JINR CICC in computational chemistry and nanotechnology problems: DL_POLY performance for different communication architectures
Ermuhammad DushanovInstitute of Nuclear Physics, Tashkent, UzbekistanKholmirzo KholmurodovJoint Institute for Nuclear Research, Dubna, RussiaGuzel F. AruJoint Institute for Nuclear Research, Dubna, RussiaV. KorenkovJoint Institute for Nuclear Research, Dubna, RussiaWilliam R. SmithDaresbury Laboratory, Warrington, UKYousuke OhnoHigh-Performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN (The Institute of Physical and Chemical Research), Yokohama, Kanagawa, JapanTaro NarumiHigh-Performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN (The Institute of Physical and Chemical Research), Yokohama, Kanagawa, JapanGentaro MorimotoHigh-Performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN (The Institute of Physical and Chemical Research), Yokohama, Kanagawa, JapanMakoto TaijiHigh-Performance Computing Team, Integrated Simulation of Living Matter Group, Computational Science Research Program, RIKEN (The Institute of Physical and Chemical Research), Yokohama, Kanagawa, JapanKenji YasuokaKeio University, Yokohama, Japan
ABI
Аннотация
This report compares the performance of the DL_POLY general-purpose molecular dynamics simulation package on the LIT JINR computing cluster CICC with various communication systems. The comparison involved two cluster architectures: Gigabit Ethernet and InfiniBand technologies, respectively. The code performance tests include some comparison of the CICC cluster with the special-purpose computer MDGRAPE-3 developed at RIKEN for a high-speed acceleration of the MD (molecular dynamics) without a fixed cutoff. The DL_POLY benchmark covers a set of typical MD system simulations detailed below.
Ҳали таржима қилинмаган
Мавзулар
Идентификаторлар
Иқтибослар ва манбалар
0 та иқтибос3 та фойдаланилган манба