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fix: fix the use of Charm++ locks and CkLoop - #782

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jhenin merged 2 commits into
Colvars:masterfrom
HanatoK:fix_charm_smp
Mar 21, 2025
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fix: fix the use of Charm++ locks and CkLoop#782
jhenin merged 2 commits into
Colvars:masterfrom
HanatoK:fix_charm_smp

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@HanatoK

@HanatoK HanatoK commented Mar 19, 2025

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This PR picks the fix of smp_lock() and smp_unlock() implementations in ac82aa9 , and uses smp_num_threads() for the number of chunks CkLoop_Parallelize to avoid potential oversubscription.

@HanatoK
HanatoK requested review from giacomofiorin and jhenin March 19, 2025 15:05
@HanatoK HanatoK added the NAMD label Mar 19, 2025

@giacomofiorin giacomofiorin left a comment

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You know more about the details of the Charm++ locking syntax, but overall this looks great.

@HanatoK

HanatoK commented Mar 19, 2025

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There could be merge conflicts between this PR and #780, because I changed the numChunks parameter of the CkLoop_Parallelize calls.

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Looks good to me!

@jhenin

jhenin commented Mar 21, 2025

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Will merge this now, so @HanatoK can rebase #780 and resolve any conflict.

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3 participants