Hi David, Do you want to maximize throughput with multiple simulations or you want single simulations as fast as possible?
In general, as few and fast CPU(s)/GPU(s) is best - especially with such small systems as yours which won't scale very well to more than 1-2 GPUs. As I previously mentioned on the list, your budget option is a fast Intel desktop (i7) CPU with a GTX 680/770/780 GPU, the pricey one is to go with a dual-socket server/workstation machine and 2xTITAN GPUs. NVIDIA & partners has a free "test drive" program which may be useful for you to try out a few machine configurations before buying. (Note that I have never tried it myself, so I can't provide more details or vouch for it in any way.) Cheers, -- Szilárd Páll On Fri, Nov 1, 2013 at 3:08 AM, David Chalmers <david.chalm...@monash.edu> wrote: > Hi All, > > I am considering setting up a small cluster to run Gromacs jobs. The aim > would be to maximise ns/day/$ for smallish systems of 15-30,000 atoms. Can > anybody provide advice/benchmarks/anecdotes about what type of current > hardware provides the best performance/price? Would it be something like a > dual core xeon system with two (or more?) Titan GPUs? > > Thanks > > David > > ------------------------------------------------------------------- > > David Chalmers > Senior Lecturer > Faculty of Pharmacy and Pharmaceutical Sciences > > Medicinal Chemistry > Monash Institute of Pharmaceutical Sciences > > Monash University (Parkville campus) > 381 Royal Parade, Parkville > Victoria 3052, Australia > > Tel: +61 3 9903 9110 > Fax: +61 3 9903 9582 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists