[gmx-users] Compiling GROMACS w CUDA 5.0 problem

[Jernej Zidar]

Hi,
  I want to compile GROMACS to support CUDA.

  First I do a cmake:
CMAKE_PREFIX_PATH=/scratch/ihpc/ihpczidj/local/bin/:/usr/local/CUDA/5.0/
cmake ../gromacs-4.6 -DGMX_GPU=ON -DGMX_MPI=ON -DGMX_THREAD_MPI=OFF
-DGMX_OPENMP=ON -DBUILD_SHARED_LIBS=OFF
-DCMAKE_INSTALL_PREFIX=/scratch/ihpc/ihpczidj/local/gromacs-4.6-ompi-cuda
-DCMAKE_CXX_COMPILER=/scratch/ihpc/ihpczidj/local/bin/mpicxx
-DCMAKE_C_COMPILER=/scratch/ihpc/ihpczidj/local/bin/mpicc
-DGMX_BUILD_OWN_FFTW=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/CUDA/5.0/

  Then I do a 'make' which completes without a problem. The problem is
that when I issue a 'make install' the whole compilation process
starts again and fails stating:
-- The GROMACS-managed build of FFTW 3 will configure with the
following optimizations: --enable-sse2
-- Configuring done
You have changed variables that require your cache to be deleted.
Configure will be re-run and you may have to reset some variables.
The following variables have changed:
CMAKE_C_COMPILER= /home1/ihpc/ihpczidj/scratch/local/bin/mpicc
CMAKE_CXX_COMPILER= /home1/ihpc/ihpczidj/scratch/local/bin/mpicxx

  Between the 'cmake', 'make' and 'make install' steps I made no
changes to neither of the variables.

  The error is unrelated to the use of Open MPI as I get the same
error when if I compile using threads.

  I'm using GCC 4.6.3 and CUDA 5.0.

  Any advice?

Thanks,
Jernej