PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package

Sudhir B Kylasa, Hasan Metin Aktulga, Ananth Grama
Elec. and Comp. Engg. Dept, Purdue University, West Lafayette, Indiana 47907
Purdue University, Computer Science Technical Reports Report 13-004, 2013


   title={PG-PuReMD: A Parallel-GPU Reactive Molecular Dynamics Package},

   author={Kylasa, Sudhir B and Aktulga, Hasan and Grama, Ananth},



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We present a parallel/GPU implementation of our open-source reactive molecular dynamics code, PG-PuReMD (Parallel GPU-Purdue Reactive Molecular Dynamics). Using a variety of innovative algorithms and optimizations, PGPuReMD achieves over 350x speedup compared to a single CPU implementation on a cluster of 36 state of the art GPUs. This is a significant development, since it enables simulations of over 0.5M atoms in under 0.5 seconds per time-step of simulation time. We report on various design choices and implementation details of PG-PuReMD in this paper. PuReMD, on which this code is based, along with its integration into LAMMPS, is currently used by over 100 research groups worldwide and is an important community resource. PG-PuReMD is currently being independently validated at a small number of institutions and is in limited release.
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