Intel oneAPI Tools: Empowering GROMACS Cross-Architecture Development

GROMACS is a molecular dynamics package designed for simulations of proteins, lipids, and nucleic acids used to design new drugs. The secret to how GROMACS code can now more easily target CPUs and multiple types of accelerators (including GPUs) is through oneAPI cross-architecture programming and using advanced software tools.

Erik Lindahl, biophysics professor at the University of Stockholm who works on GROMACS, explains how Intel oneAPI tools, such as compilers and libraries, helped deliver outstanding performance. (These tools are part of the Intel® oneAPI Base Toolkit.) With the Intel® oneAPI HPC Toolkit, you get support for OpenMP* (which means that you can target multiple cores of CPUs sufficiently) and cluster analysis tools that help determine how to improve managing workloads across multiple nodes. His team was able to migrate CUDA* code to Data Parallel C++ (DPC++) using the Intel® DPC++ Compatibility Tool to create new cross-architecture-ready code.