BEGIN:VCALENDAR
PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:1.0
BEGIN:VEVENT
DTSTART:20121114T001500Z
DTEND:20121114T020000Z
LOCATION:East Entrance
DESCRIPTION;ENCODING=QUOTED-PRINTABLE: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.
SUMMARY:Planewave-Based First-Principles MD Calculation on 80,000-Node K-computer
PRIORITY:3
END:VEVENT
END:VCALENDAR
BEGIN:VCALENDAR
PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:1.0
BEGIN:VEVENT
DTSTART:20121114T001500Z
DTEND:20121114T020000Z
LOCATION:East Entrance
DESCRIPTION;ENCODING=QUOTED-PRINTABLE: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.
SUMMARY:Planewave-Based First-Principles MD Calculation on 80,000-Node K-computer
PRIORITY:3
END:VEVENT
END:VCALENDAR