Performance of Scientific Simulations on QCT Developer Cloud: A Case Study of Molecular Dynamic and Quantum Chemistry Simulations

Abstract

We present direct performance measurements for four popular scientific simulations on the Knights Landing (KNL) platform. Performance numbers for Broadwell processors are provided for contrast. The applications (NAMD, LAMMPS, GROMACS and CP2K) were selected from among the ten most used in the QCT developer cloud as well as best representative of workloads used by many users and, given their diversity, should be representative of typical high performance computing workloads. All runs were performed with publicly available codes without modification and so results should be expected to improve as developers gain access to Knights Landing (KNL) processor. Current results are promising, with execution on a single KNL processor showing speedups up to 1.5x with respect to a dual socket Broadwell.