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High Performance MP2 for Condensed Phase Simualations

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wp51_high_performance_mp2_for_condensed_phase_simulations.pdf (1.098Mb)
Date
02/2013
Author
Reyes, Ruyman
Bethune, Iain
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Abstract
This report describes the results of a PRACE Preparatory Access Type C project to optimise the implementation of Møller-Plesset second order perturbation theory (MP2) in CP2K, to allow it to be used efficiently on the PRACE Research Infrastructure. The work consisted of three stages: firstly serial optimisation of several key computational kernels; secondly, OpenMP implementation of parallel 3D Fourier Transform to support mixedmode MPI/OpenMP use of CP2K; and thirdly - benchmarking the performance gains achieved by new code on HERMIT for a test case representative of proposed production simulations. Consistent speedups of 8% were achieved in the integration kernel routines as a result of the serial optimisation. When using 8 OpenMP threads per MPI process, speedups of up to 10x for the 3D FFT were achieved, and for some combinations of MPI processes and OpenMP threads, overall speedups of 66% for the whole code were measured. As a result of this work, a proposal for full PRACE Project Access has been submitted.
URI
http://hdl.handle.net/1842/6584
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