PyMOL scripting with GPUs on LSF

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5 weeks ago

noodle ▴ 590

Hi Biostars,

I'm wondering if PyMOL should be compatible with GPUs when running from a command line as pymol -c myscript.py, or if there is some specific package or setting that should be updated in the script?

Also if someone is aware of limitations here I'd be grateful to know them.

I'm trying to streamline some structural analysis with HPC/LSF cluster where resources aren't limiting.

Thanks!

pymol hpc pse lsf structure • 316 views

ADD COMMENT • link updated 5 weeks ago by GenoMax 147k • written 5 weeks ago by noodle ▴ 590

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https://pymol.org/support-platforms.html? does not mention support for GPU's as far as compute goes.

ADD REPLY • link 5 weeks ago by GenoMax 147k

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I think this is outdated, we're up to pymol 3 now!

ADD REPLY • link 5 weeks ago by noodle ▴ 590

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I don't see any mention of GPU support even with v.3.x: https://pymol.org/support.html?#installation

ADD REPLY • link 5 weeks ago by GenoMax 147k

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