The workflow seems to stop without completing the calculations.

[Shubhangi1397]

Hello,
I have been trying the run the example files but the calculation is not producing any output and is ending as soon as I run the command. Here enclosed is a snapshot of the same.

Please let me know how this can be sorted?

Thank you in advance.

Best regards

[ThilibanManivarma]

I have the same issue and could someone help to sort this out?

[whryu1994]

Hi everyone,

My understanding is that you need to go into /output and run scheduler.sh. Have you tried that? If not, can you run ./scheduler.sh and let me know if it works for your case?

Thanks!

Best,
Harry

[athar91]

It didnt even run with job.sh as well. Issue is available in snakemake log file: missing output files (*.top, *.gro) and prints error 'Error in rule build_ligand_system'.

The issue seems to be related to the generation of parameter files.

Kindly check