MPI/OpenMP parallelization of the Fragment Molecular Orbitals Method in GAMESS

Authors: Vladimir Mironov (Lomonosov Moscow State University), Yuri Alexeev (Argonne National Laboratory), Dmitri Fedorov (National Institute of Advanced Industrial Science and Technology (AIST))

Abstract: In this work, we present a novel parallelization strategy for the Fragment Molecular Orbital (FMO) method in the quantum chemistry package GAMESS. The original FMO code has been parallelized only with MPI, which limits scalability of the code on multi-core massively parallel machines. To address this problem, we parallelized FMO with a new hybrid MPI-OpenMP scheme that shows excellent scaling up to 2,048 Intel Xeon Phi nodes (131,072 cores) on Theta supercomputer. MPI-OpenMP code not only scales better compared to MPI code, but also performs up to two times faster and has significantly smaller memory footprint.

Best Poster Finalist (BP): no

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