[gmx-users] Workstation configuration advices?

[Timofey Tyugashev]

See this for GROMACS benchmarks and advice: 
http://onlinelibrary.wiley.com/doi/10.1002/jcc.24030/abstract

And AMBER benchmarks for GPUs, the situation should be about the same 
for GROMACS: http://ambermd.org/gpus/benchmarks.htm

Generally you don't need too many cores and Quadro or Tesla cards are 
pointless.

So for your GROMACS workstation you don't need workstation hardware. 
High-power consumer hardware will offer the same performance but several 
times cheaper.

Something like AMD Threadripper 1950X+GeForce GTX-1080Ti will likely 
outperform your suggested configuration while being several times cheaper.


SSDs (and storage in general) do not impact the calculation performance 
itself, but only general system handling (makes OS feel running more 
smooth and so on) and trajectory analysis. So, strictly speaking, you 
don't need anything more than what is necessary to install your OS, 
software and swap. But if money is not a concern, a larger one won't hurt.


10.11.2017 17:53, gromacs.org_gmx-users-request at maillist.sys.kth.se пишет:
> I am about to acquire a Workstation to mainly run GROMACS.