[gmx-users] gromacs on GPU

[Szilárd Páll]

Hi Shaohao,

This is caused by a boost bug that affects the nvcc CUDA compiler, for
details see: https://svn.boost.org/trac/boost/ticket/8048

Either of the following should work:

i) use this workaround:
appedn to src/external/boost/boost/config/compiler/nvcc.hpp
#if defined(BOOST_HAS_INT128) && defined(__CUDACC__)
#undef BOOST_HAS_INT128
#endif

ii) install boost from a fairly fresh git version (the bug was fixed
on Oct 10 for 1.57:
https://github.com/boostorg/config/commit/441311c950a40b9bea824016e9e43d7af5e3d4b0)

Cheers,
--
Szilárd


On Tue, Dec 9, 2014 at 5:50 PM, Shaohao Chen <shaohaochen at cct.lsu.edu> wrote:
> Dear users and developers,
>
> I have installed gromacs 4.6.7 with GPU enabled (with CUDA 6.5). I want to
> do some testing calculations to see the performance on GPU. Could someone
> provide some input files that are good for testing GPU performance?
>
> Has anyone successfully installed gromacs 5.0 with GPU enabled? I got errors
> from the self-included boost tool (see below). But these errors disappear if
> I installed CPU-only gromacs 5.0.
>
> =======================
> Error message:
> -----------------------------------
> ......
> ... gromacs-5.0/src/external/boost/boost/config/suffix.hpp(496): error:
> identifier "__int128" is undefined
> ... gromacs-5.0/src/external/boost/boost/config/suffix.hpp(497): error:
> expected a ";"
> ......
> ======================
>
> Thank you!
>
> Best,
> Shaohao
> --
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