pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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pyiron cannot catch job status after job is submitted #1034

Open changwon123 opened 1 year ago

changwon123 commented 1 year ago

Summary

I conduct some DFT calculations via VASP on pyiron environment. I didn't use remote submit, I just accessed our HPC cluster and conducted DFT calculations. But pyiron cannot catch job status after job is submitted. Even though calculation is finished, pyiron cannot catch it and show job status as "submitted". So I cannot do any post-process works directly.

pyiron Version and Platform pyiron 0.4.7

Expected Behavior I expected pyrion catches job status as "finished", when DFT calculations are finished.

Actual Behavior pyiron always shows a job status as "submitted".

Steps to Reproduce

Further Information, Files, and Links

Thank you

jan-janssen commented 1 year ago

@changwon123 Welcome to the pyiron project. We are sorry to hear that pyiron was not able to update the status of your calculation. Can you provide us with a bit more details how you determined the calculation finished successful? Is the working directory compressed? If it is not compressed is there a error.out file or and error.msg file ? Can you load the job using job = pr.load(<your job_name>)? When you load the job are job[‘output’] and job[‘output/generic’] available?