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🐛 BFGS double reset failure not parsed properly #1031

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mbercx opened this issue May 29, 2024 · 1 comment
Open

🐛 BFGS double reset failure not parsed properly #1031

mbercx opened this issue May 29, 2024 · 1 comment

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@mbercx
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mbercx commented May 29, 2024

In a not-so-recent commit, the error message related to a double reset of the history of the BFGS algorithm was changed in some cases in the output of Quantum ESPRESSO to print exiting instead of stopping:

https://gitlab.com/QEF/q-e/-/commit/cd6e88f56e2325c944a284e9738b23908d122764

This means we no longer catch this issue, since we look for the following string:

'history already reset at previous step: stopping': 'ERROR_IONIC_CYCLE_BFGS_HISTORY_FAILURE',

So these failures have been silently passing as successful calculations.

Reported by @Minotakm.

@sphuber
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sphuber commented May 29, 2024

Hurray for having to parse literal text to detect errors....

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