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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:

• Serial
• CUDA (single GPU)
• Charge Method Optimizations with OpenMP

Distributed Memory:

• MPI (message passing interface)
• CUDA+MPI (multi-GPU)