15-418 final project: molecular dynamics simulation.
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README.md

Molecular Dynamics

General

My final project from 15-418, Parallel Computer Architecture and Programming, at CMU.

For more, see http://www.alexcappiello.com/projects/15418/.

I can only guarantee it will compile and run on linux with an NVIDIA OpenCL device because that's all I've tried it on. Minor changes need to be made to use with a CPU implementation of OpenCL.

Dependencies

  • OpenCL
  • OpenGL (mesa), freeglut3, and glew

Compiling and Running

$ make
$ ./md -?
Usage: ./md [options]
Program Options:
  -w  --width <INT>         Window Width               default=800
  -h  --height <INT>        Window Height              default=800
  -n  --nparticles <INT>    Number of particles        default=1024
  -b  --bbox <FLOAT>        Size of bounding box (+-)  default=50.000000
  -g  --group-size <INT>    Size of the local group    default=32
  -t  --dt <FLOAT>          Time step                  default=1.000000e-15
  -k  --force-kernel <STR>  Force kernel to use        default=force_naive
  -?  --help                This message

Credits

The following was an extremely helpful starting point for this project: http://enja.org/2010/08/27/adventures-in-opencl-part-2-particles-with-opengl/.