Effects of Easy Hybrid Parallelization with CUDA for OpenMX
Jae‐Hyeon Parq, Erik O. D. Sevre, Sang-Mook Lee · International Journal of Computer Applications · 2014
A 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.