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3rd variant of Fortran wrapper for DFTB+ calling LAMMPS

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Steve Plimpton
2017-07-03 14:24:16 -06:00
parent 6fc0a94e87
commit f670dba3d0
13 changed files with 1686 additions and 4 deletions
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examples/COUPLE/fortran3/in.simple Normal file
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units real
atom_style charge
atom_modify map array
atom_modify sort 0 0.0
read_data data.diamond
neighbor 1.0 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all external pf/callback 1 1
fix_modify 2 energy yes
thermo_style custom step temp etotal ke pe lx ly lz pxx pyy pzz press
thermo 1
timestep 0.5