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materialsproject / custodian

A simple, robust and flexible just-in-time job management framework in Python.
MIT License
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[Feature Request]: Add a VASP handler for ACC_CUFFT_MAKEPLAN: could not create plan #343

Open Andrew-S-Rosen opened 2 months ago

Andrew-S-Rosen commented 2 months ago

Problem

@prathami11 has reported a new VASP error:

 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     ACC_CUFFT_MAKEPLAN: could not create plan                               |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

This was on a huge structure (760+ angstroms lattice dimension). It is probably a memory issue and likely was done via some structure generation error.

Proposed Solution

Log the error and print a helpful message to the user that their structure is huge and that they should either check their structure or ramp up the memory. Don't perform any specific action.

A similar report is here: https://www.vasp.at/forum/viewtopic.php?t=17124.

Alternatives

No response

Andrew-S-Rosen commented 2 months ago

@prathami11, when you get a moment, can you please upload an INCAR, KPOINTS, and POSAR file here for the job corresponding to this message (note: do not share the POTCAR since it is proprietary) for reproducibility purposes?

prathami11 commented 2 months ago

Thanks @Andrew-S-Rosen Here are the original input files for the job. INCAR.txt KPOINTS.txt POSCAR.txt