[gmx-users] Force GROMACS 5.0 to use GPU

Mirco Wahab mirco.wahab at chemie.tu-freiberg.de
Mon Jul 14 10:58:06 CEST 2014

On 14.07.2014 10:21, Nizar wrote:
> Can I force GROMACS 5.0 to use both CPU and GPU?

Afaik unfortunately not.

> I simulate a protein using GROMACS 5.0 installed on old Macbook Pro Mid-2009 having 2,26 Core2Duo Proc and NVIDIA GeForce 9400M supporting CUDA technology. My GPU, however has computing ability of 1.1, where GROMACS 5.0 requires CUDA-capable GPU with computing ability of 2.0.
> I tried to use GPU by using verlet cut-off scheme. GOMACS exactly recognised my GPU. However, GROMACS said that my GPU was incompatible as it has only computing ability of 1.1.
> I need to use all my macbook resources optimally. Using 1 core was painfully slow as i spent 3 weeks to completely simulate a protein having 40.000 atoms. I wish i could take 4-5 days if GROMACS use 2 cores of CPU and CUDA-capable GPU.

Gromacs can't be expected to run reasonably fast on low-performance
components. I think you could make very good use of your laptop if
you use it for input-file creation, short test runs and data
presentation. For long runs, I'd generally would not recommend
laptops because they aren't built for this (heat generation,
component lifetime).

I tried to look up some cheap components but it looks like
in your country modern (haswell) i5 processors and corresponding
socket 1150 mainboards aren't readily available so far.

If that's the case, you could try to get parts for a older
socket 1155-system (e.g. ASRock B75M mainboard, i5-3570
processor, 2 x 2GB DDR3 RAM) combined with a more modern
graphics card (Geforce GTX 760 2GB). Build this box,
install Linux on it (small, cheap harddisk will suffice)
and use it for simulations.

But these are wild guesses only, I don't really know how affordable
hardware is in your country - I tried to give you some idea of what
possibly to do next.


M. Wahab

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