dftbplus / dftbplus

DFTB+ general package for performing fast atomistic simulations
http://www.dftbplus.org
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Restart MD simulation - issue #978

Closed dveclani closed 2 years ago

dveclani commented 2 years ago

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.

aradi commented 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.

korintje commented 2 years ago

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.

stale[bot] commented 2 years ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

stale[bot] commented 2 years ago

This stale issue has been automatically closed.