Sudhir B. Kylasa

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We present an efficient and highly accurate GP-GPU implementation of our community code, PuReMD, for reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS (Reax/C) is used by a large number of research groups worldwide for simulating diverse systems ranging from bio-membranes to explosives (RDX) at(More)
We present a parallel implementation of the ReaxFF force field on massively parallel heterogeneous architectures, called PuReMD-Hybrid. PuReMD, on which this work is based, along with its integration into LAMMPS, is currently used by a large number of research groups worldwide. Accelerating this important community codebase that implements a complex(More)
Location Based Social Networks (LBSNs) integrate location-based facilities with social connectivity for delivering a variety of services, enhancing user experience, emergency/disaster management, and streamlining business processes. A number of recent research efforts have studied relationships between geolocation and social connectivity, social(More)
—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, PG-PuReMD achieves over 350x speedup compared to a single CPU implementation on a cluster of 36 state of the art GPUs. This is a significant(More)
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