Exploiting OpenMP & OpenACC to Accelerate a Molecular Docking Mini-App in Heterogeneous HPC Nodes

Abstract: In drug discovery, molecular docking is the task in charge of estimating the position of a molecule when interacting with the docking site. This task is usually used to perform screening of a large library of molecules, in the early phase of the process. Given the amount of candidate molecules and the complexity of the application, this task is usually performed using High-Performance Computing (HPC) platforms. In modern HPC systems, heterogeneous platforms provide a better throughput with respect to homogeneous platforms. In this work, we ported and optimized a molecular docking application to a heterogeneous system, with one or more GPU accelerators, leveraging a hybrid OpenMP and OpenACC approach. We prove that our approach has a better exploitation of the node compared to pure CPU/GPU data splitting approaches, reaching a throughput improvement up to 36% while considering the same computing node.