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  • Mail Code: 5080

All Publications

  • Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures. Journal of chemical theory and computation Fales, B. S., Curtis, E. R., Johnson, K. G., Lahana, D., Seritan, S., Wang, Y., Weir, H., Martinez, T. J., Hohenstein, E. G. 2020

    Abstract

    We develop a new implementation of coupled-cluster singles and doubles (CCSD) optimized for the most recent graphical processing unit (GPU) hardware. We find that a single node with 8 NVIDIA V100 GPUs is capable of performing CCSD computations on roughly 100 atoms and 1300 basis functions in less than 1 day. Comparisons against massively parallel implementations of CCSD suggest that more than 64 CPU-based nodes (each with 16 cores) are required to match this performance.

    View details for DOI 10.1021/acs.jctc.0c00336

    View details for PubMedID 32567305