sponsored byACMIEEE The International Conference for High Performance 
Computing, Networking, Storage and Analysis
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SCHEDULE: NOV 15-20, 2015

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Accurate and Efficient QM/MM Molecular Dynamics on 86,016 Cores of SuperMUC Phase 2

SESSION: Regular & ACM Student Research Competition Poster Reception

EVENT TYPE: Posters, Receptions, ACM Student Research Competition

EVENT TAG(S): HPC Beginner Friendly, Regular Poster

TIME: 5:15PM - 7:00PM

SESSION CHAIR(S): Michela Becchi, Manish Parashar, Dorian C. Arnold

AUTHOR(S):Magnus Schwörer, Konstantin Lorenzen, Momme Allalen, Ferdinand Jamitzky, Helmut Satzger, Gerald Mathias

ROOM:Level 4 - Lobby

ABSTRACT:

We have recently presented a hybrid approach for molecular dynamics (MD) simulations,
in which the atomic forces are calculated quantum-mechanically by grid-based density functional theory (DFT) for a solute molecule, while a polarizable molecular mechanics (PMM) force field is applied to the solvent, thus explicitly modeling electronic polarization effects.
In particular, we combine the PMM-MD driver IPHIGENIE and the DFT program CPMD into one MPI/OpenMP-parallel executable. The IPHIGENIE/CPMD program package is now available to the community. In the latest version of the algorithm, the performance of calculating long-range interactions using hierarchically nested fast multipole expansions was enhanced by one order of magnitude. Furthermore, a generalized ensemble method was adopted for DFT/PMM-MD and now enables efficient conformational sampling of biomolecules using state-of-the-art DFT/PMM models. The poster presents the algorithm, the scaling of IPHIGENIE/CPMD up to 86,016 Intel Haswell cores of SuperMUC Phase 2, and preliminary results of a large-scale biomolecular application.

Chair/Author Details:

Michela Becchi, Manish Parashar, Dorian C. Arnold (Chair) - University of Missouri|Rutgers University|University of New Mexico|

Magnus Schwörer - Ludwig Maximilian University of Munich

Konstantin Lorenzen - Ludwig Maximilian University of Munich

Momme Allalen - Leibniz Supercomputing Center

Ferdinand Jamitzky - Leibniz Supercomputing Center

Helmut Satzger - Leibniz Supercomputing Center

Gerald Mathias - Ludwig Maximilian University of Munich

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