Accelerating quantum many-body configuration interaction with directives

Abstract

Many-Fermion Dynamics-nuclear, or MFDn, is a configuration interaction (CI) code for nuclear structure calculations. It is a platform-independent Fortran 90 code using a hybrid MPI+X programming model. For CPU platforms the application has a robust and optimized OpenMP implementation for shared memory parallelism. As part of the NESAP application readiness program for NERSC's latest Perlmutter system, MFDn has been updated to take advantage of accelerators. The current mainline GPU port is based on OpenACC. In this work we describe some of the key challenges of creating an efficient GPU implementation. Additionally, we compare the support of OpenMP and OpenACC on AMD and NVIDIA GPUs.

arXiv comment22 pages, 7 figures, 11 code listings, WACCPD@SC21

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• Ab initio estimation of $E2$ strengths in ${}^8$Li and its neighbors by normalization to the measured quadrupole moment