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Mark Abraham mabraham

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\title{GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers}
mabraham / integratorsketch.cpp
Created Dec 20, 2015
Sketch of new GROMACS integrator formalism
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/* This code sketches a State object, some example integrator objects
* that own a State (and other pieces of machinery), and use those to
* implement a wide variety of simulation algorithms where each
* conforms to the IIntegrator interface. There's copious details
* missing, multiple TODOs noted, some notes about optimization
* opportunities, and ways we will later implement stuff with task
* parallelism. I haven't tried to implement Michael's collectives and
* elements model, but we can reconsider that if we identify something
* here that we don't like.
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