Accurate and Efficient QM/MM Molecular Dynamics on 86,016 Cores of SuperMUC Phase 2
Authors: 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)
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.
Two-page extended abstract: pdf