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ulissigroup / finetuna

Active Learning for Machine Learning Potentials
MIT License
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vaspinterative not found mpi process #56

Closed YukeLi-chem closed 1 year ago

YukeLi-chem commented 1 year ago

The finetuna job is running the cray cluster . the model I use is " module swap PrgEnv-cray PrgEnv-intel". The default mpi is cray mpi. the Warning is : " UserWarning: Cannot find the mpi process or you're using different ompi wrapper. Will not send stop signal to mpi."
Does the warning impact the calculation speed?

Best, Li Yuke

jmusiel commented 1 year ago

It shouldn't, but it sounds like this warning is related to VaspInteractive @alchem0x2A might know more.

alchem0x2A commented 1 year ago

@YukeLi-chem this is a known limitation in vasp-interactive if you're using the pause / resume mechanism. We have only tested against a few slurm / mpi implementations and may miss the scheduler on some specific HPCs (particularly Cran MPI). If you're still experiencing the same issue, I encourage you open an issue at the vasp-interactive repo.