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Ab Initio calculations are widely used to calculate ground state energies of electronic systems. This can for example be used for structure optimization or to assess different electronic properties of materials. This calculations are used in the emerging field of Nanosciences as well as in more traditional areas as materials science.
My current work aims at optimizing and parallelizing the program ABINIT. The serial optimization will
enhance the running time on particular CPUs and the enhanced
parallelization will lead to efficient execution on hundreds of
processors. Please refer to my publications for further details.
We did several studies to analyze the running time of the parallel version of ABINIT on a cluster system. The study "A short Performance Analysis of Abinit on a Cluster System" Analyzes the scalability of different parallelization methods of ABINIT on a small commodity cluster system with 16 nodes. A second study "A short Performance Analysis of Abinit under different build environments" analyzes the influence of different build environments (math libs, compilers) on ABINIT version 4.5.2.
A complete callgraph of all possible calls in the source code, generated
by a python script is available here (huge):
Callgraph.eps - (2318.96 kb)
Cgprof.eps - (255.12 kb)
Cgprof.png - (153.6 kb)
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