SCHEDULE: NOV 10-16, 2012
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Planewave-Based First-Principles MD Calculation on 80,000-Node K-computer
SESSION: Research Poster Reception
EVENT TYPE: Posters and Electronic Posters
TIME: 5:15PM - 7:00PM
SESSION CHAIR: Torsten Hoefler
AUTHOR(S):Akiyoshi Kuroda, Kazuo Minami, Takahiro Yamasaki, Jun Nara, Junichiro Koga, Tsuyoshi Uda, Takahisa Ohno
ROOM:East Entrance
ABSTRACT:
We show the efficiency of a first-principles electronic structure calculation code, PHASE on the massively-parallel super computer, K, which has 80,000 nodes. This code is based on plane-wave basis set, thus FFT routines are included. We succeeded in parallelization of FFT routines needed in our code by localizing each FFT calculation into a small number of nodes, resulting in the decrease of communication time required for FFT calculation. We also introduced multi-axis parallelization for bands and plane waves and applied BLAS routines by transforming matrix-vector products into matrix-matrix products with the bundle of vectors. As a result, PHASE has very high parallel efficiency. By using this code, we have investigated the structural stability of screw dislocations in silicon carbide that has attracted much attention due to its semiconductor industry importance.
Chair/Author Details:
Torsten Hoefler (Chair) - ETH Zurich
Akiyoshi Kuroda - RIKEN
Kazuo Minami - RIKEN
Takahiro Yamasaki - Fujitsu Laboratories Ltd.
Jun Nara - National Institute for Materials Science
Junichiro Koga - ASMS
Tsuyoshi Uda - ASMS
Takahisa Ohno - National Institute for Materials Science
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Planewave-Based First-Principles MD Calculation on 80,000-Node K-computer
SESSION: Research Poster Reception
EVENT TYPE:
TIME: 5:15PM - 7:00PM
SESSION CHAIR: Torsten Hoefler
AUTHOR(S):Akiyoshi Kuroda, Kazuo Minami, Takahiro Yamasaki, Jun Nara, Junichiro Koga, Tsuyoshi Uda, Takahisa Ohno
ROOM:East Entrance
ABSTRACT:
We show the efficiency of a first-principles electronic structure calculation code, PHASE on the massively-parallel super computer, K, which has 80,000 nodes. This code is based on plane-wave basis set, thus FFT routines are included. We succeeded in parallelization of FFT routines needed in our code by localizing each FFT calculation into a small number of nodes, resulting in the decrease of communication time required for FFT calculation. We also introduced multi-axis parallelization for bands and plane waves and applied BLAS routines by transforming matrix-vector products into matrix-matrix products with the bundle of vectors. As a result, PHASE has very high parallel efficiency. By using this code, we have investigated the structural stability of screw dislocations in silicon carbide that has attracted much attention due to its semiconductor industry importance.
Chair/Author Details:
Torsten Hoefler (Chair) - ETH Zurich
Akiyoshi Kuroda - RIKEN
Kazuo Minami - RIKEN
Takahiro Yamasaki - Fujitsu Laboratories Ltd.
Jun Nara - National Institute for Materials Science
Junichiro Koga - ASMS
Tsuyoshi Uda - ASMS
Takahisa Ohno - National Institute for Materials Science
Click here to download .ics calendar file