Automatic Differentiation of a Parallel Molecular Dynamics Application
نویسندگان
چکیده
The ADIC and ADIFOR automatic diierentiation tools have proven useful for obtaining the derivatives needed in many scientiic applications written in Fortran 77 or ANSI C. But many new scientiic programs are written for or ported to parallel platforms to achieve maximal performance. We provide an overview of our approach to the complex task of applying automatic diierentiation techniques to parallel programming environments, especially as applied to a parallel molecular dynamics application written in C++ with PVM message passing.
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