[Pw_forum] GPU-QE

Prasenjit Ghosh prasenjit.jnc at gmail.com
Wed Jan 23 10:34:50 CET 2013

Hi Ivan,

Thanks a lot.


On 23 January 2013 14:58, Ivan Girotto <igirotto at ictp.it> wrote:

>  Hi Prasenjit,
> there is a GPU version of PW and NEB available here<http://qe-forge.org/gf/project/q-e-gpu/>as well as a dedicated mailing-list for purpose (
> q-e-gpgpu at qe-forge.org).
> I add also a "quotation" from a previous e-mail sent by Filippo Spiga who
> is the main maintainer and developer of this distribution:
>  the QE-GPU-5.0.2 (build1) is ready for download. This version is fully
> compatible with QE 5.0.2 released few days ago.
>  The QE-GPU package works like a plug-in for the standard Quantum
> ESPRESSO distribution. The procedure to follow to deploy it is very simple
> and it is also descrbed here: http://qe-forge.org/gf/project/q-e-gpu/
>  Frst you need to download and install Quantum ESPRESSO 5.0.2. Then you
> have to download the file "QE-GPU-5.0.2-build1.tar.gz" and place it in the
> root/main directory of your QE installation (the same directory from which
> you usually run the configure). At this point, by untarring
> QE-GPU-5.0.2-build1.tar.gz, a directory called "GPU" will appear. Next
> steps are quite easy:
>  $ cd GPU
> $ ./configure --enable-parallel --enable-openmp --enable-cuda
> --with-gpu-arch=<your-GPU-capability> --with-cuda-dir=<your-CUDA-path>
> --enable-phigemm --enable-magma
> $ cd ..
> $ make -f Makefile.gpu pw-gpu
>  All the executables will appear under "bin/". By run "make -f
> Makefile.gpu" you will see what packages can exploit entirely or partially
> some GPU acceleration. Remember that PWscf (and so NEB) are the two code
> with the large amount of walltime ported to GPU. Here the link for the
> direct download:
> http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=126
>  For additional details please read the README.GPU file under the "GPU/"
> directory. For any feedback or problem please subscribe the q-e-gpu
> mailing-list (link: http://qe-forge.org/mailman/listinfo/q-e-gpgpu )
> Regards,
> Ivan
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