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Undesirable behavior to fix #2

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3 of 8 tasks
dbkchu opened this issue Oct 9, 2022 · 1 comment
Open
3 of 8 tasks

Undesirable behavior to fix #2

dbkchu opened this issue Oct 9, 2022 · 1 comment
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@dbkchu @davut-m

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dbkchu commented Oct 9, 2022 •
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  • Sometimes resubmits jobs that are already running with "unidentified error" (fixed by db2f794)
    • check how completeness of output file is determined
  • Cannot handle manually killed jobs at less than 5000 SCF iterations
  • Possibly kills jobs waiting to resubmit due to .out file still existing
  • Overwrites queue and GPU settings upon resub
  • Only flags bad initial geometries after optimization finishes
  • Does simple_resub on charge/spin mismatch & all other unknown errors (fixed by 8e2d95e)
  • simple_resub restarts from initial geometry #21
@dbkchu dbkchu self-assigned this Oct 9, 2022
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dbkchu commented Apr 8, 2024 •
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Undesirable io behavior:

  • write_input does not default to scf diis+a and maxit 500 (fixed by 36545d7)

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