I have been granted 10.000 cores for a total of 500.000CBU time. If im correct this means that I am able to use virtualflow for 50 hours long using 10.000 cores (500000/10000). This means I’m not able to screen 1 billion compounds but less. In the publication Virtualflow author’s mentioned that leveraging 10.000 cores would be able to screen 1 billion compounds in 336 hours, for my 50 hours this means I can roughly screen 140 million compounds.
Now my question is, if I screen 140million compounds with 10000 core what would be the optimal paramaters in the ctrl file for such setup e.g.
In additon, how many jobs would be proper to use in
./vf_start_jobline.sh 1 10 templates/template1.slurm.sh submit 1
Let me know what you think!