Effects of Easy Hybrid Parallelization with CUDA for OpenMX | Zendy

JaeHyeon Parq | Zendy; E. O. Sevre | Zendy; Sang-Mook Lee | Zendy

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Effects of Easy Hybrid Parallelization with CUDA for OpenMX

Author(s) -

JaeHyeon Parq,

E. O. Sevre,

Sang-Mook Lee

Publication year - 2014

Publication title -

international journal of computer applications

Language(s) - English

Resource type - Journals

ISSN - 0975-8887

DOI - 10.5120/17244-7580

Subject(s) - computer science , cuda , parallel computing , computational science

MPI-friendly density functional theory (DFT) source code was modified within hybrid parallelization including CUDA. The objective is to find out how simple conversions within the hybrid parallelization with mid-range GPUs affect DFT code not originally suitable to CUDA. Several rules of hybrid parallelization for numerical-atomic-orbital (NAO) DFT codes were settled. The test was performed on a magnetite material system with OpenMX code by utilizing a hardware system containing 2 Xeon E5606 CPUs and 2 Quadro 4000 GPUs. 3-way hybrid routines obtained a speedup of 7.55 while 2-way hybrid speedup by 10.94. GPUs with CUDA complement the efficiency of OpenMP and compensate CPUs' excessive competition within MPI.

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