Time benchmarks for the OpenMP and GPU parallelized calculation in the planewave pseudopotential density functional approach

. We have investigated the computational performance of the first principles molecular dynamics code which employs planewave basis set and pseudopotential of electron-ion interaction. The efficiency of task has been measured in terms of matrix multiplication (MM), fast Fourier transformation (FFT). For the implementations of the OpenMP and GP-GPU utilities, the MM was found to mark the considerable high score, whereas the FFT a fairly good one. Analyzing the resulting whole performance, efficiency of the task other than the MM and FFT has to be improved for a higher performance.