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

Jae-Hyeon Parq, Erik Sevre, Sang-Mook Lee
QoLT IIDC and School of Earth and Environmental Sciences, Seoul National University, Seoul 151-747, Korea
arXiv:1402.4247 [cs.DC], (18 Feb 2014)

@article{2014arXiv1402.4247P,

   author={Parq}, J.-H. and {Sevre}, E. and {Lee}, S.-M.},

   title={"{Effects of Easy Hybrid Parallelization with CUDA for Numerical-Atomic-Orbital Density Functional Theory Calculation}"},

   journal={ArXiv e-prints},

   archivePrefix={"arXiv"},

   eprint={1402.4247},

   primaryClass={"cs.DC"},

   keywords={Computer Science – Distributed, Parallel, and Cluster Computing},

   year={2014},

   month={feb},

   adsurl={http://adsabs.harvard.edu/abs/2014arXiv1402.4247P},

   adsnote={Provided by the SAO/NASA Astrophysics Data System}

}

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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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