SCHEDULE: NOV 10-16, 2012
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Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS
SESSION: Research Poster Reception
EVENT TYPE: Posters and Electronic Posters
TIME: 5:15PM - 7:00PM
SESSION CHAIR: Torsten Hoefler
AUTHOR(S):Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
ROOM:East Entrance
ABSTRACT:
One of the major challenges of modern quantum chemistry (QC) is to apply it to large systems with thousands of correlated electrons and basis functions. The availability of supercomputers and development of novel methods are necessary to realize this challenge. In particular, we employ linear scaling Fragment Molecular Orbital (FMO) method which decompose the large system into smaller, localized fragments which can be treated with high-level QC method like MP2. FMO is inherently scalable since the individual fragment calculations can be carried out simultaneously on separate processor groups. It is implemented in GAMESS, a popular ab-initio QC program. We present the scalability and performance of FMO on Intrepid (Blue Gene/P) and Blue Gene/Q systems at Argonne Leadership Computing Facility. We also describe our work on multithreading the integral kernels in GAMESS to effectively use the enormous number of cores and threads of new generation supercomputers.
Chair/Author Details:
Torsten Hoefler (Chair) - ETH Zurich
Maricris L. Mayes - Argonne National Laboratory
Graham D. Fletcher - Argonne National Laboratory
Mark S. Gordon - Iowa State University
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Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS
SESSION: Research Poster Reception
EVENT TYPE:
TIME: 5:15PM - 7:00PM
SESSION CHAIR: Torsten Hoefler
AUTHOR(S):Maricris L. Mayes, Graham D. Fletcher, Mark S. Gordon
ROOM:East Entrance
ABSTRACT:
One of the major challenges of modern quantum chemistry (QC) is to apply it to large systems with thousands of correlated electrons and basis functions. The availability of supercomputers and development of novel methods are necessary to realize this challenge. In particular, we employ linear scaling Fragment Molecular Orbital (FMO) method which decompose the large system into smaller, localized fragments which can be treated with high-level QC method like MP2. FMO is inherently scalable since the individual fragment calculations can be carried out simultaneously on separate processor groups. It is implemented in GAMESS, a popular ab-initio QC program. We present the scalability and performance of FMO on Intrepid (Blue Gene/P) and Blue Gene/Q systems at Argonne Leadership Computing Facility. We also describe our work on multithreading the integral kernels in GAMESS to effectively use the enormous number of cores and threads of new generation supercomputers.
Chair/Author Details:
Torsten Hoefler (Chair) - ETH Zurich
Maricris L. Mayes - Argonne National Laboratory
Graham D. Fletcher - Argonne National Laboratory
Mark S. Gordon - Iowa State University
Click here to download .ics calendar file