Supercomputing for Molecular Dynamics Simulations: Handling by Alexander Heinecke,Wolfgang Eckhardt,Martin

By Alexander Heinecke,Wolfgang Eckhardt,Martin Horsch,Hans-Joachim Bungartz

This paintings offers smooth implementations of suitable molecular dynamics algorithms utilizing ls1 mardyn, a simulation software for engineering functions. The textual content focuses strictly on HPC-related features, masking implementation on HPC architectures, taking Intel Xeon and Intel Xeon Phi clusters as representatives of present systems. The paintings describes allotted and shared-memory parallelization on those structures, together with load balancing, with a specific concentrate on the effective implementation of the compute kernels. The textual content additionally discusses the software-architecture of the ensuing code.

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