[gmx-users] gmx 4.6 does not detect GPUs, but 4.5 does

[Justin Lemkul]

On 5/16/13 9:14 PM, Leandro Bortot wrote:
> Dear all,
>
>       I have just updated the GROMACS installation at a local cluster which
> have 2 GPUs. I installed CUDA 5 with no problems and it was detected by
> cmake. No problems during installation.
>
>      With GROMACS 4.5 I was able to use the GPUs of this same cluster, but
> now GROMACS 4.6 says that it can't detect the GPUs:
>
>      when I use -gpu_id 01 (0 and 1 were the IDs I used before) , -gpu_id 0
> or -gpu_id 1:
> Fatal error:
> Some of the requested GPUs do not exist, behave strangely, or are not
> compatible:
>
>
>       without -gpu_id, but with -nb gpu :
> Fatal error:
> GPU acceleration requested, but no compatible GPUs were detected.
>
>
>
>       I searched the list but couldn't find anything about this particular
> case.
>
>       Am I doing something wrong? Do I need to activate CUDA or something
> like this? The CUDA version which GROMACS 4.5 was using is 3.1
>       Any ideas about how could I solve this?
>

What are the GPU cards?  Do they meet the minimum requirements for Gromacs' 
native 4.6 GPU acceleration?

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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