Enabling a Quantum Monte Carlo application for the DEEP architecture

In the DEEP project a prototype Exascale system consisting of a standard Intel Xeon cluster linked to a “Booster” part containing Intel Xeon Phi nodes connected in a high-speed network, is being designed and constructed. In order to evaluate this novel architecture, expected to be available in the second half of 2015, a number of grand challenge applications in computational science and engineering are being modified and optimised. In this study we report on the efforts made by the Cineca project partner and DEEP support staff to enable one of these applications, the TurboRVB Quantum Monte Carlo simulation program, which can be used to study complex phenomena in materials such as superconductivity. The modified code, based on an implementation of the OmpSs offload task model, has been successfully tested on the MareNostrum supercomputer at the Barcelona Supercomputing Center.