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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20260522T150110Z
LOCATION:C2/3/4 Ballroom
DTSTART;TZID=America/Chicago:20181114T083000
DTEND;TZID=America/Chicago:20181114T170000
UID:submissions.supercomputing.org_SC18_sess323_post217@linklings.com
SUMMARY:MPI/OpenMP parallelization of the Fragment Molecular Orbitals Meth
 od in GAMESS
DESCRIPTION:Vladimir Mironov (Lomonosov Moscow State University), Yuri Ale
 xeev (Argonne National Laboratory), and Dmitri Fedorov (National Institute
  of Advanced Industrial Science and Technology (AIST))\n\nIn this work, we
  present a novel parallelization strategy for the Fragment Molecular Orbit
 al (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, w
 e parallelized FMO with a new hybrid MPI-OpenMP scheme that shows excellen
 t scaling up to 2,048 Intel Xeon Phi nodes (131,072 cores) on Theta superc
 omputer. 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.\n\nRegistration Category: Tech Program Reg Pass, Exhibits Reg P
 ass\n\n
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