[gmx-users] Optimal GPU setup for workstation with Gromacs 5

Jingjie Yeo (IHPC) yeojj at ihpc.a-star.edu.sg
Fri Apr 24 03:02:50 CEST 2015

Hi Carsten,

In this case of 2 x GTX980, as far as I can tell, the clock speed and GPU ram is significantly lower. For simulations of more than a million atoms, would it be advisable to go for more cores or more clock speed, or having both is the best case scenario?


-----Original Message-----
Date: Thu, 23 Apr 2015 08:03:46 +0000
From: "Kutzner, Carsten" <ckutzne at gwdg.de>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
Subject: Re: [gmx-users] Optimal GPU setup for workstation with
	Gromacs 5
Message-ID: <FE42569F-159B-49B1-A644-86A866AAACF4 at mpibpc.mpg.de>
Content-Type: text/plain; charset="us-ascii"


> On 23 Apr 2015, at 08:03, Jingjie Yeo (IHPC) <yeojj at ihpc.a-star.edu.sg> wrote:
> Dear all,
> My workstation specs are 2 x Intel Xeon E5-2695v2 2.40 GHz, 12 Cores. I would like to combine this with an optimal GPU setup for Gromacs 5 running simulations with millions of atoms. May I know what are the recommended setups? My vendor proposed doing a dual K40 Tesla GPU setup, would that be optimal?
I would propose to put two GTX 980 into that machine instead.
This will give you the same GROMACS performance at a fraction of the price.


> Best Regards,
> JJ
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