[gmx-developers] Re: GROMACS 4.6 pre-release: new algorithms, parallelization schemes, & GPU acceleration

Szilárd Páll szilard.pall at cbr.su.se
Tue Mar 6 14:25:15 CET 2012


Thanks for the feedback.

I'll work on getting the code build without hiccups on Windows an will
get back to you when the fixes will get in the repository.

> On the cuda side - this seem to compile and link fine so far
> (I had to patch one cmake-1.8.7 FindCUDA macro), but there are
> some warnings I don't understand. The generated cl options
> include -fPIC which doesn't seem to belong to Windows. Maybe
> this comes from cmake itself, dunno.

What was the issue with the FindCUDA script? The -fPIC is indeed an
oversight, it should be added to the flags conditionally.

> The "default build" for Win64 seems to be "static libs"
> and huge binaries. OK, they work fine.

I can't comment on that, I've don't have much experience with Windows
development, but I'll check it out.


> But I can't find out how to get mdrun to select a gpu.
> Thanks & regards
> M.
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