[gmx-users] Gromacs installation with GPU support in Windows 7

[Aleksei Iupinov]

Hello Harry,

Thank you for the report. It seems to be a trivial error in the code,
indeed.
It was not caught by the Gromacs automated testing since we don't have
Windows + CUDA configuration in it.
I have filed a bug report https://redmine.gromacs.org/issues/2509 and this
will be fixed in Gromacs 2018.2.
Meanwhile you can easily fix it yourself.
The line 646 of your src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu looks like
    stat = cudaStreamQuery(stream);
and you only have to remove the unused (and undeclared) "stat = " variable,
turning the line into:
    cudaStreamQuery(stream);
Please don't hesitate to report if there are any more errors :-)

Cheers,
Aleksei

On Tue, May 22, 2018 at 3:26 AM, Jia Hong <jiahong96 at hotmail.com> wrote:

> Aim: Install Gromacs with GPU support in windows 7
>
>
> Problem: Build step failed in Visual Studio 14 2015, using CMake 3.11 GUI
> in Windows
>
>
> Identified "issues":
>
>   1.  First off, NVIDIA named their default CUDA installation directory in
> a space separated directory. This caused much grief when CMake complains
> that "Check for working NVCC/C compiler combination - broken" and "CUDA
> compiler does not seem to be functional".
>      *   The solution was to surround the path with quotes in
> CUDA_TOOLKIT_ROOT_DIR
>   2.  Visual Studio fails to compile libgromacs (VS complains that it
> could not find ../../lib/gromacs.lib
>
>
> With regards to (2.), CMake completed the generation of VS build files
> without errors and I tried building it using VS 14 2015 (as specified in my
> CMake generation tool). The steps I took:
>
>   1.  set the build type to Release
>   2.  click build all
>
>
> I also tried compiling Gromacs with the exact same steps, but without GPU
> support, and it went without a hitch.
>
>
> I therefore suspect that it might be that "path issue" I faced earlier
> (1.), so I tried identifying the first error in VS build and it lead me to
> src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda.cu.
>
>
> I copied the commands as-is within the makefile and tried to compile it in
> VS developer command prompt myself.
>
>
> The error I got was:
>
> C:/tools/GROMACS/gromacs-2018.1/src/gromacs/mdlib/nbnxn_cuda/nvnxn_cuda.cu(646):
> error: expression must be a modifiable lvalue.
>
>
>
> My suspicion is that:
>
>   1.  The error "might" be because of a path problem ? (like before)
>   2.  nvnxn_cuda.cu at line 646 has a syntax error. (maybe)
>
>
> Any help would be greatly appreciated.
>
>
> Regards,
>
> Harry.
>
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