LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -52.437 0) to (52.4329 52.437 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.27432 5.27432 4.0333 Created 678 atoms 678 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.27432 5.27432 4.0333 Created 678 atoms 678 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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 24 atoms, new total = 1332 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4455.0539 0 -4455.0539 179.50234 220 0 -4471.5222 0 -4471.5222 -4928.6952 Loop time of 2.79112 on 1 procs for 220 steps with 1332 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4455.05394303 -4471.522244 -4471.522244 Force two-norm initial, final = 25.4188 2.48726e-05 Force max component initial, final = 5.28575 6.45025e-06 Final line search alpha, max atom move = 1 6.45025e-06 Iterations, force evaluations = 220 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7538 | 2.7538 | 2.7538 | 0.0 | 98.66 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.37 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01195 | | | 0.43 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158560 ave 158560 max 158560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158560 Ave neighs/atom = 119.039 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -4471.5222 0 -4471.5222 -4928.6952 22178.506 1220 0 -4471.7029 0 -4471.7029 -786.69043 22059.206 Loop time of 10.4875 on 1 procs for 1000 steps with 1332 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4471.522244 -4471.70290096 -4471.70290098 Force two-norm initial, final = 92.1104 0.0186675 Force max component initial, final = 70.8812 0.0160232 Final line search alpha, max atom move = 0.0527988 0.000846003 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.71 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2646 | | | 2.52 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158411 ave 158411 max 158411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158411 Ave neighs/atom = 118.927 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 25 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4471.7029 0 -4471.7029 -786.69043 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159158 ave 159158 max 159158 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 = 159158 Ave neighs/atom = 119.488 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) = 5.165 | 5.165 | 5.165 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4471.7029 52.334004 104.87391 4.0191891 -786.69043 1.1615778 -2361.0363 -0.19657129 -4471.7029 2.5289388 1041.2105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159158 ave 159158 max 159158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188376 ave 188376 max 188376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188376 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 -4471.70290097683 1332 2.52893878774073 This indicates that LAMMPS ran successfully Total wall time: 0:00:13