[gmx-users] Opinion requested regarding NVIDIA® Tesla™ Personal Supercomputer

[Mark Abraham]

Suman Chakrabarty wrote:
> Dear all,
> 
> I apologise for the fact that it is not a Gromacs related question in a
> direct sense. We are planning to build a small scale cluster (upto 32
> nodes for the time being), which can take care of both serial and
> parallel codes. Gromacs and Amber are the major programs that will be
> run for parallel computing.
> 
> We have come across the recent product NVIDIA® Tesla™ Personal
> Supercomputer: http://www.nvidia.com/object/personal_supercomputing.html
> and we request expert opinion regarding this system for being suitable
> to run Gromacs on it.
> 
> While it looks surprisingly efficient with "the revolutionary NVIDIA®
> CUDA™ parallel computing architecture and powered by up to 960 parallel
> processing cores" in a single workstation, I would like to know how
> efficient it would be in terms of heat management and scaling. Will it
> be more cost effective as compared to a simple Beowulf cluster built out
> of individual Intel Quad Core processors connected through Gigabit switch?

Gigabit is unlikely to be effective for scaling past a handful of 
GROMACS processors - there's been quite a few posts on this in the last 
six months.

On the Tesla, my boss asked me for an opinion last month, and I said 
that while it seemed there were no serious in-principle problems for MD 
simulations on GPUs (e.g. FFT libraries exist for PME, precision 
limitations are going away soon) I would stick with conventional 
hardware for all kinds of computational chemistry until someone's 
actually done the hard work of making it run well on the new 
architecture. Speed with GROMACS comes from its processor-optimized 
inner loops. Even recasting the generic C loops to work under the new 
parallel environment seems likely to be a serious project for an 
experienced GROMACS developer (say 3-6 months). If you were going to do 
*that*, then you should at least sting them for free access to hardware, 
since what you're doing is creating them a market for them to sell to.

Mark