[Pw_forum] First PWscf GPU-enabled beta-release

Ivan Girotto ivan.girotto at ichec.ie
Thu May 5 19:01:39 CEST 2011

Hi Victor,

benchmark and results will be presented at next ISC2011 
We have an agreement with NVIDIA as they want show our work on PWscf 
code through a poster at their booth.
Benchmarks need to be put together and analyzed before to be presented.
Then with the close deadline we'll bring number of upgrade in these days.
You can however download the code and test it your own updating 
frequently your source directory keeping it aligned with the SVN repository.

I will personally send you some number on your personal address mail 
early next week in excel format since you looked particularly interested.

Please, let's move the discussion about PWscf GPU version on the 
dedicated lists. We don't want spam pw_forum's member that are not 
interested at this topic.

Best regards,

Ivan Girotto

On 05/05/2011 17:24, Vit wrote:
> Dear Ivan,
> Can you please proveide any benchmarks and comparison of Hybrid CPU/GPU vs
> pure CPU computation?
> With best regards,
> Victor.
> Ivan Girotto<ivan.girotto at ichec.ie>
> Thursday 05 May 2011
>> Dear QE users&  developers,
>> We are happy to announce that the first beta GPU-enabled release of
>> Quantum ESPRESSO (QE) has been committed today in the official repository.
>> You can download the new version of the code using the following command:
>> $ svn checkout
>> svn://scm.qe-forge.org/scmrepos/svn/q-e/branches/espresso-PRACE
>> The Irish Centre for High-End Computing (ICHEC, www.ichec.ie
>> <http://www.ichec.ie>) has been mainly responsible for extending the QE
>> suite to enhance calculations on NVIDIA GPUs. The porting activity has
>> been supported within the PRACE 1st Implementation Phase project. It is
>> currently carried out through the Sub-task "Accelerator", led by ICHEC,
>> within the Work-Package "Programming Techniques for High-Performance
>> Applications" in collaboration with CINECA.
>> The porting activity is concerned mainly with the PWscf package. But
>> ICHEC and the Irish QE user community are interested in exploring any
>> other initiatives which come forward from QE users or developers
>> interested in porting on GPGPU architecture any of the QE suite related
>> codes.
>> We have successfully accelerated the linear algebra part of the QE suite
>> using a library called phiGEMM, some explicit computational kernels
>> (newd, addusdense, vloc_psi) and the 3D FFT for the single CPU/GPU
>> version. Both linear algebra (matrix multiplication) and the FFT
>> accelerated version make use of CUDA libraries. The porting is mainly
>> based on wrappers that permit the use of libraries for accelerators. The
>> distributed 3D FFT version is still in progress, since this porting
>> requires important changes of the current structure of the code and data
>> distribution. While running the parallel and distributed multi-GPUs
>> version it still uses the original 3D FFT implementations.
>> The phiGEMM library is distributed as an independent open-source
>> external package together with the Quantum ESPRESSO suite. It aims to
>> perform matrix multiplication ([SDZ]GEMM) taking advantage of the
>> underlying BLAS kernel functions on both CPU and NVIDIA CUDA-based GPU,
>> mixing and overlapping computation between the host (CPU) and the
>> accelerator (GPU). Whatever code makes intensive use of GEMM it can
>> derive a significant advantage linking this library when running on a
>> CPU/GPU hybrid system.
>> Even if the 3D FFT is accelerated only for a single CPU process (not
>> when using MPI), other parts are already enabled to take advantage of a
>> distributed parallel hybrid system. All of this allows PWscf to
>> potentially use distributed message-passing parallelization (MPI) plus
>> multi-threading (OpenMP) plus accelerators (NVIDIA GPUs) all together
>> and produce good performance enhancement using the latest version of
>> NVIDIA GPUs (high performance double precision is needed). This porting
>> activity is still in progress, especially the parallel 3D FFT component
>> that represents a bottleneck for large calculations. We have been
>> testing this beta release using some small/medium benchmarks used in the
>> DEISA official bench-suite and several GPU hardware (Tesla and Fermi
>> architectures). Special thanks goes to both E4 Computer Engineering and
>> CEA for providing access to hybrid GPU systems with differing
>> configurations to those available at ICHEC.
>> We look forward with interest to receiving any suggestions for
>> improvement, feedback or request for collaboration by anyone who is
>> interested to try and validate PWscf CUDA version on different platforms
>> using different scientific cases.For additional information please
>> contact qe-gpu at ichec.ie or replay at this mail. We'll be shortly
>> available a dedicated forum q-e-gpgpu at qe-forge.org
>> <http://qe-forge.org/mail/?group_id=10>. Please use this list for bug
>> report and any other issue related to the use of the PWscf GPU version.
>> Although compilation of the GPU implementation is fairly
>> straight-forward, we kindly suggest that users carefully read the
>> README.GPU that is included. The intrinsic characteristics of hybrid
>> multi- and many-core systems require careful consideration to best
>> exploit the available computing power.
>> Any and all suggestions are welcome and will be very much appreciated.
>> Ivan Girotto&  Filippo Spiga
>> ---
>> ICHEC GPU developer team
>> The Tower - 7th floor
>> Trinity Technology&   Enterprise Campus
>> Grand Canal Quay - Dublin 2 - Ireland
>> +353-1-5241608 (ph) / +353-1-7645845 (fax)
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Girotto Ivan  - ivan.girotto at ichec.ie
ICHEC - Computational Group - http://www.ichec.ie

The Tower - 7th floor
Trinity Technology&  Enterprise Campus
Grand Canal Quay - Dublin 2 - Ireland

+353-1-5241608 ex. 32 (ph) / +353-1-7645845 (fax)

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