_____  _____  _____ __  __ ____                _______            
 |  __ \|_   _|/ ____|  \/  |  _ \              |__   __|           
 | |__) | | | | (___ | \  / | |_) | __ _ _ __ _   _| |_ __ ___  ___ 
 |  _  /  | |  \___ \| |\/| |  _ < / _` | '__| | | | | '__/ _ \/ _ \
 | | \ \ _| |_ ____) | |  | | |_) | (_| | |  | |_| | | | |  __/  __/
 |_|  \_\_____|_____/|_|  |_|____/ \__,_|_|   \__, |_|_|  \___|\___|
                                               __/ |                
                                              |___/                 

RISMBaryTree

A work-in-progress library for GPU computation of N-body interactions for RISM long-range kernels, using barycentric Lagrange polynomial interpolation treecodes. This code employs CUDA for its GPU implementation. For the MPI+OpenACC version of general purpose BaryTree, see this repository.

Authors:

• Leighton W. Wilson
• Nathan J. Vaughn
• Erick Aitchison
• Tyler Luchko
• Ray Luo

Building

This project uses CMake to manage and configure its build system. In principle, building this project is as simple as executing the following from the top level directory of BaryTree:

mkdir build; cd build; export CC=<C compiler> export CUDACXX=<CUDA compiler>; cmake ..; make

You may also need to specify CMAKE_CUDA_FLAGS when you configure with cmake. For example: cmake .. -DCMAKE_CUDA_FLAGS="-gencode arch=compute_75,code=sm_75". For more information on building and installing, see INSTALL.md in this directory.

References

Please refer to the following references for more background:

• N. Vaughn, L. Wilson, and R. Krasny, A GPU-accelerated barycentric Lagrange treecode, submitted to Proc. 21st IEEE Int. Workshop Parallel Distrib. Sci. Eng. Comput. (PDSEC 2020) (2020).

• R. Krasny and L. Wang, A treecode based on barycentric Hermite interpolation for electrostatic particle interactions, Comput. Math. Biophys. 7 (2019), 73-84.

• H. A. Boateng and R. Krasny, Comparison of treecodes for computing electrostatic potentials in charged particle systems with disjoint targets and sources, J. Comput. Chem. 34 (2013), 2159-2167.

• J.-P. Berrut and L. N. Trefethen, Barycentric Lagrange interpolation, SIAM Rev. 46 (2004), 501-517.

• Z.-H. Duan and R. Krasny, An adaptive treecode for computing nonbonded potential energy in classical molecular systems, J. Comput. Chem. 22 (2001), 184–195.

License

Copyright © 2019-2022, The Regents of the University of Michigan. Released under the MIT License.