Update and constraints can run on a (single) GPU
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-For standard constant-NVT runs (see the user guide for more details),
+For standard simulations (see the user guide for more details),
update and constraints can be offloaded to a GPU with CUDA. Thus all compute
intensive parts of a simulation can be offloaded, which provides
better performance when using a fast GPU combined with a slow CPU.
Defaults to "auto," which currently always uses the CPU.
Setting "gpu" requires that a compatible CUDA GPU is available.
Update and constraints on a GPU is currently not supported
- with pressure coupling, free-energy, domain decomposition, virtual sites,
+ with free-energy, domain decomposition, virtual sites,
Ewald surface correction, replica exchange, the pull code,
orientation restraints and computational electrophysiology.