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GTC ON-DEMAND

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Abstract:
Learn about algorithm design, implementation, and optimization techniques to accelerate large-scale, phase-field molecular dynamics simulations on a GPU platform. Numerical simulations of phase-field equations are conventionally performed by stencil computation with a very small time-step size and low efficiency. We'll describe how we designed an efficient, GPU friendly algorithm that combines a large step-size exponential time integrator with domain decomposition and localization of matrix exponentials. By using this algorithm with optimization techniques on a single GPU and multiple GPU platforms, we achieved a 50X increase in simulation speed over the conventional stencil computing approach. We'll also discuss GPU-Accelerated molecular dynamics simulation, with a focus on parallel strategies of atomic partition and spatial partition. We demonstrated efficiency on dissipative particle dynamics and free-energy calculations on GPU devices for hundreds of millions of particles.
Learn about algorithm design, implementation, and optimization techniques to accelerate large-scale, phase-field molecular dynamics simulations on a GPU platform. Numerical simulations of phase-field equations are conventionally performed by stencil computation with a very small time-step size and low efficiency. We'll describe how we designed an efficient, GPU friendly algorithm that combines a large step-size exponential time integrator with domain decomposition and localization of matrix exponentials. By using this algorithm with optimization techniques on a single GPU and multiple GPU platforms, we achieved a 50X increase in simulation speed over the conventional stencil computing approach. We'll also discuss GPU-Accelerated molecular dynamics simulation, with a focus on parallel strategies of atomic partition and spatial partition. We demonstrated efficiency on dissipative particle dynamics and free-energy calculations on GPU devices for hundreds of millions of particles.  Back
 
Topics:
HPC and Supercomputing, Computational Physics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2019
Session ID:
S9851
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