Getting scaling on Infiniband and OpenMP

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SAcompuser

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Sep 13, 2021, 11:03:01 AM9/13/21
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Hey all!

I'm trying to run the attached script that tries to run QMMM dynamics and I am really struggling to get scaling on my HPC system. Scaling is linear only up to around 12 CPUS where it drops dramatically. It's an Infiniband based system and I have compiled the latest version of NWChem with OpenMP. Any advice to fix this would be greatly appreciated!
mdrunv2.txt
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