title: Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers.
abstract: A new parallel algorithm and its implementation for the RI-MP2 energy calculation utilizing peta-flop-class many-core supercomputers are presented. Some improvements from the previous algorithm (J. Chem. Theory Comput. 2013, 9, 5373) have been performed: (1) a dual-level hierarchical parallelization scheme that enables the use of more than 10,000 Message Passing Interface (MPI) processes and (2) a new data communication scheme that reduces network communication overhead. A multi-node and multi-GPU implementation of the present algorithm is presented for calculations on a central processing unit (CPU)/graphics processing unit (GPU) hybrid supercomputer. Benchmark results of the new algorithm and its implementation using the K computer (CPU clustering system) and TSUBAME 2.5 (CPU/GPU hybrid system) demonstrate high efficiency. The peak performance of 3.1 PFLOPS is attained using 80,199 nodes of the K computer. The peak performance of the multi-node and multi-GPU implementation is 514 TFLOPS using 1349 nodes and 4047 GPUs of TSUBAME 2.5. © 2016 Wiley Periodicals, Inc.
authors.affiliation: Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, 650-0047, Japan.
authors.forename: Michio
authors.initials: M
authors.lastname: Katouda
authors.affiliation: NVIDIA Corporation, 2-11-7 Akasaka, Minato-ku, Tokyo, 107-0052, Japan.
authors.forename: Akira
authors.initials: A
authors.lastname: Naruse
authors.affiliation: NVIDIA Corporation, 2-11-7 Akasaka, Minato-ku, Tokyo, 107-0052, Japan.
authors.forename: Yukihiko
authors.initials: Y
authors.lastname: Hirano
authors.affiliation: Computational Molecular Science Research Team, RIKEN Advanced Institute for Computational Science, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, 650-0047, Japan. nakajima@riken.jp.
authors.forename: Takahito
authors.initials: T
authors.lastname: Nakajima
keywords: GPGPU; K computer; NTChem; TSUBAME 2.5; electron correlation theory; massively parallel algorithm; second-order Møller-Plesset perturbation theory