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 ) Regards, Ivan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130123/44d4d2dd/attachment.html
