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LOCATION:D161
DTSTART;TZID=America/Chicago:20181112T142000
DTEND;TZID=America/Chicago:20181112T144000
UID:submissions.supercomputing.org_SC18_sess158_ws_lasalss106@linklings.co
 m
SUMMARY:Shift-Collapse Acceleration of Generalized Polarizable Reactive Mo
 lecular Dynamics for Machine Learning-Assisted Computational Synthesis of 
 Layered Materials
DESCRIPTION:Kuang Liu, Subodh Tiwari, Chunyang Sheng, Aravind Krishnamoort
 hy, Sungwook Hong, Pankaj Rajak, Rajiv K. Kalia, Aiichiro Nakano, Ken-ichi
  Nomura, and Priya Vashishta (University of Southern California); Manascha
 i Kunaseth (National Science and Technology Development Agency, Thailand);
  Saber Naserifar and William A. Goddard III (California Institute of Techn
 ology); Ye Luo and Nichols A. Romero (Argonne National Laboratory); and Fu
 yuki Shimojo (Kumamoto University)\n\nReactive molecular dynamics is a pow
 erful simulation method for describing chemical reactions. Here, we introd
 uce a new generalized polarizable reactive force-field (ReaxPQ+) model to 
 significantly improve the accuracy by accommodating the reorganization of 
 surrounding media. The increased computation is accelerated by (1) extende
 d Lagrangian approach to eliminate the speed-limiting charge iteration, (2
 ) shiftcollapse computation of many-body renormalized n-tuples, which prov
 ably minimizes data transfer, (3) multithreading with roundrobin data priv
 atization, and (4) data reordering to reduce computation and allow vectori
 zation. The new code achieves (1) weak-scaling parallel efficiency of 0.98
 9 for 131,072 cores, and (2) eight-fold reduction of time-to-solution (T2S
 ) compared with the original code, on an Intel Knights Landing-based compu
 ter. The reduced T2S has for the first time allowed purely computational s
 ynthesis of atomically-thin transition metal dichalcogenide layers assiste
 d by machine learning to discover a novel synthetic pathway.\n\nTag: Algor
 ithms, Heterogeneous Systems, Resiliency\n\nRegistration Category: Worksho
 p Reg Pass\n\nSession Chairs: Vassil Alexandrov (Hartree Centre, STFC); Ja
 ck Dongarra (University of Tennessee, Knoxville; Oak Ridge National Labora
 tory (ORNL)); Christian Engelmann (Oak Ridge National Laboratory (ORNL)); 
 and Al Geist (Oak Ridge National Laboratory (ORNL))\n\n
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