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[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)
This repository contains the development version of the
[Purdue Reactive Molecular Dynamics](https://www.cs.purdue.edu/puremd) (PuReMD) project.
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# 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)
- [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)