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Mpi and cuda

From: Martin Kaiser
Subject: Mpi and cuda
Date: Tue, 22 Sep 2020 15:31:33 +0200

Hello everybody, 

I have a technical question about using the open MPI and CUDA implementations at the same time.
If I start my GPU accelerated espresso script in MPI, with the standard command like this:

mpirun -n 4 espresso;

then 4 instances of the same job are started on my GPU, of which only one is actually doing some work on the GPU. If I monitor the usage with "nvidia-smi”, I get something like this:

GPU   GI   CI        PID   Type   Process name                  GPU Memory
 1   N/A  N/A     26365      C   /usr/bin/python3                  207MiB 
 1   N/A  N/A     26366      C   /usr/bin/python3                  129MiB 
 1   N/A  N/A     26367      C   /usr/bin/python3                  129MiB 
 1   N/A  N/A     26368      C   /usr/bin/python3                  129MiB

Additionally, if I kill this job, not all of the instances on the GPU are aborted, meaning that it is not freeing the memory on the card. 
Is there something I am doing wrong with how I compile or call Espresso? Or is it that the MPI implementation is not “aware of cuda” and instancing copies of the same job on the GPU.

Thanks for the help,

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