RosettaCM specifications

[myriamtrrs3]

I want to request a licence for less than 200 for between 6-20 Licensee FTEs (1-Site). In relation to this, I wonder about the hardware requirements, could you please give an estimation of the basic hardware recomendations (GPU specifications)?.

Thank you in advance

[roccomoretti]

For details about commercial licensing terms, please contact UW CoMotion at license@uw.edu

Regarding hardware specifications, Rosetta itself (including RosettaCM) really doesn't make use of GPUs. Almost all protocols are CPU only. For CPUs, practically any reasonably recent ones should work. (There are performance differences, but none which make CPU choice critical.) The one potential consideration on system specs is memory. Rosetta is a bit memory hungry, so I'd probably suggest having at least 1-2 GB of memory per CPU.

One thing to keep in mind is that for most protocols in Rosetta (including RosettaCM) each sample output is completely independent. That is, it really doesn't matter if you generate 1000 structures on one CPU in a single run, or 10 structures each on 100 independent runs on separate CPUs. As such, it helps to have a system (or cluster) with a large number of CPUs, so you can parallelize jobs to make them complete in less wall-clock time.

(But keep in mind that "hyperthreading" simulates extra CPUs by sharing the unused subcomponents of physical CPUs. Programs like Rosetta which are compute heavy and doing basically the same thing all the time really don't benefit from hyperthreading. They aren't necessarily harmed by it, but a processor advertising 16 hyperthreaded cores (with 8 physical cores) will behave more like an non-hyperthreaded 8-core machine when running Rosetta, rather than a processor with 16 physical cores.)