Experiences Porting a Molecular Dynamics Code to GPUs on a Cray XK7

Donald K. Berry, Joseph Schuchart, Robert Henschel
Indiana University, Bloomington, IN, USA
A New Vintage of Computing (CUG2013), 2013


   title={Experiences Porting a Molecular Dynamics Code to GPUs on a Cray XK7},

   author={Berry, Donald K. and Schuchart, Joseph and Henschel, Robert},



Download Download (PDF)   View View   Source Source   



GPU computing has rapidly gained popularity as a way to achieve higher performance of many scientific applications. In this paper we report on the experience of porting a hybrid MPI+OpenMP molecular dynamics code to a GPU enabled CrayXK7 to make a hybrid MPI+GPU code. The target machine, Indiana University’s Big Red II, consists of a mix of nodes equipped with two 16-core Abu Dhabi X86-64 processors, and nodes equipped with one AMD Interlagos X86-64 processor and one Nvidia Kepler K20 GPU board. The code, IUMD, is a Fortran program developed at Indiana University for modeling matter in compact stellar objects (white dwarf stars, neutron stars and supernovas). We compare experiences using CUDA and OpenACC.
No votes yet.
Please wait...

* * *

* * *

HGPU group © 2010-2021 hgpu.org

All rights belong to the respective authors

Contact us: