[Pw_forum] GPU-QE

Ivan Girotto igirotto at ictp.it
Wed Jan 23 10:28:19 CET 2013

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 
> <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 )


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