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A PROGRAM SYSTEM FOR ABINITIO MO CALCULATIONS ON VECTOR AND PARALLEL PROCESSING MACHINES .1. EVALUATION OF INTEGRALS
被引:74
作者
:
ERNENWEIN, R
论文数:
0
引用数:
0
h-index:
0
机构:
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
ERNENWEIN, R
[
1
]
ROHMER, MM
论文数:
0
引用数:
0
h-index:
0
机构:
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
ROHMER, MM
[
1
]
BENARD, M
论文数:
0
引用数:
0
h-index:
0
机构:
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
BENARD, M
[
1
]
机构
:
[1]
INST LE BEL,CHIM QUANT LAB,CNRS,ER 139,F-67000 STRASBOURG,FRANCE
来源
:
COMPUTER PHYSICS COMMUNICATIONS
|
1990年
/ 58卷
/ 03期
关键词
:
D O I
:
10.1016/0010-4655(90)90066-A
中图分类号
:
TP39 [计算机的应用];
学科分类号
:
081203 ;
0835 ;
摘要
:
We present a program system for ab initio molecular orbital calculations on vector and parallel computers. The present article is devoted to the computation of one- and two-electron integrals over contracted Gaussian basis sets involving s-, p-, d- and f-type functions. The McMurchie and Davidson (MMD) algorithm has been implemented and parallelized by distributing over a limited number of logical tasks the calculation of the 55 relavant classes of integrals. All sections of the MMD algorithm have been efficiently vectorized, leading to a scalar/vector ratio of 5.8. Different algorithms are proposed and compared for an optimal vectorization of the contraction of the "intermediate integrals" generated by the MMD formalism. Advantage is taken of the dynamic storage allocation for tunning the lenght of the vector loops (i.e. the size of the vectorization buffer) as a function of (i) the total memory available for the job, (ii) the number of logical tasks defined by the user (≤13), and (iii) the storage requested by each specific class of integrals. Test calculations carried out on a CRAY-2 computer show that the average number of finite integrals computed over a (s,p,d,f) CGTO basis set is about 118000 per second and per processor. The combination of vectorization and parallelism on this 4-processor machine reduces the CPU time by a factor larger than 20 with respect to the scalar and sequential performance. © 1990.
引用
收藏
页码:305 / 328
页数:24
相关论文
共 17 条
[1]
DAO NQ, 1982, NOUV J CHIM, V6, P359
[2]
MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
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: 613
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[3]
VECTORIZING A SEQUENCE OF CONDITIONAL BRANCHES - THE CALCULATION OF THE CLASS INDEX OF 2-ELECTRON REPULSION INTEGRALS ON CRAY COMPUTERS
ERNENWEIN, R
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
ERNENWEIN, R
BENARD, M
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
BENARD, M
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
SHAVITT, I
[J].
COMPUTER PHYSICS COMMUNICATIONS,
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GUEST MF, 1981, ACS SYM SER, V173, P1
[5]
A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS
HEADGORDON, M
论文数:
0
引用数:
0
h-index:
0
HEADGORDON, M
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(09)
: 5777
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[6]
INTEGRAL EVALUATION ALGORITHMS AND THEIR IMPLEMENTATION
HEGARTY, D
论文数:
0
引用数:
0
h-index:
0
机构:
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
HEGARTY, D
VANDERVELDE, G
论文数:
0
引用数:
0
h-index:
0
机构:
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
VANDERVELDE, G
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1983,
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(04)
: 1135
-
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[7]
HEGARTY D, 1984, NATO ASI SER C-MATH, V133, P39
[8]
HUZINAGA S, 1971, TECHNICAL REPORT U A
[9]
ONE-ELECTRON AND 2-ELECTRON INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS
MCMURCHIE, LE
论文数:
0
引用数:
0
h-index:
0
MCMURCHIE, LE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
JOURNAL OF COMPUTATIONAL PHYSICS,
1978,
26
(02)
: 218
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[10]
GENERAL RECURRENCE FORMULAS FOR MOLECULAR INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS
OBARA, S
论文数:
0
引用数:
0
h-index:
0
OBARA, S
SAIKA, A
论文数:
0
引用数:
0
h-index:
0
SAIKA, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(03)
: 1540
-
1559
←
1
2
→
共 17 条
[1]
DAO NQ, 1982, NOUV J CHIM, V6, P359
[2]
MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1977,
11
(04)
: 613
-
625
[3]
VECTORIZING A SEQUENCE OF CONDITIONAL BRANCHES - THE CALCULATION OF THE CLASS INDEX OF 2-ELECTRON REPULSION INTEGRALS ON CRAY COMPUTERS
ERNENWEIN, R
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
ERNENWEIN, R
BENARD, M
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
BENARD, M
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
SHAVITT, I
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1988,
48
(02)
: 175
-
180
[4]
GUEST MF, 1981, ACS SYM SER, V173, P1
[5]
A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS
HEADGORDON, M
论文数:
0
引用数:
0
h-index:
0
HEADGORDON, M
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
[J].
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(09)
: 5777
-
5786
[6]
INTEGRAL EVALUATION ALGORITHMS AND THEIR IMPLEMENTATION
HEGARTY, D
论文数:
0
引用数:
0
h-index:
0
机构:
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
HEGARTY, D
VANDERVELDE, G
论文数:
0
引用数:
0
h-index:
0
机构:
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
CONTROL DATA HOLLAND BV,RIJSWIJK ZH,NETHERLANDS
VANDERVELDE, G
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1983,
23
(04)
: 1135
-
1153
[7]
HEGARTY D, 1984, NATO ASI SER C-MATH, V133, P39
[8]
HUZINAGA S, 1971, TECHNICAL REPORT U A
[9]
ONE-ELECTRON AND 2-ELECTRON INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS
MCMURCHIE, LE
论文数:
0
引用数:
0
h-index:
0
MCMURCHIE, LE
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
JOURNAL OF COMPUTATIONAL PHYSICS,
1978,
26
(02)
: 218
-
231
[10]
GENERAL RECURRENCE FORMULAS FOR MOLECULAR INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS
OBARA, S
论文数:
0
引用数:
0
h-index:
0
OBARA, S
SAIKA, A
论文数:
0
引用数:
0
h-index:
0
SAIKA, A
[J].
JOURNAL OF CHEMICAL PHYSICS,
1988,
89
(03)
: 1540
-
1559
←
1
2
→