Hello community
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. steps_per_job=1
, cpus_per_step=1
, queues_per_step=1
or cpus_per_queue=1
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!