set buster refmac tasks #429
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[celebrate] Fearon, Daren (DLSLtd,RAL,LSCI) reacted to your message:
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From: Rowan Walker-Gibbons ***@***.***>
Sent: Wednesday, December 11, 2024 3:18:16 PM
To: xchem/XChemExplorer ***@***.***>
Cc: Subscribed ***@***.***>
Subject: [xchem/XChemExplorer] set buster refmac tasks (PR #429)
Increased tasks in slurm.submit_cluster_job for buster and refmac refinement jobs.
Given that buster refine appears to use max 8 cores (https://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER4.html#:~:text=By%20default%2C%20the%20%22refine%22,refine%20argument%20%2Dnthreads%20is%20used<https://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER4.html#:~:text=By%20default%2C%20the%20%22refine%22,refine%20argument%20-nthreads%20is%20used>) requesting exclusive node access on these jobs would seem to be inefficient, so have opted for 8 cores for these jobs.
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You can view, comment on, or merge this pull request online at:
#429
Commit Summary
* fca4ed5<fca4ed5> set buster refmac tasks
File Changes
(1 file<https://github.com/xchem/XChemExplorer/pull/429/files>)
* M xce/lib/XChemRefine.py<https://github.com/xchem/XChemExplorer/pull/429/files#diff-adc4be761f6c93bad9d5710c18635f7f378514ea2ee02afff9384afff8aaf438> (5)
Patch Links:
* https://github.com/xchem/XChemExplorer/pull/429.patch
* https://github.com/xchem/XChemExplorer/pull/429.diff
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Increased
tasksinslurm.submit_cluster_jobfor buster and refmac refinement jobs.Given that buster refine appears to use max 8 cores (https://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER4.html#:~:text=By%20default%2C%20the%20%22refine%22,refine%20argument%20%2Dnthreads%20is%20used) requesting exclusive node access on these jobs would seem to be inefficient, so have opted for 8 cores for these jobs.