Hybrid codes for atomistic simulations on the desmos supercomputer: GPU-acceleration, scalability and parallel I/O

Abstract

In this paper, we compare different GPU accelerators and algorithms for classical molecular dynamics using LAMMPS and GROMACS codes. BigDFT is considered as an example of the modern ab initio code that implements the density functional theory algorithms in the wavelet basis and uses effectively GPU acceleration. Efficiency of distributed storage managed by the BeeGFS parallel file system is analysed with respect to saving of large molecular-dynamics trajectories. Results have been obtained using the Desmos supercomputer in JIHT RAS.