TY - GEN
T1 - MOE
T2 - 1999 ACM/IEEE Conference on Supercomputing, SC 1999
AU - Hashimoto, Koji
AU - Tomita, Hiroto
AU - Inoue, Koji
AU - Metsugi, Katsuhiko
AU - Murakami, Kazuaki
AU - Inabata, Shinjiro
AU - Yamada, So
AU - Miyakawa, Nobuaki
AU - Takashima, Hajime
AU - Kitamura, Kunihiro
AU - Obara, Shigeru
AU - Amisaki, Takashi
AU - Tanabe, Kazutoshi
AU - Nagashima, Umpei
N1 - Publisher Copyright:
© 1999 IEEE.
PY - 1999
Y1 - 1999
N2 - We are constructing a high-performance, special-purpose parallel machine for ab initio Molecular Orbital calculations, called MOE (Molecular Orbital calculation Engine). The sequential execution time is O(N4) where N is the number of basis functions, and most of time is spent to the calculations of electron repulsion integrals (ERIs). The calculation of ERIs have a lot of parallelism of O(N4), and therefore MOE tries to exploit the parallelism. This paper discuss the MOE architecture and examines important aspects of architecture design, which is required to calculate ERIs according to the "Obara method". We conclude that n-way parallelization is the most cost-effective, hence we designed the MOE prototype system with a host computer and many processing nodes. The processing node includes a 76 bit oating-point MULTIPLY-and-ADD unit and internal memory, etc., and it performs ERI computations efficiently. We estimate that the prototype system with 100 processing nodes calculate the energy of proteins in a few days.
AB - We are constructing a high-performance, special-purpose parallel machine for ab initio Molecular Orbital calculations, called MOE (Molecular Orbital calculation Engine). The sequential execution time is O(N4) where N is the number of basis functions, and most of time is spent to the calculations of electron repulsion integrals (ERIs). The calculation of ERIs have a lot of parallelism of O(N4), and therefore MOE tries to exploit the parallelism. This paper discuss the MOE architecture and examines important aspects of architecture design, which is required to calculate ERIs according to the "Obara method". We conclude that n-way parallelization is the most cost-effective, hence we designed the MOE prototype system with a host computer and many processing nodes. The processing node includes a 76 bit oating-point MULTIPLY-and-ADD unit and internal memory, etc., and it performs ERI computations efficiently. We estimate that the prototype system with 100 processing nodes calculate the energy of proteins in a few days.
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U2 - 10.1109/SC.1999.10000
DO - 10.1109/SC.1999.10000
M3 - Conference contribution
AN - SCOPUS:35348915106
T3 - ACM/IEEE SC 1999 Conference, SC 1999
SP - 58
BT - ACM/IEEE SC 1999 Conference, SC 1999
PB - Institute of Electrical and Electronics Engineers Inc.
Y2 - 13 November 1999 through 19 November 1999
ER -