GPU Programming for Molecular Modeling Workshop - Urbana, Aug. 6-8, 2010
Resources
CUDA/OpenCL Example Source Codes
- Calling your own CUDA functions from Fortran
- Calling CUBLAS from Fortran
- CUDA version of direct Coulomb summation kernel
- OpenCL version of direct Coulomb summation kernel
- Standalone OpenCL versions of APBS multiple Debye-Huckel kernel
- Standalone CUDA version of APBS multiple Debye-Huckel kernel
- Standalone CUDA and OpenCL versions of VMD molecular orbital kernels
Reading materials:
Fast Molecular Electrostatics Algorithms on GPUs David J. Hardy, John E. Stone, Kirby L. Vandivort, David Gohara, Christopher Rodrigues, and Klaus Schulten. In, GPU Computing Gems, 2010. In press.
GPU-Accelerated Computation and Interactive Display of Molecular Orbitals John E. Stone, David J. Hardy, Jan Saam, Kirby L. Vandivort, and Klaus Schulten. In, GPU Computing Gems, 2010. In press.
Long time-scale simulations of in vivo diffusion using GPU hardware. Elijah Roberts, John E. Stone, Leonardo Sepulveda, Wen-mei W. Hwu, and Zaida Luthey-Schulten. In IPDPS '09: Proceedings of the 2009 IEEE International Symposium on Parallel & Distributed Processing, pp. 1-8, 2009