = 47036 Ave neighs/atom = 119.99 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) = 4.543 | 4.543 | 4.543 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1312.3626 20.143507 81.008193 4.0250384 -2485.4829 -0.60273229 -7455.3575 -0.48860044 -1312.3626 2.5207713 249.30631 Loop time of 1.19209e-06 on 1 procs for 0 steps with 392 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 | | 1.192e-06 | | |100.00 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3908 ave 3908 max 3908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47036 ave 47036 max 47036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54440 ave 54440 max 54440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54440 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 -1312.36260784386 392 2.52077134914135 This indicates that LAMMPS ran successfully Total wall time: 0:00:03