khavernathy / md_gpu

A GPU CUDA code for molecular dynamics

A video demonstrating GPU MD using this code can be found here: https://www.youtube.com/watch?v=IPQzY34eCt4

This is a GPU MD code made for a graduate course project. My ongoing and more awesome Monte Carlo/Molecular Dynamics code can be found here: https://github.com/khavernathy/mcmd Douglas Franz and Alfredo Peguero 2016.

To download, use:

git clone https://github.com/khavernathy/md_gpu

=========== CPU =======================

To compile (so far):

g++ FM3.1.cpp -lm -o t -I. -std=c++11

To run:

./t

========== GPU ========================

To compile (on a CUDA host):

module load apps/cuda/7.5 // or whatever CUDA module you have/need

deviceQuery (optional, to get device information)

Access v_final folder for the complete program.

nvcc md_gpu.cu -o executable // to recompile. An already compiled executable "go" is included.

To run:

./executable [filename] [N particles, int] [box x, double] [box y, double] [box z, double] [block size, int]

e.g.

./go water_500.dat 1527 30 30 30 256 // The box dimensions are irrelevant (for now). Will be used later for PBC.