Density-fitted singles and doubles coupled cluster on graphics processing units

Abstract

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).

Keywords:

• graphics processing units
• singles doubles coupled cluster
• density fitting

Additional information

Funding

C.D. Sherrill acknowledges support from the US National Science Foundation [grant number ACI-1147843]. The computer resources of the Center for Computational Molecular Science and Technology are funded through a National Science Foundation CRIF Award [grant number CHE-0946869]. A.E. DePrince acknowledges support from the National Science Foundation American Competitiveness in Chemistry Postdoctoral Fellowship [grant number CHE-1137288]. B.G. Sumpter acknowledges support by the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, U.S. Department of Energy. Some of the research used resources of the Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy [contract no. DE-AC05-00OR22725] with UT-Battelle, LLC.