Feasibility Study of Molecular Dynamics Kernels Exploitation Using EngineCL

The ubiquity of heterogeneous systems facilitates the exploitation of scientific problems, such as molecular dynamics simulators, but their highly optimized codes for multi-core HPC architectures complicates porting. In this work, EngineCL is extended to enable efficient co-execution of molecular dynamics kernels. Contributions include support for a new execution core and a hybrid co-execution mode, solving the problems encountered when running only with OpenCL-based technologies. Experimental evaluation shows improvements in all the kernels studied, obtaining on average speedups of up to 1.38 in performance and 1.60 in energy efficiency over the current optimized version.