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DTSTART:19700308T020000
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BEGIN:VEVENT
DTSTAMP:20181221T160904Z
LOCATION:C2/3/4 Ballroom
DTSTART;TZID=America/Chicago:20181113T083000
DTEND;TZID=America/Chicago:20181113T170000
UID:submissions.supercomputing.org_SC18_sess322_post217@linklings.com
SUMMARY:MPI/OpenMP parallelization of the Fragment Molecular Orbitals Meth
 od in GAMESS
DESCRIPTION:Poster\nTech Program Reg Pass, Exhibits Reg Pass\n\nMPI/OpenMP
  parallelization of the Fragment Molecular Orbitals Method in GAMESS\n\nMi
 ronov, Alexeev, Fedorov\n\nIn this work, we present a novel parallelizatio
 n 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 pa
 rallel machines. To address this problem, we parallelized FMO with a new h
 ybrid MPI-OpenMP scheme that shows excellent scaling up to 2,048 Intel Xeo
 n Phi nodes (131,072 cores) on Theta supercomputer. MPI-OpenMP code not on
 ly scales better compared to MPI code, but also performs up to two times f
 aster and has significantly smaller memory footprint.
URL:https://sc18.supercomputing.org/presentation/?id=post217&sess=sess322
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