SC13 Home > SC13 Schedule > SC13 Presentation - Scalable Ensemble Ab Initio Calculations Using the Fragment Molecular Orbital Method in GAMESS

SCHEDULE: NOV 16-22, 2013

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Scalable Ensemble Ab Initio Calculations Using the Fragment Molecular Orbital Method in GAMESS

SESSION: Research Poster Reception

EVENT TYPE: Posters, Electronic Posters, and Education Posters

TIME: 5:15PM - 7:00PM

AUTHOR(S):Yuri Alexeev, Maricris Mayes, Spencer Pruitt, Graham Fletcher, Dmitri Fedorov, Mark Gordon

ROOM:Mile High Pre-Function

A practical solution to achieving scalability on millions of cores is to employ ensemble calculations in which multiple related jobs are executed concurrently. Molecular dynamics (MD) is a powerful technique that allows ensemble methods to be employed while providing detailed and accurate information on structural and dynamical properties of chemical systems. However, classical molecular dynamics simulations use empirical force fields that are obtained by parameterization. Thus, the accuracy of predicted properties depends on the system. To solve this problem we use ab initio quantum chemistry dynamics implemented in the software package, GAMESS. In order to make ab initio dynamics computationally tractable, supercomputers and linear scaling methods are necessary. Specifically, we use the Blue Gene/Q supercomputer, and the linear-scaling Fragment Molecular Orbital (FMO) method, together with ensemble methods, to expedite the calculations. In this poster, we describe how the ensemble strategy can be employed with FMO in GAMESS to do MD.

Chair/Author Details:

Yuri Alexeev - Argonne National Laboratory

Maricris Mayes - Argonne National Laboratory

Spencer Pruitt - Iowa State University

Graham Fletcher - Argonne National Laboratory

Dmitri Fedorov - National Institute of Advanced Industrial Science & Technology

Mark Gordon - Iowa State University

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