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GTC ON-DEMAND

Life & Material Science
Presentation
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Beyond Pair Potential: A CUDA Implementation of REBO Potential
Abstract:
Classical molecular dynamics is a very important method in computational physics, chemistry and biology. It is also very computationally demanding. That is why it was among the first scientific methods to be ported to run on the GPUs. However, only some types of potentials used in MD, namely pair potentials, were ported. Other types, like REBO many body potential, very important to simulate systems of C and H, are still computed on the CPU. The reason for this lies in a huge complexity of many body potentials, as well as in a lack of an efficient communication scheme between threads that would resolve race conditions without atomic operations. This work shows a method of overcoming these difficulties in the CUDA implementation of 2nd generation REBO potential and achieved speedup.
 
Topics:
Life & Material Science, Developer - Algorithms, Computational Physics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2015
Session ID:
S5358
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