Orateur
Dr
Xin Wu
(Paderborn Center for Parallel Computing, Paderborn University)
Description
The calculation of electron repulsion integrals (ERIs) is a major
bottleneck in quantum chemistry applications. In this work the accelerated
calculation of ERIs is developed on Intel Stratix 10 GX 2800 FPGAs by using
oneAPI as the high-level synthesis (HLS) tools. To maximize the performance the
arrays for intermediate results are carefully designed by taking advantage of
the FPGA local memory for parallel data accesses. Via template arguments,
multiple different kernel variants for different angular momenta of the input
electrons get generated, which allows to fully unroll inner loops with recursive
dependencies. Our FPGA kernels for ERIs of high angular momenta outperform the
libint library on a compute node with 2 CPU sockets by about 4x. A performance
model is established to explain the measured FPGA performance.
Auteur principal
Dr
Xin Wu
(Paderborn Center for Parallel Computing, Paderborn University)
