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Hi Prasenjit,<br>
<br>
there is a GPU version of PW and NEB available <a
href="http://qe-forge.org/gf/project/q-e-gpu/">here</a> as well as
a dedicated mailing-list for purpose (<a
class="moz-txt-link-abbreviated"
href="mailto:q-e-gpgpu@qe-forge.org">q-e-gpgpu@qe-forge.org</a>).<br>
I add also a "quotation" from a previous e-mail sent by Filippo
Spiga who is the main maintainer and developer of this distribution:<br>
<br>
<blockquote type="cite">
<div>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.</div>
<div><br>
</div>
<div>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: <a
href="http://qe-forge.org/gf/project/q-e-gpu/" target="_blank">http://qe-forge.org/gf/project/q-e-gpu/</a></div>
<div><br>
</div>
<div>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:</div>
<div><br>
</div>
<div>$ cd GPU</div>
<div>$ ./configure --enable-parallel --enable-openmp --enable-cuda
--with-gpu-arch=<your-GPU-capability>
--with-cuda-dir=<your-CUDA-path> --enable-phigemm
--enable-magma </div>
<div>$ cd ..</div>
<div>$ make -f Makefile.gpu pw-gpu</div>
<div><br>
</div>
<div>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: <a
href="http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=126"
target="_blank">http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=126</a></div>
<div><br>
</div>
<div>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: <a
href="http://qe-forge.org/mailman/listinfo/q-e-gpgpu"
target="_blank">http://qe-forge.org/mailman/listinfo/q-e-gpgpu</a>
)</div>
</blockquote>
<br>
Regards,<br>
<br>
Ivan<br>
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