Fix blocksizes in ELPA #2407
Fix blocksizes in ELPA #2407
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It would be awesome if this fixes #464! |
fstein93
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I have rerun some of the failing calculations on Daint and obtained the correct results. Do you think it is reasonable to employ Scalapack instead of ELPA in all failing tests? I know for sure that some passing tests (mostly from RPA/MP2) definitely make use of eigenvalue decompositions. |
No, we should really get to the bottom of this. Otherwise I'd have very little trust in the results - despite some tests occasionally passing. Fortunately, most of the tests failed because ELPA itself returned an error code. So, those should be rather straightforward to investigate. |
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The timeouts are probably due to marekandreas/elpa#17. |
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Apart from two special cases which require results by other regtests and the timeouts, there is only one kind of error in the bandred code of ELPA. I will consult the ELPA developers for that. It might take some time. |
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Apparently, the error is related to the 2stage solver because we observe timeouts if we employ the 1stage solver instead. |
fstein93
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Apparently, everything works now. If there are no further issues raised, I will merge this PR. |
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I'm a bit disappointed that we don't see any improvements in our performance test. |
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Might be but I don't know what kernel we had used before. |
This PR enforces the block size to be a power of 2 (also on CPU) if an eigenvalue decomposition with ELPA is requested.