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arXiv · 1402.4247

Effects of Easy Hybrid Parallelization with CUDA for Numerical-Atomic-Orbital Density Functional Theory Calculation

Jae-Hyeon Parq·Erik Sevre·Sang-Mook Lee
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Abstract

We modified a MPI-friendly density functional theory (DFT) source code within hybrid parallelization including CUDA. Our objective is to find out how simple conversions within the hybrid parallelization with mid-range GPUs affect DFT code not originally suitable to CUDA. We settled several rules of hybrid parallelization for numerical-atomic-orbital (NAO) DFT codes. 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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Jae-Hyeon Parq, Erik Sevre, Sang-Mook Lee. 2014-02-18. Effects of Easy Hybrid Parallelization with CUDA for Numerical-Atomic-Orbital Density Functional Theory Calculation. https://arxiv.org/abs/1402.4247

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