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

Jia Hong jiahong96 at hotmail.com
Tue May 22 03:26:32 CEST 2018

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.



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