PuReMD is our implementation of reactive molecular dynamics using ReaxFF force field. PuReMD and its incorporation in LAMMPS (Reax/C) is used by large number of research groups worldwide for simulating diverse systems ranging from biomembranes to explosives (RDX) at atomistic level of detail.

In this webpage four version of PuReMD namely sPuReMD (single core), PuReMD (multicore), PuReMD-GPU (single GPU) and PG-PuReMD (multi-GPU) are available under GPL licensing terms and conditions.

The PuReMD Team

Ananth Grama

Professor Grama's research interests span the areas of parallel and distributed computing architectures, algorithms, and applications. His work on distributed infrastructure deals with development of software support for dynamic clustered and multiclustered environments. More recent work has focused on resource location and allocation mechanisms in peer-to-peer networks. His research on applications has focused on particle dynamics methods, their applications to dense linear system solvers, and fast algorithms for data compression and analysis.

Professor Grama has authored several papers and co-authored a text book Introduction to Parallel Computing: Design and Analysis of Algorithms with Vipin Kumar, Anshul Gupta, and George Karypis. He is a member of American Association for Advancement of Sciences and Sigma Xi.

He can reached at the following email address - ayg@cs.purdue.edu

Hasan Metin Aktulga

Mr. Aktulga is a native of Turkey. He received B.S. degree from Bilkent University (2004), M.S. and Ph.D. degrees from Purdue University (2009 and 2010), all in Computer Science. He is currently a postdoctoral research fellow with the Scientific Computing Group at the Lawrence Berkeley National Laboratory.

Mr. Aktulga's research focus is in the area of parallel computing, with emphases on high performance computing, data-intensive computing and scientific computing. He is interested in the design and development of parallel algorithms, numerical methods and software systems that can harness the full potential of state-of-the-art computing platforms to address challenging problems in large scale data-intensive scientific applications. Mr. Aktulga's work has been published in prestigious conferences and journals. His Ph.D. work on parallel reactive molecular dynamic simulations has been recognized by ScienceDirect among the Top 10 articles published in the Parallel Computing Journal in 2012 and among Top 25 in 2013, and has consistently been among the 10 most downloaded articles in Nanoscience and Nanotechnology Commons in 2012 and 2013. Two of his conference publications have been nominated for best paper awards, in HPCS 2011 and SC 2013 conferences. He has been serving as a program committee member and reviewer for several conferences in his field.

Sudhir Kylasa

Mr. Kylasa is currently a PhD student at Purdue University with the Electrical and Computer Engineering department. Mr. Kylasa research interests include distributed and parallel computing, machine learning, embedded systems and programming. One of his recent projects is developing the single-GPU and multi-GPU implementations of Purdue Reactive Molecular Dynamics (PuReMD) package. PuReMD is now a publicly available software package and has been well know in the scientific community for the past couple of years.

Significant Contributions

Dr. Adri van Duin provided extensive feedback in developing the PuReMD software package and also helped in validation the PuReMD-GPU version. Dr. Sagar Pandit and Joseph Fogarty from University of South Florida played a significant role in the development of this software package.

Related Publications:

  1. Hasan Metin Aktulga, Sagar A. Pandit, Adri C. T. Van Duin, and Ananth Y. Grama: Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

  2. Hasan Metin Aktulga, Joseph C. Fogarty, Sagar A Pandit, and Ananth Y. Grama: Parallel Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

  3. Sudhir B. Kylasa, Hasan M. Aktulga, and Ananth Y. Grama: PuReMD-GPU: A reactive molecular dynamics simulation package for GPUs. Journal of Computational Physics (2014), http://dx.doi.org/10.1016/j.jcp.2014.04.035

  4. Sudhir B. Kylasa, Hasan M. Aktulga, and Ananth Y. Grama: PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package. In Submission (IEEE Transactions on Parallel and Distributed Systems)