[gmx-users] MD workstation for Gromacs

Adelman, Joshua Lev jla65 at pitt.edu
Mon Oct 27 14:50:31 CET 2014

On Oct 27, 2014, at 3:14 AM, Carsten Kutzner wrote:


On 27 Oct 2014, at 07:11, Mohammad Hossein Borghei <mh.borghei at gmail.com<mailto:mh.borghei at gmail.com>> wrote:

Thank you Szilárd,

So I would be really thankful if you could tell me which configuration is
the best:

2x GTX 980
2x GTX 780 Ti
2x GTX Titan Black
I would choose between the 980 and the 780Ti, which will give
you about the same performance. Buy whatever card you can get
for a cheaper price. The Titan Black will be too expensive in
relation to performance.


Just a note about the GTX 780 Ti. While I don't know if people have had problems running with Gromacs, the Amber developers are recommending against this card due high failure rates:

See the "Supported GPUs" section of:

and the following mailing list thread:


On Mon, Oct 20, 2014 at 12:24 AM, Szilárd Páll <pall.szilard at gmail.com<mailto:pall.szilard at gmail.com>>

Please send such questions/requests to the GROMACS users' list, I'm
replying there.

- For GROMACS 2x GTX 980 will be faster than one TITAN Z.
- Consider getting plain DIMMs instead of ECC registered;
- If you care about memory bandwidth, AFAIK you need 8 memory modules;
this will not matter for GROMACS simulations, but it could matter for
analysis or other memory-intensive operations;


---------- Forwarded message ----------
From: Mohammad Hossein Borghei <mh.borghei at gmail.com<mailto:mh.borghei at gmail.com>>
Date: Sun, Oct 19, 2014 at 12:34 PM
Subject: MD workstation for Gromacs
To: pall.szilard at gmail.com<mailto:pall.szilard at gmail.com>

Dear Mr. Szilárd

I saw your comments in Gromacs mailing list and I thought you can answer
my question. I would be really thankful if you could tell me whether the
attached configurations are appropriate for GPU computing in Gromacs. Which
one is better? Can they be improved by not any increase in price?

Kind Regards,

Mohammad Hossein Borghei

Sent with MailTrack

Mohammad Hossein Borghei

Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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