[gmx-users] Status of GROMACS native Windows Builds

[Wahab Mirco]

Hi Mark,

thanks for your reply.

On 10.01.2019 12:02, Mark Abraham wrote:
>> -- Check for working NVCC/C compiler combination - broken
>>> CMake Error at cmake/gmxManageNvccConfig.cmake:185 (message):
>>>     CUDA compiler does not seem to be functional.
>>> Call Stack (most recent call first):
>>>     cmake/gmxManageGPU.cmake:204 (include)
>>>     CMakeLists.txt:590 (gmx_gpu_setup)
>>>
>>
> This check isn't functional on Windows, but nvcc might be. Please try
> setting cmake -DGMX_NVCC_WORKS=1 for now, and see how you go. I have
> proposed a fix for 2019.1 that will stop trying to make this check.
> 

This option works for cmake, leading to the compilation error (similar
error as with OpenCL) with VC's std::max (<algorithm>):

7>Building NVCC (Device) object 
src/gromacs/CMakeFiles/libgromacs.dir/ewald/Release/libgromacs_generated_pme-gpu-internal.cpp.obj
7>pme-gpu-internal.cpp
7>D:/LibSrc/Gromacs2019/gromacs-2019/src/gromacs/ewald/pme-gpu-internal.cpp(1135): 
error : no instance of overloaded function "std::max" matches the 
argument list
7>            argument types are: (unsigned long long, unsigned long)
7>

So, GROMACS 2019 + CUDA on Windows appears close! Maybe I can
look into the sources on the weekend if I got some spare time.

Thanks & regards

M.