[gmx-users] Expected Performance of a GPU workstation

Jason Loo Siau Ee JasonSiauEe.Loo at taylors.edu.my
Wed Jul 15 13:44:48 CEST 2015

Dear Carsten,

That pretty much covers all my questions and then some. Thanks for that!



Hi Jason,

you might want to take a look at this study:



> On 15 Jul 2015, at 06:44, Jason Loo Siau Ee <JasonSiauEe.Loo at taylors.edu.my> wrote:
> Dear Gromacs users,
> I'm thinking about purchasing a GPU workstation for some simulation work, and was wondering about the optimal CPU-GPU combination for running MD as I'm pretty clueless about the hardware side of things.
> Typical systems simulated would be membrane protein systems of around 100k atoms, with PME electrostatics.
> Assuming I have a budget of approximately 7000USD for the machine, what sort of CPU-GPU combination would you recommend? If I went with something like 2x Intel(r) Xeon(r) Processor E5-2695 v2, 12 cores + 2x GTX980s, how many ns/day can I reasonably expect? Has anyone had experience with similar systems?
> Thanks in advance for the info.
> Cheers,
> Jason

Confidentiality Disclaimer: This e-mail and any attachments are confidential and intended solely for the intended addressee and may also be privileged or exempt from disclosure under applicable law. If you are not the intended addressee, or have received this e-mail in error, please notify the sender immediately, delete it from your system and do not copy, disclose, distribute or otherwise act in reliance upon any part of this e-mail or its attachments. Taylor's Education Group does not accept responsibility for any loss arising from unauthorized access to, or interference with, any internet communications by any third party in reliance to this email, or from the transmission of any viruses. Please note that any views or opinions presented in this email are solely those of the author and do not necessarily represent those of Taylor's Education Group. Replies to this e-mail may be monitored by Taylor's Education Group for operational or business reasons.

More information about the gromacs.org_gmx-users mailing list