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added maxforks to gpu queues - #8

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sbp-446
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added maxforks to gpu queues#8
Mitchob wants to merge 1 commit into
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sbp-446

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@Mitchob

@Mitchob Mitchob commented Jul 21, 2026

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Summary

Queue Route max_queued Execution max_run [u:PBS_GENERIC] Execution max_run [p:PBS_GENERIC] max_run_res.ncpus [p:PBS_GENERIC]
gpuvolta 1000 Unrestricted Unrestricted 1920 CPUs
dgxa100 50 1 job/user 1 job/project
gpuhopper 50 10 jobs/user 8 jobs/project 720 CPUs

Add maxForks caps to GPU-queued processes in proteinfold.config and bindflow.config

proteinfold.config

  • RUN_ALPHAFOLD2_PRED|RUN_ALPHAFOLD2|COLABFOLD_BATCH (gpuhopper): maxForks = 2
  • RUN_BOLTZ (gpuhopper): maxForks = 2

bindflow.config

  • BINDCRAFT (dynamic queue dgxa100/gpuvolta via params.use_dgxa100): maxForks = { params.use_dgxa100 ? 2 : 8 }, matching the tighter dgxa100 per-user run limit vs. the looser, contention-bound gpuvolta.

Not changed

  • wisps.config (RUN_BOLTZ, COLABFOLD_BATCH on gpuvolta) left as-is for now since only using gpuvolta with no real limits.

@Mitchob
Mitchob requested a review from tlitfin July 21, 2026 23:43
@tlitfin

tlitfin commented Jul 27, 2026

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  • Could you please also change wisps and bindflow to use gpuhopper?
  • Could you also add maxforks to wisps config?
  • Could you also update proteindj config? There will be multiple gpu-bound processes in that workflow so may need a global queuesize or similar.

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