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ppconvert hangs indefinitely on solve #891

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camelto2 opened this Issue Jun 13, 2018 · 6 comments

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camelto2 commented Jun 13, 2018

After compiling with the new additions to ppconvert using -DBUILD_PPCONVERT=1 and make ppconvert, ppconvert seems to hang indefinitely on converting any potential. As an example, simply running the example in the manual for the Oxygen BFD ECP in gamess format hangs indefinitely with the output

Atomic symbol = O
PseudoCharge = 6
lmax = 1
Finished reading GAMESS pseudopotential.
Solving atom for reference state 1s(2)2p(4):

and it never actually starts solving for the reference states. An executable prior to the recent changes works fine

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ye-luo commented Jun 13, 2018

I noticed similar things on my AMD box with gnu compiler. Which compiler do you use?

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ye-luo commented Jun 13, 2018

What is the new addition you referred to?

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camelto2 commented Jun 13, 2018

This was a gnu compiler as well. I was just referring to the changes you made to include the density_mix as well as adding the option to compiler ppconvert using -DBUILD_PPCONVERT and make ppconvert as opposed to having to manually compiler yourself. My previous executable prior to those changes works fine with the gnu compilers. However, compiling as described in the manual now results in it hanging

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mcbennet commented Jun 13, 2018

Just to add to the investigation. This looks to not be a problem if compiled with intel compilers -- which I just tested.

@jtkrogel jtkrogel added the bug label Jun 29, 2018

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prckent commented Mar 27, 2019

I believe that this has been solved in develop. Will reopen if not.

@prckent prckent closed this Mar 27, 2019

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ye-luo commented Mar 27, 2019

Fixed by #1403

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