[gmx-users] Gromacs 5.1 build for windows 8. Cygwin compatibility with CUDA/GPU acceleration.

[Mark Abraham]

Hi,

On Fri, Jun 24, 2016 at 3:16 PM <timothy.dubbs at louisville.edu> wrote:

> I have spend the past week trying to figure out how to compile GROMACS for
> windows. I spend a lot of time on the web and everyone pointed to the use
> of cygwin for building in windows.
>

Unless you can find "CUDA supports cygwin" on the internet, then you're
starting something that can't succeed.

I was pursuing the email list and found a thread which brought up my issue
> with enabling GPU acceleration. The thread name was Re: cygwin_mpi_gmx
> installation April 2013.  Anyway, the thread mentions that there are some
> issues of compatibility with CUDA and Cygwin but the wasn't any clear
> conclusions made.  My question is that since this thread was posted has a
> solution to the issue been determined.


I can't tell, since you didn't share a link, but probably it's never
worked. Use the CUDA-supported compiler on Windows, ie MSVC.

Mark


> Bellow I will post my procedure.
>
>
> 1.       cmake /cygdrive/c/gromacs-5.1.1 -DREGRESSIONTEST_DOWNLOAD=ON
> -DGMX_GPU=OFF -DGMX_SIMD=SSE2
> 2.       make -jg
> 3.       make check
> 1.  Mmake install
> 2.  ssource /usr/local/gromacs/bin/GMXRC
> cd /cygdrive/c/gromacs-5.1.1/build/tests/regressiontests-5.1.1
> ./gmxtest.pl all
>   Mkdir mdrun_build
> cmake /cygdrive/c/gromacs-5.1.1 -DGMX_GPU=ON -DGMX_BUILD_MDRUN_ONLY=ON
> -DGMX_SIMD=SSE2
> -DCUDA_TOOLKIT_ROOT_DIR=/cygdrive/c/NVIDIA_GPU_Computing_Toolkit/CUDA/v7.5/bin/nvcc
>
> HERE is the first few output lines
>
> -- The C compiler identification is GNU 4.9.3
> -- The CXX compiler identification is GNU 4.9.3
> -- Check for working C compiler: /usr/bin/cc
> -- Check for working C compiler: /usr/bin/cc -- works
> -- Detecting C compiler ABI info
> -- Detecting C compiler ABI info - done
> -- Detecting C compile features
> -- Detecting C compile features - done
> -- Check for working CXX compiler: /usr/bin/c++.exe
> -- Check for working CXX compiler: /usr/bin/c++.exe -- works
> -- Detecting CXX compiler ABI info
> -- Detecting CXX compiler ABI info - done
> -- Detecting CXX compile features
> -- Detecting CXX compile features - done
> -- Looking for NVIDIA GPUs present in the system
> -- Could not detect NVIDIA GPUs
> -- Could NOT find CUDA (missing:  CUDA_CUDART_LIBRARY) (found suitable
> version "7.5", minimum required is "4.0")
> -- Could NOT find NVML (missing:  NVML_LIBRARY NVML_INCLUDE_DIR)
>
> Thanks in advance,
>
>
>
>
> Timothy Dubbs
> email: tmdubb01 at cardmail.louisville.edu
> phone:(502)-852-0500
> University of Louisville
> Chemical Engineering- Graduate Research Assistant
> "Great works are performed not by strength but by perseverance" -Sam
> Johnson
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