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    • 1. 发明授权
    • Large-scale multiplication with addition operation method and system
    • 大规模乘法加法运算法和系统
    • US6026422A
    • 2000-02-15
    • US31889
    • 1998-02-27
    • So YamadaShinjiro InabataNobuaki Miyakawa
    • So YamadaShinjiro InabataNobuaki Miyakawa
    • G06F17/12G06F17/10G06F17/11
    • G06F17/10
    • Electron repulsion integrals are classified according to atomic nucleus coordinates, etc., coefficients are generated and are stored in a data memory, multiplication with addition operation is executed according to a product sum procedure of auxiliary integrals of recursive order 1 or less, and the result is stored in the data memory. Next, density matrix element is stored in the data memory, a multiplication with addition operation procedure of an electron repulsion integral of recursive order 2 not containing any procedure of recursive order 1 or less is generated, and an instruction memory is updated. Multiplication with addition operation is executed while data is read from the data memory, and the result is stored in the data memory. At the termination of the product sum procedure, calculation of electron repulsion integral gRstu is complete and the Fock matrix element value is updated. The Fock matrix element containing electron repulsion integral when a linear combination constant to minimize the expected value of molecule energy required for molecular orbital calculation is found is thus found by performing recursive multiplication with addition operation.
    • 电子排斥积分根据原子核坐标等进行分类,生成系数并存储在数据存储器中,根据递归顺序1或更小的辅助积分的乘积和过程执行与加法运算相乘的乘法运算,结果 存储在数据存储器中。 接下来,密度矩阵元素被存储在数据存储器中,产生与不包含递归顺序1或更小的任何过程的递归阶数2的电子排斥积分的加法运算过程相乘,并且更新指令存储器。 在从数据存储器读取数据的同时执行加法运算的乘法运算,结果存储在数据存储器中。 在产品和程序结束时,电子排斥积分gRstu的计算完成,更新了Fock矩阵元素值。 因此,通过执行加法运算的递归乘法,可以发现,当发现分子轨道计算所需分子能量的期望值最小化的线性组合常数时,含有电子斥力积分的Fock矩阵元素。
    • 2. 发明授权
    • Method and apparatus for parallel processing
    • 并行处理方法和装置
    • US06799151B1
    • 2004-09-28
    • US09544201
    • 2000-04-07
    • So YamadaShinjiro InabataNobuaki MiyakawaHajime TakashimaKunihiro KitamuraShigeru Obara
    • So YamadaShinjiro InabataNobuaki MiyakawaHajime TakashimaKunihiro KitamuraShigeru Obara
    • G06F1750
    • G06F9/5066G06F8/45G06F17/10
    • Matrix element calculation carried out efficiently without the overhead of communication between a host computer and processor elements even in parallel calculation utilizing a low-cost communication device and multiple processor elements having memories of a small capacity. In a method for calculating molecular orbitals, for example, all elements F(I, J) of a Fock matrix are calculated where an outermost loop is a loop associated with combinations (RT) of contracted shell R and contracted shell T which satisfy relationships R≦Nshell and T≦R. A second loop is a loop associated with contracted shell S, and a third loop is a loop associated with contracted shell U. Alternatively, the second loop is a loop associated with the contracted shell U, and the third loop is a loop associated with the contracted shell S. The value of S ranges from 1 to R, and the value of U ranges from 1 to R. Calculation of predetermined electron repulsion integrals and calculation of a predetermined part of Fock matrix elements utilizing the result of the calculation is carried out inside the third loop.
