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Feature #2887

Updated by Artem Zhmurov 2 months ago

The initial implementation works independently from other parts of the code, which require a temporary infrastructure to hide CUDA-specific types from CPU compiler, manage coordinates, velocities and forces, handle periodic boundary conditions. It is enabled by setting environmental variable "GMX_INTEGRATE_GPU".

TODO:

* -Initial implementation as a stand-alone class.-
* Make sure that all not supported cases exit with error.
* -Temperature control.- Temperature control.
* Pressure control.

Tests:
* -Tests against the exact solution of constant force case.-
* -Unify Unify tests with the CPU version.- version.

Current version: https://gerrit.gromacs.org/#/c/9272/

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