[gmx-users] Hardware for best gromacs performance?

[David Chalmers]

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

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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