[gmx-users] Gomacs and multiple GPU

[Alexis Michon]

Hi,

thank you for your answer

the Cmdline is:
gmx mdrun  -deffnm nvt

I played a bit with option -gpu_id, use $CUDA_VISIBLE_DEVICES  and read
the page http://www.gromacs.org/GPU_acceleration without any succes. One
output is in nvt.log.11,

nvidia-smi returs is in  nvidia-smi.log

Nvidia-smi detect 2 GPUs, but not mdrun.

nvidia-smi.log : https://icloud.ibcp.fr/index.php/s/08jqFsZpWNlSUGh
nvt.log : https://icloud.ibcp.fr/index.php/s/vC5UxCCAhyw9FuC

Alexis



On 01/12/16 11:34, Mark Abraham wrote:
> Hi,
>
> On Wed, Nov 30, 2016 at 5:38 PM Alexis Michon <alexis.michon at ibcp.fr> wrote:
>
>> Hello,
>>
>> We have build gromacs 2016.1 from source with "DMX_GPU=on" on a bi
>> processor bi GPU machine, mdrun detect and run fine on only 1 GPU. How
>> could we force mdrun to detect the second GPU ?
>>
> If it's compatible, powered and supported by your driver, then mdrun will
> find it. Presumably nvidia-smi tool will help you work out what's going on.
>
> We would like to run 2 mdrun instances on a machine equiped with 2 GPUs,
>> each mdrun will use 1GPU. How could we tell  mdrun to use a specific GPU ?
>>
> Guidance is here
> http://manual.gromacs.org/documentation/2016.1/user-guide/mdrun-performance.html#examples-for-mdrun-on-one-node
>
> Mark
>
>
>> Cheers,
>> Alexis
>>
>> --
>> Citation : "It’s not enough to be busy; so are the ants. The question is:
>> what are we busy about?" - Henry David Thoreau
>> Alexis MICHON, responsable informatique
>> CNRS IBCP, 7 passage du vercors, 69007 LYON, France
>> Mail : alexis.michon at ibcp.fr  Tel : 04.72.72.26.03 - 06.27.56.34.80
>> CNRS IBCP - UMS 5760 - http://www.ibcp.fr/
>> Empreinte : C9:45:2D:7C:79:7F:0B:79:CA:C8:0B:68:41:A2:8C:EE:EA:72:82:34
>>
>>
>> --
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-- 
Citation : "It’s not enough to be busy; so are the ants. The question is: what are we busy about?" - Henry David Thoreau
Alexis MICHON, responsable informatique
CNRS IBCP, 7 passage du vercors, 69007 LYON, France
Mail : alexis.michon at ibcp.fr  Tel : 04.72.72.26.03 - 06.27.56.34.80
CNRS IBCP - UMS 5760 - http://www.ibcp.fr/
Empreinte : C9:45:2D:7C:79:7F:0B:79:CA:C8:0B:68:41:A2:8C:EE:EA:72:82:34