[gmx-users] GPU and MPI

[Yunlong Liu]

For using two GPU, just add option -gpu_id 01 to specify each gpu for each MPI process.


Yunlong

Sent from my iPhone

> On Sep 8, 2014, at 10:22 AM, "Albert" <mailmd2011 at gmail.com> wrote:
> 
> Now the question is how can we solve the problem in GPU workstaton and make two GPU work together for one task?
> 
> thx
> 
> Albert
> 
> 
>> On 09/08/2014 04:18 PM, Da-Wei Li wrote:
>> I have found my mistake and hopefully this information is useful.
>> 
>> This is caused by pinning of OPENMP threads by MPI. By default, all OPENMP
>> threads belongs to each MPI rank will run on one core only in our cluster.
>> I didn't realize this partially because Gromacs's thread MPI (this is
>> employed when I run Gromacs on one node only) doesn't have this problem.
>> 
>> best,
>> 
>> dawei
> 
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