CalledProcessError: 9

[raitis-b]

Hi,

I tried to run openFE tutorial on my laptop and everything worked just fine, but when I tried to run it on our cluster I faced an issue. On a gpu node it gave an error that has been mentioned before (GPU in 'Exclusive_Process' mode (or Prohibited), one context is allowed per device. This may prevent some openmmtools features from working. GPU must be in 'Default' compute mode). While we fix this issue, I wanted to run it without the gpu, but this led to another error:

$ openfe quickrun transformations/easy_rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent.json -o results/easy_rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent_login_node.json -d results/easy_rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent_login_node

Loading file... Planning simulations for this edge... Starting the simulations for this edge... Done with all simulations! Analyzing the results.... Here is the result: dG = None ± None

Error: The protocol unit 'lig_ejm_31 to lig_ejm_46 repeat 2 generation 0' failed with the error message: CalledProcessError: 9

Details provided in output.

The only output is the .json file that is attached.

Cheers, Raitis

easy_rbfe_lig_ejm_31_solvent_lig_ejm_46_solvent_no_gpu.json