This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.
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Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics
This work presents modern implementations of relevant molecular dynamics algorithms using ls1 mardyn, a simulation program for engineering applications. The text focuses strictly on HPC-related aspects, covering implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of current platforms. The work describes distributed and shared-memory parallelization on these platforms, including load balancing, with a particular focus on the efficient implementation of the compute kernels. The text also discusses the software-architecture of the resulting code.
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Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics
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Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics
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Product Details
ISBN-13: | 9783319171487 |
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Publisher: | Springer-Verlag New York, LLC |
Publication date: | 03/30/2015 |
Series: | SpringerBriefs in Computer Science |
Sold by: | Barnes & Noble |
Format: | eBook |
Pages: | 76 |
File size: | 2 MB |
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