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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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nwchem on multiple processors #47

Closed wsmts closed 2 years ago

wsmts commented 3 years ago

Hi, I'm running PyDP4-AI with TINKER and nwchem and I noticed that nwchem is only running on a single CPU. Is it possible to modify the nwchem command in NWChem.py to use mpi? Will the script still be able to correctly read the output?

wsmts commented 3 years ago

I've tried it, seems to work as expected, but speeds up the calculation considerably.