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DFTD3 Method error for incorrect atom distances #186

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dgasmith opened this issue Dec 3, 2019 · 3 comments
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DFTD3 Method error for incorrect atom distances #186

dgasmith opened this issue Dec 3, 2019 · 3 comments
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@dgasmith
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dgasmith commented Dec 3, 2019

Describe the bug
This is more of a hunch than a hard error. In several cases where jobs were inputted into QCArchive in Angstrom rather than Bohr DFTD3's error return was "Unsuccessful run. Possibly -D variant not available in dftd3 version.".

Additional context
It would be good to run this and see if we can break out "atom too close" errors from variant errors.
@dgasmith dgasmith added the Bug Something isn't working label Dec 3, 2019
@dgasmith dgasmith changed the title DFTD3 Method error for incorrect atoms DFTD3 Method error for incorrect atom distances Dec 3, 2019
@loriab
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loriab commented Dec 6, 2019

uggh. For dftd3 alone, do you consider using their internal b2a conversion in qcng as a potential fix or an anathema?

@dgasmith
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dgasmith commented Dec 7, 2019 •
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This is a user input error due to a lack of clarity of units. I don't consider this a DFTD3 issue beyond our parser pinning an incorrect cause to the issue.

loriab added a commit to loriab/QCEngine that referenced this issue Dec 9, 2019
@loriab
Addresses MolSSI#186
d806828
@loriab loriab mentioned this issue Dec 9, 2019
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@loriab
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loriab commented Dec 10, 2019

closed by #194

If anyone has an input that can trigger this error, please post, and I can try to classify errors further.

@loriab loriab closed this as completed Dec 10, 2019
muammar added a commit to muammar/QCEngine that referenced this issue Dec 11, 2019
@muammar
Merge branch 'master' into orca
4a125bc 
* master: (21 commits)
  Docs: Changelog 0.13.0 extension
  Psi4: Ensures output data for psi4, fixes MolSSI#176
  Docs: Adds v0.13.0 changelog
  Lint: Fixes GHA routine
  Testing: Canonicalizes from testing, closes MolSSI#193
  Lint: Adds a GHA action to check for Black
  GitHub: Updates tempaltes to QCArchive standard
  Lint: Blackens code base
  Addresses MolSSI#186
  Improved MPI support
  Clarified documentation
  Improved documentation and type checking for node configuration
  Added ability to forward output from popen
  Documentation for configs needed for node-parallel tasks
  Removed unused import
  Bug fix: Use integer division not floating point
  Read from both stderr and stdout to prevent buffer deadlock
  Bug fix: Memory is per MPI rank
  Bug fix: Missing task configuration when making mpi command
  Improved warnings for when multi-node jobs are misconfigured
  ...
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@dgasmith @loriab