Hi Thomas,
There is no advantage in terms of performance - it really is just the
maximum system size you can simulate. What you mention with regards to
REMD is the only other case where more memory helps you but it's really
not advisable to overload the GPU with multiple replicas. Firstly
everything has to fit in memory on the GPU plus there is all the overhead
of task switching which will likely destroy performance. The GPU REMD in
AMBER is really designed for running across multiple GPUs where there are
at least 1 GPU per replica. Annoying I know but it was a simple way of
figuring out how to make use of the monstrous GPU supercomputers people
are building.
All the best
Ross
On 5/12/14, 11:58 AM, "Thomas Evangelidis" <tevang3.gmail.com> wrote:
>Dear AMBER community,
>
>Is there any other advantage of having a GPU with big memory apart from
>the
>maximum system size it can endure?
>
>http://ambermd.org/gpus/#supported_gpus
>
>I am not sure if it's worth running replica exchange on a single GPU if no
>sufficient CPU resources are available. For example, if I have a single
>workstation with an i7 processor (8 threads) and a GTX 680 2GB will it be
>much faster running 8 replicas of Hamiltonian Replica Exchnage on the GPU
>for a system of <100 K atoms? Will I be able to use more replicas if the
>GPU has 4 GB of memory?
>
>thanks,
>Thomas
>
>
>PS: Btw, if anyone sells any good-performing GPU in good condition please
>contact me privately.
>
>
>--
>
>======================================================================
>
>Thomas Evangelidis
>
>PhD student
>University of Athens
>Faculty of Pharmacy
>Department of Pharmaceutical Chemistry
>Panepistimioupoli-Zografou
>157 71 Athens
>GREECE
>
>email: tevang.pharm.uoa.gr
>
> tevang3.gmail.com
>
>
>website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Mon May 12 2014 - 12:30:12 PDT
