[Pw_forum] QE-GPU-5.0.2 (build1) is ready for download

[Filippo Spiga]

Dear all,

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 )

Happy Computing.
Filippo


QE-GPU-5.0.2 ~ short Change-Log :
- two "modes": normal and fast-cuda
- revised GPU memory management
- phiGEMM 2.0.0rc1
- brand new MAGMA 1.3.0
- better support for GPU with cc_30, cc_35 (TESLA K20, K20x, K10, GTX6xx)
- improved configure and XK7 support
- better GPU stream management
- corrected weird bug in addusdens
- batched FFT in serial execution temporary disabled (it will be restored in the next build)

--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.me ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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