[gmx-users] Installation problem on CRAY XC40----Gromacs-5.0.4

[Satyabrata Das]

Dear All,
I am trying to install Gromacs-5.0.4 on cray XC40 by using following
combinations:

(cmake-3.2.1 is compiled by myself, OS is Suse Linux X86_64)

Combination 1: INTEL 15.0/13.0 , MKL / FFTW and MPI (Cray-MPICH-7.0.5)

set FLAGS="-dynamic -O3 -funroll-loops"

cmake .. -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DGMX_MPI=on
-DGMX_OPENMP=on -DGMX_GPU=off
-DCMAKE_INSTALL_PREFIX=/gromacs-5.0.4/intel-mkl-mpi -DGMX_FFT_LIBRARY=mkl
-DGMX_DOUBLE=off -DGMX_BUILD_UNITTESTS=ON -DGMX_X11=off
-DCMAKE_C_FLAGS="$FLAGS" -DCMAKE_CXX_FLAGS="$FLAGS"
-DCMAKE_PREFIX_PATH=/opt/cray/mpt/7.0.5/gni/mpich2-intel/140/lib:/opt/cray/mpt/7.0.5/gni/mpich2-intel/140/include:/opt/cray/mpt/7.0.5/gni/bin

It is showing the following error:

-- MPI is not compatible with thread-MPI. Disabling thread-MPI.
-- Could NOT find MPI_C (missing:  MPI_C_LIBRARIES MPI_C_INCLUDE_PATH)
-- Could NOT find MPI_CXX (missing:  MPI_CXX_LIBRARIES
MPI_CXX_INCLUDE_PATH)
CMake Error at cmake/gmxManageMPI.cmake:150 (message):
  MPI support requested, but no MPI compiler found.  Either set the
  C-compiler (CMAKE_C_COMPILER) to the MPI compiler (often called mpicc), or
  set the variables reported missing for MPI_C above.
Call Stack (most recent call first):
  CMakeLists.txt:464 (include)


-- Configuring incomplete, errors occurred!

Combination 2: INTEL 15.0/13.0, MKL / FFTW and MPI (Cray-MPICH-7.0.5),
CUDA(cudatoolkit/5.5.22)

It is showing the following error:
[  0%] Building NVCC (Device) object
src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/cuda_tools_generated_pmalloc_cuda.cu.o
In file included from
/opt/nvidia/cudatoolkit/5.5.22-1.0502.7944.3.1/include/cuda_runtime.h(59),
                 from
/home/proj/14/physatya/c40/gromacs-5.0.4/src/gromacs/gmxlib/cuda_tools/
pmalloc_cuda.cu(0):
/opt/nvidia/cudatoolkit/5.5.22-1.0502.7944.3.1/include/host_config.h(72):
error: #error directive: -- unsupported ICC configuration! Only ICC 12.1 on
Linux x86_64 is supported!
  #error -- unsupported ICC configuration! Only ICC 12.1 on Linux x86_64 is
supported!
   ^

CMake Error at cuda_tools_generated_pmalloc_cuda.cu.o.cmake:206 (message):
  Error generating

/home/proj/14/physatya/c40/gromacs-5.0.4/build1/src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir//./cuda_tools_generated_pmalloc_cuda.cu.o


make[2]: ***
[src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/cuda_tools_generated_pmalloc_cuda.cu.o]
Error 1
make[1]: *** [src/gromacs/gmxlib/cuda_tools/CMakeFiles/cuda_tools.dir/all]
Error 2
make: *** [all] Error 2


I have tried with GNU PrgEnv also, but unable to install. Kindly help.

With best regards,

Satyabrata Das