[gmx-users] Does GPU support ATI card?

Justin Lemkul jalemkul at vt.edu
Thu Nov 29 19:54:34 CET 2012

On 11/29/12 12:51 PM, Albert wrote:
> On 11/29/2012 06:44 PM, Szilárd Páll wrote:
>> Hi Albert,
>> That claim is false. The current mdrun-opnemm version only supports the
>> CUDA OpenMM plugin and even that is not fully supported as we don't have
>> enough resources to maintain the code.
>> We will make sure to get the false claim of ATI GPU support removed from
>> the OpenMM website.
>> Cheers,
>> --
>> Szilárd
>> PS: we are looking for volunteers to maintain the Gromacs OpenMM
>> integration and in the lack of such people we will have to resort to
>> dropping OpenMM support post-4.6.
> Hello Szilard:
>    thanks for kind comments. If there are not so much people use openMM,
> probably you can consider give it up. Currently I am using NVIDIA GTX590 GPU
> acceleration with Gromacs4.6 without openMM support, and it works fine (I did
> some tests comparing with CPU running results for my system). If I were you, I
> will save my time and energy focus on current version and road.

This would be very unfortunate, I think, but I understand the need to focus on 
the most feasible development, using the time people have to commit to it, and 
perhaps priorities are elsewhere.  We invested heavily in a few GPU workstations 
in recent years with the intent of doing a lot of GPU-enabled implicit solvent 
simulations.  Without the GPU, the implicit solvent code is severely limited 
without fixes to the parallelization on CPU.

It seems that the same issues (i.e. one cannot use more than 2 processors for a 
run) still persist thus far in the development of 4.6, with the focus of using 
GPU's in a more generalized way, but without OpenMM, implicit solvent 
simulations (in my hands at least) are not worth it.  Of course, running 
explicit-solvent simulations on GPU is quite nice, but still, the point stands 
that the implicit code is rendered largely obsolete without GPU.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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