Improve shock NEMD ensembles - Githubissues

brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics

https://gpumd.org/dev

GNU General Public License v3.0

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Improve shock NEMD ensembles #656

Closed psn417 closed 3 months ago

psn417 commented 3 months ago

I've done the following things:

Adding a harmonic wall to generate shock wave (wall_harmonic).
Renaming piston to wall_piston, mirror to wall_mirror for clarity.
Add a vacuum layer to avoid PBC problem.
Combining their document pages to a single page.
Renaming dump_piston to dump_shock_nemd.
Removing direction keyword (must compress in the x-direction).