Missing .csv output files despite successful workflow execution | test_9BYM

[tugbaekee]

I successfully generated the test files without any errors. However, when I run the workflow with the following command:

docker run -v "$(pwd)":/data grinn:gromacs-2024.1 workflow /data/em.gro /data/grinn_results --top /data/topol.top --traj /data/md.xtc

the workflow executes without errors, but I do not obtain the expected results. In the grinn_results folder, the interaction files are generated, but the .csv energy output files are missing;

I also checked the calc.log file, but I could not identify any useful information or clear error messages.

Why are the .csv energy files not being generated, even though the run finishes without errors? @osercinoglu, How would you suggest I proceed?

I have shared the related files here:

https://gtu-my.sharepoint.com/:f:/g/personal/e_tugba_gtu_edu_tr/Eq8ccGaT3b5Noo6RwOMEjSUBeOyirMHw8m2mlZpRyG-Cdg?e=N521jF

[tugbaekee]

I ran another test with the 8J0O protein, and the outcome is the same: the workflow finishes without any errors, but the expected .csv output files are still missing. Interaction files are generated, yet no energy .csv files appear in the results folder.

@osercinoglu, i also want to note that the workflow never actually finishes. When i ran the test_9BYM case, it kept running for two days without completing, and i eventually had to stop it manually. The same is happening with the 8J0O test, which has been running since yesterday without finishing. So it seems the issue is related to a workflow that never completes.

files: https://gtu-my.sharepoint.com/:f:/g/personal/e_tugba_gtu_edu_tr/Eo0joo_Ry19Npj936SZFDUsBPe9ZV3mutIXN9XcOwVDP5Q?e=W3s87S

[tugbaekee]

@osercinoglu, I faced the same problem with the test_3LSO case. The workflow runs without errors and interaction files are generated, but the expected .csv energy output files are missing. Even though calc.log does not show explicit errors.
Eventually, i had to stop manually.

files: https://gtu-my.sharepoint.com/:f:/g/personal/e_tugba_gtu_edu_tr/EtGCa39OGtNIv-fT6iie71wBiN44fJgmaAt68Fd8C5u-EA?e=pH0Vf4