I have been playing with Virtual Flow on the supercomputer system at Indiana University (where I have access). I am going through the example you have on the website (tutorial 2). When I try to submit jobs (IU use a slurm system) it failed to launch any runs. I went through a log file and found, what I think is relevant, but I am hoping you might be able to explain what this error is and why its happening. I’ll paste it below
++ head -n 1 /dev/shm/scrobson/VFVS/t/10/prepare-todolists/todo.all
‘[’ BDAA_00004-001.pdbqt.gz.tar = Binary ‘]’
‘[’ BDAA_00004-001.pdbqt.gz.tar -eq BDAA_00004-001.pdbqt.gz.tar ‘]’
prepare-todolists.sh: line 481: [: BDAA_00004-001.pdbqt.gz.tar: integer expression expected
- echo ’ * Warning: Could not get the length of collection BDAA_00004-001.pdbqt.gz.tar. Found value is: BDAA_00004-001.pdbqt.gz.tar. Exiting.’
- Warning: Could not get the length of collection BDAA_00004-001.pdbqt.gz.tar. Found value is: BDAA_00004-001.pdbqt.gz.tar. Exiting.
This is from a job output file: specifically: job-10.1_324215.out in my case in directory ~/virtual-flow/VFVS_GK/workflow/output-files/jobs
It seems to be failing to get one of the ligand libraries - or something - what might be going on?
Any advice would be great.