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gcc + mkl2017 threading problems #671

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hokru opened this Issue Mar 31, 2017 · 2 comments

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@hokru
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hokru commented Mar 31, 2017

This is not a psi4 issue, but users are affected by it.

Something is off with the new single dynamic library from intel and gcc + mkl2017 building.

Essentially, sometimes you can get over subscription (nested OpenMP+MKL threading), and sometimes threading does not work at all.

Through trial and error I found the following env variables set the expected behavior:

export MKL_THREADING_LAYER=GNU
export MKL_INTERFACE_LAYER=GNU
export OMP_NESTED="FALSE"  <-- supposed to be libgomp default, but is not?

Maybe not all 3 are needed, or there is some other flag. I was just happy to get the proper behavior.

I tested gcc 4.9.4/6.3 and MKL2017 and MKL2017.2

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dgasmith Jun 1, 2017

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Hmm, I do think we rely on export OMP_NESTED="FALSE in some places depending on the scheme involved. Would there be a good place to add this to the docs?

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dgasmith commented Jun 1, 2017

Hmm, I do think we rely on export OMP_NESTED="FALSE in some places depending on the scheme involved. Would there be a good place to add this to the docs?

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loriab Jun 1, 2017

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Here maybe (compiled)? Can edit it directly with the pencil icon.

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loriab commented Jun 1, 2017

Here maybe (compiled)? Can edit it directly with the pencil icon.

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