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A large share of today's HPC workloads is used for Ab-Initio MolecularDynamics (AIMD) simulations, where the interatomic forces are computedon-the-fly by means of accurate electronic structure calculations. They arecomputationally intensive and thus constitute an interesting application classfor energy-efficient hardware accelerators such as FPGAs. In this paper, weinvestigate the potential of offloading 3D Fast Fourier Transformations (FFTs)as a critical routine of plane-wave-based electronic structure calculations toFPGA and in conjunction demonstrate the tolerance of these simulations to lowerprecision computations.

Efficient Ab-Initio Molecular Dynamic Simulations by Offloading Fast Fourier Transformations to FPGAs