Hierarchical Petascale Simulation Framework For Stress Corrosion Cracking
A number of major accomplishments resulted from the project. These include: • Data Structures, Algorithms, and Numerical Methods for Reactive Molecular Dynamics. We have developed a range of novel data structures, algorithms, and solvers (amortized ILU, Spike) for use with ReaxFF and charge equilibration. • Parallel Formulations of ReactiveMD (Purdue ReactiveMolecular Dynamics Package, PuReMD, PuReMD-GPU, and PG-PuReMD) for Messaging, GPU, and GPU Cluster Platforms. We have developed efficient serial, parallel (MPI), GPU (Cuda), and GPU Cluster (MPI/Cuda) implementations. Our implementations have been demonstrated to be significantly better than the state of the art, both in terms of performance and scalability. • Comprehensive Validation in the Context of Diverse Applications. We have demonstrated the use of our software in diverse systems, including silica-water, silicon-germanium nanorods, and as part of other projects, extended it to applications ranging from explosives (RDX) to lipid bilayers (biomembranes under oxidative stress). • Open Source Software Packages for Reactive Molecular Dynamics. All versions of our soft- ware have been released over the public domain. There are over 100 major research groups worldwide using our software. • Implementation into the Department of Energy LAMMPS Software Package. We have also integrated our software into the Department of Energy LAMMPS software package.
- Research Organization:
- Purdue Univ., West Lafayette, IN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FC02-06ER25789
- OSTI ID:
- 1111099
- Report Number(s):
- DE-FC02-06ER25789; 101847
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quantum Monte Carlo Endstation for Petascale Computing
GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations