PyMOL scripting with GPUs on LSF

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10 weeks ago

noodle ▴ 600

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 • 370 views

ADD COMMENT • link updated 10 weeks ago by GenoMax 148k • written 10 weeks ago by noodle ▴ 600

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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 10 weeks ago by GenoMax 148k

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I think this is outdated, we're up to pymol 3 now!

ADD REPLY • link 10 weeks ago by noodle ▴ 600

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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 10 weeks ago by GenoMax 148k

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