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When performing a relaxation using the relax WC and a atom spills into the vacuum the WC doesn't get resubmitted - as intended, but the WC excepts.
See:
(aiida-kernel) hilgers@52c0f9d08fef:/Users/hilgers/JupyterHub/Multi-Layers/Project/0SymFilmsConstructionABCAguAgPtCBA$ verdi process report 533426
*** 533426 [scf: fleur run 1]: None
*** (empty scheduler output file)
*** Scheduler errors:
(OK) Loading LIBRARIES environment
(OK) Loading hdf5 1.10.4
*** 4 LOG MESSAGES:
+-> WARNING at 2023-03-19 03:23:14.362322+00:00
| Expected file 'cdn_last.hdf' not found in retrieved folder, it was probably not created by fleur
+-> WARNING at 2023-03-19 03:23:14.400140+00:00
| The following was written into std error and piped to out.error :
| **************juDFT-Error*****************
| Error message: Atom spills out into vacuum during relaxation
| Error from PE:0/5
| *****************************************
| Last known location:
| Last timer:Initialization
| Timerstack:
| Timer:Total Run
| *****************************************
| Rank:0 used 0.329 0.076 GB/ 345044 kB
|
| Terminating all MPI processes.
| Note: This is a normal procedure.
| Error messages in the following lines can be ignored.
|
According to @Tseplyaev this is not the desired behavior.
+-> ERROR at 2023-03-19 03:23:14.493154+00:00
| FLEUR calculation did not finish successfully.
+-> WARNING at 2023-03-19 03:23:14.520777+00:00
| output parser returned exit code<311>: FLEUR calculation failed because an atom spilled to thevacuum during relaxation
When performing a relaxation using the relax WC and a atom spills into the vacuum the WC doesn't get resubmitted - as intended, but the WC excepts.
See:
According to @Tseplyaev this is not the desired behavior.
Versions:
Aiida-core 2.1.2
Aiida-fleur 2.0.0a
Fleur develop
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