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Acellera / htmd

HTMD: Programming Environment for Molecular Discovery
https://software.acellera.com/docs/latest/htmd/index.html
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ACEMD on multiple nodes and/or GPUs #1070

Closed danaeko closed 9 months ago

danaeko commented 9 months ago

Dear acellera group,

I would like to ask if I can run ACEMD in parallel on multiple nodes and/or GPUs.

Thank you in advance!

Danai

stefdoerr commented 9 months ago

You can run on multiple GPUs on a single node but you will lose some speed. It's only useful if your system does not fit into the memory of a single GPU. Across nodes you cannot, there is no support for networking, also it would slow it down even further.