Strategies to vectorize conventional SCF-Cl algorithms
Strategies to vectorize conventional SCF-Cl algorithms
复制标题
传统 SCF-Cl 算法矢量化策略
DOI：
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发表时间：
1987
期刊：
影响因子：
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通讯作者：
N. Kosugi
中科院分区：
文献类型：
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作者：
N. Kosugi
最近的高性能计算机，特别是超级计算机，实现了非常高的运算速度，但在量子化学计算中带来了严重的I/O问题。针对I/O问题，讨论了向量化传统SCF-CI算法的策略。传统的SCF-CI算法通过消除所有排序例程和冗余的积分文件来减少I/O处理，并通过可向量化的规范有序列表直接生成非零和非冗余的PK积分。新的实现已经作为一个程序系统GSCF3进行并成功实现。GSCF_3在HITAC S-810上的矢量标量加速率为：2.5∼5在AO积分计算中为5∼12在四指标积分变换中为15∼30在CI矩阵对角化中为10∼20通过SCF-CI总体为5∼10。
Recent high-performance computers, especially supercomputers, achieve very high-speed operations but bring about serious I/O problems in quantum chemical computations. Strategies to vectorize conventional SCF-CI algorithms are discussed relating to the I/O problems. The conventional SCF-CI algorithm which is proposed here reduces I/O processing by eliminating all sorting routines and redundant integral files and generates directly nonzero and nonredundant PK integrals with a vectorizable canonically-ordered list. The new implementation has been undertaken and successfully realized as a program system named GSCF3. The vector to scalar acceleration rate of GSCF3 on the HITAC S-810 are as follows: 2.5 ∼ 5 in the AO integral evaluation, 5 ∼ 12 in the SCF calculation, 15 ∼ 30 in the four-index integral transformation, 10 ∼ 20 in the CI matrix diagonalization, and overall 5∼10 through SCF-CI.