Closed dveclani closed 2 years ago
Currently, the restarting procedure works as follows:
Sorry, it is definitely more complicated as it should, I hope, we can come up with something more user friendly soon.
I really appreciate the great efforts of the developers and researchers of DFTB+ and glad to hear that the MD restart will be easier to use in the future (https://github.com/dftbplus/dftbplus/issues/906#issue-1070294132).
Until it is officially implemented, a tiny script I wrote might be useful for people who want to instantly make MD restart files and collect their results. https://github.com/korintje/dftbplus_restarter
The script works on a Python with hsd-python package. The usage can be seen from the above link.
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Dear all,
I've performed molecular dynamics simulations, after a few ps the dynamics stopped for timewall, how can I restart the dynamics simulation? Do you have any restart inputs or procedure?
Waiting for your kind reply.
Best regards, Daniele Veclani.