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Introduction
This repository contains the development version of the Purdue Reactive Molecular Dynamics (PuReMD) project.
Build Instructions
Developer
To build, the following versions of software are required:
- git
- Autoconf v2.69+
- Automake v1.15+
- OpenMP v4.0+ compliant compiler (OpenMP versions only)
- MPI v2+ compliant library (MPI versions only)
- CUDA v6.0+ (CUDA versions only)
Instructions:
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:
make dist
User
# Download release tarball
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.
./configure --enable-openmp=no --enable-mpi-gpu=yes
References
Shared Memory:
Distributed Memory: