Hi,
On 07/08/2015 08:12 AM, Éric Germaneau wrote:
> Dear all,
>
> I'm helping a user running Amber on our machine.
> I basically compiled it doing
>
> ./configure -intelmpi -mkl -cuda -openmp intel
As far as I known, the -openmp configuration option does not have any
effect on the compilation of pmemd (except for MIC?).
>
> We have two 8-cores CPU and two GPU per node, we use LSF as job scheduler.
> I submit a 2 MPI process per node job.
> Each of the process takes care of one GPU as expected, however only one
> threads per MPI process is used (even if I set OMP_NUM_THREADS).
> Is there a way to perform a multi-threading job using MPI and CUDA?
The way pmemd.cuda works is that it uses 1 thread per GPU. Most of the
computations are done in the GPU (unlike NAMD for example), thus
multi-threading on the CPU is useless here.
Gerald.
> Thank you,
>
> Éric.
>
--
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Received on Wed Jul 08 2015 - 01:30:03 PDT
