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keisuke-yanagisawa / exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools
MIT License
15 stars 2 forks source link

Is it possible to run the code with SLURM ? #13

Closed iwatobipen closed 1 year ago

iwatobipen commented 1 year ago

Hi Developer, Thanks for sharing the great work. I would like to run the code on HPC env. Is it possible to run the code with slurm command? Any adivice or suggestion will be greatly appreciated. Thanks

keisuke-yanagisawa commented 1 year ago

Thank you for your issue. Since I assume it is used in a container (such as Singularity) and thus exprorer_msmd should not submit a job. Alternatively, I made a wrapper mock on slurm branch.

python slurm_wrapper.py example/tmp.yaml

It submit jobs which contain single run per job (single GPU).

Now it uses singularity (hard-coded in slurm_wrapper.py) and it should be switched with an argument. Settings for slurm also.

keisuke-yanagisawa commented 1 year ago

Note that slurm_wrapper.py submits jobs but it will not wait for them to finish.

iwatobipen commented 1 year ago

Thanks for prompt reply. LGTM. I'll try to use it. Best,

Taka