DSEAmd is the implementation of Molecular Dynamics in DSEA.
The following tools are required to build dsea
- cmake 3.21 or newer
- C++ compiler with C++17 support
- CUDA version 12.0 or newer
- MPI library with MPI 2.0 support
Optional requirements are
- UCX sources and libraries version 1.17 or newer for multi rail data transfer between nodes
The makefile was used to build the code on the system used for benchmarking. Paths need to be adjusted for other systems.
To build dsea into a subdirectory build execute the following commands from this top level directory
cmake -B build/ -S .
cmake --build build/DSEA works in a ring of processes. When executing the program, care must be taken of the pinning of processes and te assignment of GPUs to processes. Within a node, processes communicate using MPI. Across nodes, the muli rail communication based on UCX can be used. The first and the last process in a node should use multi rail communication via UCX to increase scaling of performance.
Please cite this work as:
"M. Rose, S. Homes, L. Ramsperger, J. Gracia, C. Niethammer, and J. Vrabec. Cyclic Data Streaming on GPUs for Short Range Stencils Applied to Molecular Dynamics. HeteroPar 2025, accepted."