Researchers from the HSE International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis, JIHT RAS and MIPT have compared the performance of popular molecular modelling programs on GPU accelerators produced by AMD and Nvidia.
In a paper published by the International Journal of High Performance Computing Applications, the scholars ported LAMMPS on the new open-source GPU technology, AMD HIP, for the first time.
The scholars thoroughly analysed the performance of three molecular modelling programs – LAMMPS, Gromacs and OpenMM – on GPU accelerators Nvidia and AMD with comparable peak parameters. [Read more…] about Open-source GPU technology for supercomputers