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

[timothy.dubbs at louisville.edu]

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.
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. 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