PCクラスターを用いた ab initio 結晶軌道法の並列処理  [in Japanese] Study on Parallel Processing of ab initio Crystal Orbital Calculations Using PC Cluster  [in Japanese]

Access this Article

Search this Article

Author(s)

Abstract

メッセージパッセンジャーとしてMPI(Message Passing Interface)の一種であるLAM(Local Area Multicomputer)を用いた、並列計算機環境の構築について述べる。実際の計算としては、一次元ポリマーのエネルギーバンド計算の並列処理について示した。PCとしては、Pentium IIIデュアルCPU仕様のマザーボードを使用したパーソナルコンピューター8台(CPU数は16)からなるPCを100BaseTの8ポートスイッチを使用してネットワーク接続を行い、クラスター構成とした。Poly-tetrafluoro-ethylene (C<SUB>2</SUB>F<SUB>4</SUB>)<SUB>x</SUB> の計算では8CPU使用時で実時間が6.27倍に加速された。Poly-(para-phenylene sulfide)(C<SUB>6</SUB>H<SUB>4</SUB>SC<SUB>6</SUB>H<SUB>4</SUB>S)<SUB>x</SUB>の計算ではクラスター全体のメモリーに二電子積分を全て置く事が可能となったために、8CPU使用時に約20倍という実時間の高速化が達成され、実時間の短縮という面においても並列処理は非常に有効であることがわかった。

We study the parallel processing environment using the MPI/LAM message passenger. We perform ab initio crystal orbital calculations of one-dimensional polymers using parallel processing. The personal computer cluster of eight dual CPU motherboards with Intel Pentium III 450MHz (total 16 CPU) is connected to a 100BaseT ethernet switch. The calculation on poly-tetrafluoro-ethylene (C<SUB>2</SUB>F<SUB>4</SUB>)<SUB>x</SUB> shows that the wall clock by 8 CPU is 6.27 times faster than that by the single CPU. The wall clock by 16 CPU, however, remains just 6.96 times faster than that by single CPU, which should be attributed to the inefficiency of the dual CPU motherboard on the I/O wait time and the network wait time. The calculation on poly-(para-phenylene sulfide) (C<SUB>6</SUB>H<SUB>4</SUB>SC<SUB>6</SUB>H<SUB>4</SUB>S)<SUB>x</SUB> shows that the wall clock by 8 CPU becomes about 20 times faster than that by the single CPU. This is enabled by the fact that the total system memory becomes greater than the temporary file of two electron integrals, which eliminates the access to the hard disk and I/O wait time. These results show the parallel processing of the electronic structure calculations on the one-dimensional polymers to be very effective in terms of the wall clock.

Journal

  • Journal of Chemical Software

    Journal of Chemical Software 8(2), 55-60, 2002-06-15

    SOCIETY OF COMPUTER CHEMISTRY, JAPAN

References:  17

  • <no title>

    KERTESZ M.

    Adv. Quantum Chem. 15, 161, 1982

    Cited by (3)

  • <no title>

    OTTO P.

    J.Chem.Phys. 78, 4547, 1983

    Cited by (4)

  • <no title>

    TERAMAE H.

    J. Chem. Phys. 85, 990, 1986

    Cited by (5)

  • <no title>

    TERAMAE H.

    J.Chem.Software 4, 73, 1998

    Cited by (2)

  • <no title>

    TERAMAE H.

    J. Chem. Software 6, 75, 2000

    Cited by (1)

  • <no title>

    坂本章

    CACS FORUM 20, 135, 2000

    Cited by (1)

  • <no title>

    http://www.asus.com.tw/

    Cited by (1)

  • <no title>

    http : //www. freebsd. org/

    Cited by (3)

  • <no title>

    GREGORY D.

    Supercomputing Symposium '94, 1994

    Cited by (1)

  • <no title>

    BURNS Greg

    MPI Developers Conference, 1995

    Cited by (1)

  • <no title>

    http://gcc.gnu.org/, ftp://go.cygnus.com/pub/ftp.cygnus.com/egcs/releases/egcs-1.1.2/

    Cited by (1)

  • <no title>

    TERAMAE H.

    Theoret. Chim. Acta 94, 311, 1996

    Cited by (3)

  • <no title>

    BINKLEY J. S.

    J. Am. Chem. Soc. 102, 939, 1980

    Cited by (16)

  • <no title>

    GORDON M. S.

    J.Am.Chem.Soc. 106, 2797, 1984

    Cited by (2)

  • <no title>

    DAVIS P. J.

    Method of Numerical Integration 45, 1975

    Cited by (3)

  • <no title>

    KNUPFER M.

    Phys. Rev. B57, 4202, 1998

    Cited by (1)

  • <no title>

    HEHRE W. J.

    J. Chem. Phys. 52, 2769, 1970

    DOI  Cited by (6)

Codes

  • NII Article ID (NAID)
    10008707591
  • NII NACSIS-CAT ID (NCID)
    AN10470405
  • Text Lang
    JPN
  • Article Type
    ART
  • ISSN
    09180761
  • NDL Article ID
    6369843
  • NDL Source Classification
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL Call No.
    Z17-1611
  • Data Source
    CJP  NDL  J-STAGE 
Page Top