Credit: Vladimir Stegailov 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. For the tests, they used the model of ApoA1 (Apolipoprotein A1) -- apolipoprotein in blood plasma, the main carrier protein of 'good cholesterol'. They found that the performance of research calculations is influenced not only by hardware parameters, but also by software environment. It turned out that ineffective performance of AMD drivers in complicated scenarios of parallel launch of computing kernels can lead to considerable delays. Open-source solutions still have their disadvantages.