id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
5578	Run AlphaFold on UCSF Wynton cluster	Tom Goddard	Tom Goddard	"Would like to allow ChimeraX to submit AlphaFold jobs to the UCSF Wynton cluster.  This will allow using full alphafold databases and handling longer sequences using the Wynton Nvidia A40 GPUs with 48 Gb compared to our current ChimeraX Google Colab AlphaFold which uses GPUs with only 16 Gbytes of memory (typically Nvidia K80 or T4).

Allowing all ChimeraX users to submit jobs will likely use too many compute resources (very rough estimate of about 8-16 fulltime dedicated GPUs per day) that will not be an acceptable use of the UCSF cluster.  Possibly our lab can buy GPU nodes for the cluster if we can get funding for it.

Another idea to limit AlphaFold computations is to require all ChimeraX AlphaFold jobs run on Wynton to go immediately into a public database that anyone can do sequence searches on it.  Many users will probably be reluctant to reveal the sequence they are working on and this will limit use.  At the same time it will maximize value of the expensive computation resources by making sure the computed structures can be reused by anyone."	enhancement	assigned	moderate		Structure Prediction								all	ChimeraX