S/PHI/nX DevCon 2012

Written by sixten on . Posted in All Posts, S/PHI/nX

Conference Site

On February, 17th, the S/PHI/nX developers met in the scope of the first S/PHI/nX Developer Convention.

The meeting took place in Erkrath nearby Düsseldorf at the HQ of Gemmantics IT-Consulting. The lovely town of Erkrath became famous for the discovery of Homo Neanderthalensis in Neanderthal.

Contributions

In the past two years the development of the S/PHI/nX project has been pushed forward in four different places, i.e., by

Goal of the convention was to discuss the various new features and to prepare the final merge before releasing the new versions of  S/PHI/nX 2.0 and SxAccelerate 1.0.

The contributing institutions introduced awesome new features to their branches. Björn Lange from MPIE focussed on quantitatively optimized atomic orbitals (Quamols) – a new way of expressing plane-waves in a significantly smaller basis-set. The S/PHI/nX Dirac layer has been greatly improved (actually rewritten to a large extend) by Christoph Freysoldt and is now applicable to the projector-augmented waves method (PAW). Further highlights are the implementation of hybrid functionals and the improvement of the convergence performance in the electronic minimization loop.

A highly generalized and incredibly flexible implementation of a multiband k.p Hamiltonian and continuum elasticity models has been presented by Oliver Marqardt (Tyndall). Instead of editing the Hamiltonian directly into the source code (which is common for most k.p codes), the new S/PHI/nX version provides an intuitive user interface which makes working with S/PHI/nX great fun. The latest version also provides excellent performance specs.

Klaus Reuter from RZG Garching  presented the latest results about the progress on the MPI parallelization of S/PHI/nX. A vivid discussion about the next steps of the implementation of MPI calls in the Dirac layer followed.

An exciting discussion about how the S/PHI/nX project can benefit from GPUs followed the talk of Robert Spatschek, MPIE.

The hosts Vaclav Bubnik and myself (Gemmantics) which are focussing on the general purpose C++ layout SxAccelerate discussed the latest features which have been contributed such as the new interprocess communication layer, efficient hashing methods, and the new signal/slot engine.

Looking forward to seeing you at SxDevCon 2013!

The slides of the presentations can be found below.

Program

Title Author Affiliation
I – S/PHI/nX Accelerate:
Getting rid of S/PHI/nX wrappers Sixten Boeck Gemmantics
Hashing S/PHI/nX Vaclav Bubnik Gemmantics
Content Management with SxAccelerate Sixten Boeck Gemmantics
SxAccelerate – Runtime Dynamics Sixten Boeck Gemmantics
II – Parallel computing and GPUs:
Component-based programming in S/PHI/nX Sixten Boeck Gemmantics
SxAccelerate/IPC – Sketches, Concepts, and Ideas Sixten Boeck Gemmantics
SxAccelerate – the new IPC Layer Vaclav Bubnik Gemmantics
First results on the distributed memory parallelization of the S/PHI/nX library Karsten Reuter RZG
GPUs beyond gaoming: The poor man’s supercomputer Robert Spatschek MPIE
III – MPI Branch
SxPhonons Albert Glensk MPIE
A flexible, pw-based formulation of continuum elasticity and multiband k . p-models Oliver Marquardt Tyndall
Quamols and spline-fit Björn Lange MPIE
PAW and hybrid functionals, future perspectives Christoph Freysoldt MPIE

Participants

Max-Planck-Institut für Eisenforschung
Yin Cui
Christoph Freysoldt
Albert Glensk
Claas Hueter
Björn Lange
Zongrei Pei
Gernot Pfanner
Robert Spatschek
Siyuan Zhang
Tyndall
Oliver Marquardt
RZG Garching
Klaus Reuter
Gemmantics
Sixten Boeck
Vaclav Bubnik

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You can join the S/PHI/nX discussion forum by sending a blank email to
sxusers-subscribe at mpie dot de. More infos at http://sphinxlib.de.

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