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Cosmo generates NaN when lineq=1 #990

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edoapra opened this issue Aug 9, 2024 · 1 comment
Closed

Cosmo generates NaN when lineq=1 #990

edoapra opened this issue Aug 9, 2024 · 1 comment
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@edoapra
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edoapra commented Aug 9, 2024

Describe the bug
When the cosmo lineq option is equal to 1, during a geometry optimization NaN results could be generated.
The following line appears in the output

Warning! hnd_cg residual:      NaN

See https://groups.google.com/g/nwchem-forum/c/POGK_X7neBw

To Reproduce

  1. Steps to reproduce the behavior:
  2. Attach all the input files required to run.
    cosmo_nan.nw.txt
@edoapra edoapra added the bug label Aug 9, 2024
@edoapra edoapra changed the title Cosmo generate NaN when lineq=1 Cosmo generates NaN when lineq=1 Aug 9, 2024
edoapra added a commit to edoapra/nwchem that referenced this issue Aug 9, 2024
@edoapra
fix for issue nwchemgit#990
44b21ef
edoapra added a commit to edoapra/nwchem that referenced this issue Aug 23, 2024
@edoapra
fix for issue nwchemgit#990
09a5f58
@edoapra edoapra mentioned this issue Aug 23, 2024
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edoapra commented Aug 24, 2024

fixed in master and hotfix/release-7-2-0

@edoapra edoapra closed this as completed Aug 24, 2024
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