WHERE ARE EMBARRASSINGLY PARALLEL PROBLEMS - THE ATOM-DIATOM QUASI-CLASSICAL REACTIVITY

被引:5
作者
LAGANA, A
GERVASI, O
BARAGLI, R
LAFORENZA, D
PEREGO, R
机构
[1] UNIV PERUGIA,CTR CALCOLO,I-06100 PERUGIA,ITALY
[2] CNUCE,PISA,ITALY
来源
THEORETICA CHIMICA ACTA | 1993年 / 84卷 / 4-5期
关键词
QUASI-CLASSICAL REACTIVITY; ATOM-DIATOM; REACTIVE CROSS SECTIONS; PARALLEL COMPUTING;
D O I
10.1007/BF01113279
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The apparently embarrassingly parallel problem of calculating a batch of quasiclassical trajectories to evaluate cross sections or rate constants has been analyzed. The study shows that only an accurate evaluation of the performance parameters and a consequent appropriate restructuring of the computer code allows the achievement of high speedup and efficiency especially when large calculations are implemented on massively parallel systems.
引用
收藏
页码:413 / 421
页数:9
相关论文
共 14 条
  • [1] BARAGALIA R, 1991, HIGH PERFORMANCE COM, V2, P17
  • [2] BARAGLIA R, UNPUB J MATH CHEM
  • [3] Bunker D.L., 1971, METHODS COMPUTATIONA, V10, P287
  • [4] ABINITIO COMPUTATIONAL CHEMISTRY
    CLEMENTI, E
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (21) : 4426 - 4436
  • [5] DEVELOPMENT OF PARALLEL METHODS FOR A 1024-PROCESSOR HYPERCUBE
    GUSTAFSON, JL
    MONTRY, GR
    BENNER, RE
    [J]. SIAM JOURNAL ON SCIENTIFIC AND STATISTICAL COMPUTING, 1988, 9 (04): : 609 - 638
  • [6] HELLIOT RJ, 1989, SCI APPLICATIONS MUL
  • [7] D+D2 QUASI-CLASSICAL RATE-CONSTANT CALCULATIONS ON PARALLEL COMPUTERS
    LAGANA, A
    GARCIA, E
    GERVASI, O
    BARAGLIA, R
    LAFORENZA, D
    PEREGO, R
    [J]. THEORETICA CHIMICA ACTA, 1991, 79 (3-4): : 323 - 333
  • [8] Marion J. B., 1965, CLASSICAL DYNAMICS P
  • [9] PROTCHARD DJ, 1987, PRACTICAL PARALLELIS, P258
  • [10] 1991, P M PARALLEL COMPUTI