Early Performance Evaluation of the Hybrid Cluster with Torus Interconnect Aimed at Molecular-Dynamics Simulations
Nowadays, the wide spectrum of Intel Xeon processors is available. The new Zen CPU architecture developed by AMD has extended the number of options for x86_64 HPC hardware. Moreover, Nvidia has released a custom 64-bit Denver architecture based on the ARM instruction set. This large number of options makes the optimal CPU choice for perspective HPC systems not a straightforward procedure. Such a co-design procedure should follow the requests from the end-users community. Modern computational materials science studies are among the major consumers of HPC resources worldwide. The VASP code is perhaps the most popular tool for these research. In this work, we discuss the benchmark metric and results based on a VASP test model that give us the possibility to compare different hardware and to distinguish the best options with respect to energy-to-solution criterion.