[gmx-users] gromacs on GPU

[Shaohao Chen]

Hi, Szilárd,

Thank you for your reply.

I tried solution i) and still got the same errors. I will try to do 
solution ii)

Where can I get sample input files that result in obtain better 
performance on GPU than on CPU?

Best,
Shaohao


On 12/09/2014 03:05 PM, Szilárd Páll wrote:
> 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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