    • 即使在使用低成本通信装置的并行计算和具有小容量的存储器的多个处理器元件的情况下,也可以有效地进行矩阵元素计算,而无需主计算机和处理器元件之间的通信开销。 在用于计算分子轨道的方法中,例如,计算Fock矩阵的所有元素F(I,J),其中最外面的循环是与收缩壳体R和收缩壳体T的组合(RT)相关联的回路,其满足关系R <= Nshell和T <= R。 第二个循环是与收缩壳体S相关联的循环,第三个循环是与收缩的壳体U相关联的循环。或者,第二个循环是与收缩的壳体U相关联的循环,第三个循环是与 S的值范围从1到R,U的值在1到R之间。使用计算结果计算预定的电子斥力积分和计算预定部分的Fock矩阵元素 在第三个循环内。
    • 4. 发明授权
    • Floating-point accumulator
    • 浮点累加器
    • US6073155A
    • 2000-06-06
    • US901671
    • 1997-07-28
    • Shinjiro InabataSo YamadaShinjiro ToyodaNobuaki Miyakawa
    • Shinjiro InabataSo YamadaShinjiro ToyodaNobuaki Miyakawa
    • G06F7/485G06F7/50G06F17/10G06F7/38
    • G06F7/485
    • To obtain the sufficiently precise result of floating-point accumulation even if the quantity of computation is enormous, a floating-point accumulator according to the present invention is constituted as follows:When two floating-point data are stored in any of shift registers, the two data are respectively output to BUS0 and BUS1 via one connected to the shift register of buffers. The two output data are input to an adder via BUS0 and BUS1 and output as added result data after adding the floating-point numbers. The above added result data is returned to each input of the shift registers via BUSW and a multiplexer and written into the shift register corresponding to the addition of the higher level by one of the shift register holding floating-point data before addition. The floating-point numbers are accumulated by repeating the above operation.
    • 为了获得足够精确的浮点积累结果,即使计算量很大,根据本发明的浮点累加器如下构成:当两个浮点数据存储在任何移位寄存器中时, 两个数据分别通过连接到缓冲器移位寄存器的一个BUS0和BUS1输出。 两个输出数据通过BUS0和BUS1输入加法器,并在添加浮点数后作为相加结果数据输出。 上述相加的结果数据通过BUSW和多路复用器返回到移位寄存器的每个输入,并且在相加之前通过移位寄存器保持浮点数据之一来写入与移位寄存器相对应的移位寄存器。 通过重复上述操作来累积浮点数。
    • 5. 发明授权
    • Method for assigning job in parallel processing method and parallel processing method
    • 并行处理方法和并行处理方法分配作业的方法
    • US07370328B2
    • 2008-05-06
    • US10257913
    • 2002-04-25
    • Sou YamadaShinjiro InabataNobuaki MiyakawaHajime TakashimaKunihiro KitamuraUnpei Nagashima
    • Sou YamadaShinjiro InabataNobuaki MiyakawaHajime TakashimaKunihiro KitamuraUnpei Nagashima
    • G06F9/44G06F15/16G06F15/163
    • G06F9/5066G06F9/4881
    • When parallel processing is executed by parallel computers composed of a host computer and a plurality of processors connected to the host computer through a common bus, there is provided a method of assigning jobs to respective processors with high efficiency. A job in which a ratio between a communication time and a calculation time is larger than a predetermined value or larger than a fraction of processors and a job in which a ratio between a communication time and a calculation time is smaller than a predetermined value or smaller than a fraction of processors can be alternately assigned to respective processors. Alternatively, jobs are assigned to respective processors in such a manner that a plurality of processors and a plurality of jobs are divided into a plurality of groups in a one-to-one relation, jobs in which sizes comprising communication time and calculation time and ratios between the communication times and the calculation times approximate to each other may belong to different job groups and the order in which the jobs in which the sizes comprising the communication time and the calculation time and the ratios between the communication times and the calculation times approximate to each other are assigned within respective job groups may differ from each other among a plurality of job groups.
    • 当并行处理由主计算机和通过公共总线连接到主计算机的多个处理器组成的并行计算机执行时,提供了一种以高效率将作业分配给各个处理器的方法。 其中通信时间和计算时间之间的比率大于预定值或大于处理器的一部分的工作,以及通信时间和计算时间之间的比率小于预定值或更小的作业 可以将一小部分处理器交替分配给相应的处理器。 或者,将作业分配给各个处理器,使得多个处理器和多个作业以一对一的关系被分成多个组,其中包括通信时间和计算时间和比率的尺寸的作业 在通信时间和彼此近似的计算时间之间可以属于不同的作业组,并且其中包括通信时间和计算时间的尺寸以及通信时间与计算时间之间的比率近似于 彼此分配在各个作业组中可以在多个作业组中彼此不同。