[gmx-users] generic hardware assembling for gromacs simulation

Benson Muite benson.muite at ut.ee
Mon Nov 19 14:29:15 CET 2018

This should probably work. What operating system are you using? Are you
using a later build of Gromacs, such as 2018.4 ? IF so have you tried
the instructions here:


Have you tried building an CUDA example programs?

On 11/19/18 2:25 PM, Seketoulie Keretsu wrote:
> Dear Users.
> I apologise this this not exactly an GROMACs simulation question.
> I am a student and currently I trying to build a linux system for
> gromacs simulation. I have seen some materials about utilizing GPUs
> and multiprocessor but I can't fully understand some problems. I have
> a system available with the configuration below:
> GPU:  Zotac 1050ti 4gb GPU
> Processor: i5 quad core 3.10ghz
> RAM: 8GB DDR 4 Corsair ram
> Storage: 250 GB had
> [also Gigabyte motherboard , 650w power supply, 500 GB external ]
> Would it be possible to utilize this GPUs to enhance the MD simulation
> performance? If possible would you suggest/hint how to go about this?
> Would it be possible to maximise the use of the resources if the OS is
> installed with proper configurations?
> Thanking you.
> Sincerely,
> Seke

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