期刊
MOLECULAR PHYSICS
卷 112, 期 5-6, 页码 844-852出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.874599
关键词
graphics processing units; singles doubles coupled cluster; density fitting
资金
- US National Science Foundation [ACI-1147843]
- National Science Foundation CRIF Award [CHE-0946869]
- National Science Foundation American Competitiveness in Chemistry Postdoctoral Fellowship [CHE-1137288]
- Center for Nanophase Materials Sciences
- Oak Ridge National Laboratory by the Scientific User Facilities Division, U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
- UT-Battelle, LLC
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1137288] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1147843] Funding Source: National Science Foundation
We adapt an algorithm for singles and doubles coupled cluster (CCSD) that uses density fitting or Cholesky decomposition (CD) in the construction and contraction of all electron repulsion integrals (ERIs) for use on heterogeneous compute nodes consisting of a multicore central processing unit (CPU) and at least one graphics processing unit (GPU). The use of approximate three-index ERIs ameliorates two of the major difficulties in designing scientific algorithms for GPUs: (1) the extremely limited global memory on the devices and (2) the overhead associated with data motion across the bus. For the benzene trimer described by an aug-cc-pVDZ basis set, the use of a single NVIDIA Tesla C2070 (Fermi) GPU accelerates a CD-CCSD computation by a factor of 2.1, relative to the multicore CPU-only algorithm that uses six highly efficient Intel Core i7-3930K CPU cores. The use of two Fermi GPUs provides an acceleration of 2.89, which is comparable to that observed when using a single NVIDIA Kepler K20c GPU (2.73).
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