The Distributed Data Interface in GAMESS

被引：125
作者：
Fletcher, GD [1 ]
Schmidt, MW
Bode, BM
Gordon, MS
机构：
[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
[2] Iowa State Univ, Dept Chem, Ames, IA 50011 USA
[3] US DOE, Ames Lab, Scalable Comp Lab, Ames, IA 50011 USA
来源：
COMPUTER PHYSICS COMMUNICATIONS | 2000年 / 128卷 / 1-2期
基金：
美国能源部;
关键词：
D O I：
10.1016/S0010-4655(00)00073-4
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
The Distributed Data Interface to permit storage of large data arrays in the aggregate memory of distributed memory, message passing computer systems is described. The design of this relatively small library is discussed, in regard to its implementation over SHMEM, MPI-1. or socket based message libraries. The good performance of a MP2 program using DDI is demonstrated on both PC and workstation cluster computers, and some details of the resulting message traffic are presented. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：190 / 200
页数：11
相关论文
共 39 条
[1]   ORBITAL-INVARIANT 2ND-ORDER MANY-BODY PERTURBATION-THEORY ON PARALLEL COMPUTERS - AN APPROACH FOR LARGE MOLECULES [J].
BERNHOLDT, DE ;
HARRISON, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (24) :9582-9589
[2]   Large-scale correlated electronic structure calculations: The RI-MP2 method on parallel computers [J].
Bernholdt, DE ;
Harrison, RJ .
CHEMICAL PHYSICS LETTERS, 1996, 250 (5-6) :477-484
[3]  
BERNHOLDT DE, 1995, INT J QUANTUM CHEM S, V29, P475
[4]   PARALLEL DIRECT SCF FOR LARGE-SCALE CALCULATIONS [J].
COLVIN, ME ;
JANSSEN, CL ;
WHITESIDE, RA ;
TONG, CH .
THEORETICA CHIMICA ACTA, 1993, 84 (4-5) :301-314
[5]  
DASCHEL H, 1997, J COMPUT CHEM, V18, P430
[6]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[7]  
Dobbyn AJ, 1998, J COMPUT CHEM, V19, P1215, DOI 10.1002/(SICI)1096-987X(199808)19:11<1215::AID-JCC2>3.0.CO
[8]  
2-N
[9]   Developments in parallel electronic structure theory [J].
Fletcher, GD ;
Schmidt, MW ;
Gordon, MS .
ADVANCES IN CHEMICAL PHYSICS, VOL 110, 1999, 110 :267-294
[10]  
Fletcher GD, 1997, MOL PHYS, V91, P431, DOI 10.1080/00268979709482733
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