CP2K Performance from Cray XT3 to XC30
Iain Arthur Bethune, Fiona Reid, Alfio Lazzaro · 2014
CP2K is a powerful open-source program for atomistic simulation using a range of methods including Classical potentials, Density Functional Theory based on the Gaussian and Plane Waves approach, and post-DFT methods. CP2K has been designed and optimised for large parallel HPC systems, including a mixed-mode MPI/OpenMP parallelisation, as well as CUDA kernels for particular types of calculations. Developed by an open-source collaboration including University of Zurich, ETH Zurich, EPCC and others, CP2K has been well tested on several generations of Cray supercomputers, beginning with the XT3 in 2006 at CSCS, through XT4, XT5, XT/XE6 and XK7, to Ivy-Bridge and Sandy-Bridge based XC30 systems in 2014. We present a systematic view of benchmark data spanning 9 years and 7 generations of the Cray architecture, and report on recent efforts to carry out comprehensive comparative benchmarking and performance analysis of CP2K on the XE6 and XC30 systems at EPCC. We also describe work to enable CP2K for accelerators, and show performance data from the XK7 and XC30 at CSCS. Keywords-CP2K; Benchmarking; Cray XT/XE/XC Series; Application Performance;