diff --git a/README.md b/README.md index abdadbab72c5d297de9a8559471a036ee229c001..0f543664168893c8eed79fdfd497dfa12a9dc64f 100644 --- a/README.md +++ b/README.md @@ -1,11 +1,56 @@ -## Introduction +[Introduction](https://gitlab.msu.edu/SParTA/PuReMD#introduction) | +[Documentation](https://gitlab.msu.edu/SParTA/PuReMD/doc) | +[Wiki](https://gitlab.msu.edu/SParTA/PuReMD/wikis/home) -Files from the [Purdue Reactive Molecular Dynamics](https://www.cs.purdue.edu/puremd) (PuReMD) project. +# Introduction -## Relevant Papers +This repository contains the development version of the +[Purdue Reactive Molecular Dynamics](https://www.cs.purdue.edu/puremd) (PuReMD) project. -Roughly by target platform +# Build Instructions + +## Developer + +```bash + git clone https://gitlab.msu.edu/SParTA/PuReMD.git + cd PuReMD + git submodule init + git submodule update + autoreconf -ivf + ./configure + make +``` + +To build tarball releases after configuring a specific build target, run the following: + +```bash + make dist +``` + +## User + +```bash + tar -xvf puremd-1.0.tar.gz + cd puremd-1.0 + ./configure + make +``` + +By default, the shared memory version with OpenMP support will be built. For other build targets, +run ./configure --help and consult the documentation. An example of building the MPI+CUDA version +is given below. + +```bash + ./configure --enable-openmp=no --enable-mpi-gpu=yes +``` + +# References + +Shared Memory: - [Serial](https://www.cs.purdue.edu/puremd/docs/80859.pdf) -- [MPI (message passing interface)](https://www.cs.purdue.edu/puremd/docs/Parallel-Reactive-Molecular-Dynamics.pdf) - [CUDA (single GPU)](http://dx.doi.org/10.1016/j.jcp.2014.04.035) +- [Charge Method Optimizations with OpenMP](https://doi.org/10.1109/ScalA.2016.006) + +Distributed Memory: +- [MPI (message passing interface)](https://www.cs.purdue.edu/puremd/docs/Parallel-Reactive-Molecular-Dynamics.pdf) - [CUDA+MPI (multi-GPU)](https://www.cs.purdue.edu/puremd/docs/pgpuremd.pdf)