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Poster
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MPI/OpenMP parallelization of the Fragment Molecular Orbitals Method in GAMESS
Event Type
Poster
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TimeThursday, November 15th8:30am - 5pm
DescriptionIn 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.
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