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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:1.0
BEGIN:VEVENT
DTSTART:20151117T231500Z
DTEND:20151118T010000Z
LOCATION:Level 4 - Lobby
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: Quantum molecular dynamics(QMD) simulations are highly accurate, but they are computationally expensive due to the calculation of the ground-state electronic density matrix P via an O(N^3) diagonalization. Second-order spectral projection(SP2) is an efficient O(N) alternative to obtain P from a Hamiltonian matrix H. This poster presents a data-parallel version of the SP2 algorithm that uses an undirected graph representation of the matrix P to divide the computation into smaller independent partitions. These partitions can give rise to undesirable load imbalances in standard MPI/OpenMP-based implementations, as they are often of unequal sizes. The load-balancing problem is addressed by using task-based programming models to schedule parallel computations during runtime. We present CnC and Charm++ implementations that can be integrated into existing QMD codes. Our approach is applied to QMD simulations of representative biological protein systems with more than 10,000 atoms, exceeding size limitations of diagonalization by more than an order of magnitude.
SUMMARY:Task-Based Parallel Computation of the Density Matrix in Quantum-Based Molecular Dynamics Using Graph Partitioning
PRIORITY:3
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