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Task #2797

document whether fourier-nx/y/z mdp options disable PME tuning

Added by Mark Abraham almost 2 years ago. Updated almost 2 years ago.

Status:
Rejected
Priority:
Low
Assignee:
-
Category:
documentation
Target version:
-
Difficulty:
uncategorized
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Description

These options override the fourierspacing mdp options, so I assume they should disable PME tuning. We should test that they do, and at least update the mdp option docs to note this.

History

#1 Updated by Berk Hess almost 2 years ago

  • Status changed from New to Rejected

They don't disable PME tuning.

#2 Updated by Berk Hess almost 2 years ago

So I think there is nothing to document.

PS The spacing is computed from the grid and the box when all three nkx, nky and nkz are set in the mdp file.

#3 Updated by Mark Abraham almost 2 years ago

Ok, good to know. However I think we should still document all of the mdp options that by default aren't necessarily honoured by the implementation. Users (and devs) should be able to find out how to make the software do what they say. That "mdrun autotuning" (sic) does not change rvdw was not clear to a recent user on the mailing list. Nor did they understand how to know that -notunepme was a thing they might have wanted.

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