[gmx-users] Problem compiling on Bluegene/Q

[Jernej Zidar]

Hi guys,
  I am trying to compile Gromacs 2016 for a Bluegene/Q machine and I've
encountered a small error during the cmake/configure stage:

[ihpczidj at cumulus gromacs-build]$ rm -rf * && cmake ../gromacs-2016
-DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-bgclang-CXX -DGMX_MPI=ON
-DCMAKE_INSTALL_PREFIX=/home/ihpczidj/scratch/ -DGMX_BUILD_OWN_FFTW=ON
-DGMX_BUILD_MDRUN_ONLY=ON
-DCMAKE_C_COMPILER=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicc
-DCMAKE_CXX_COMPILER=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx

CMake Error at
/home/ihpczidj/scratch/cmake-2.8.10.2/share/cmake-2.8/Modules/CMakeDetermineSystem.cmake:95
(message):

  Could not find toolchain file: Platform/BlueGeneQ-static-bgclang-CXX

Call Stack (most recent call first):

  CMakeLists.txt:45 (project)



CMake Error: Error required internal CMake variable not set, cmake may be
not be built correctly.

Missing variable is:

CMAKE_C_COMPILER_ENV_VAR

CMake Error: Could not find cmake module
file:/home/ihpczidj/scratch/gromacs-build/CMakeFiles/
2.8.10.2/CMakeCCompiler.cmake

CMake Error: Error required internal CMake variable not set, cmake may be
not be built correctly.

Missing variable is:

CMAKE_CXX_COMPILER_ENV_VAR

CMake Error: Could not find cmake module
file:/home/ihpczidj/scratch/gromacs-build/CMakeFiles/
2.8.10.2/CMakeCXXCompiler.cmake

-- Configuring incomplete, errors occurred!

[ihpczidj at cumulus gromacs-build]$ rm -rf * && cmake ../gromacs-2016
-DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C -DGMX_MPI=ON
-DCMAKE_INSTALL_PREFIX=/home/ihpczidj/scratch/ -DGMX_BUILD_OWN_FFTW=ON
-DGMX_BUILD_MDRUN_ONLY=ON
-DCMAKE_C_COMPILER=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicc
-DCMAKE_CXX_COMPILER=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx

-- The C compiler identification is XL 12.1.0

-- The CXX compiler identification is XL 12.1.0

-- Check for working C compiler: /bgsys/drivers/ppcfloor/comm/xl/bin/mpicc

-- Check for working C compiler: /bgsys/drivers/ppcfloor/comm/xl/bin/mpicc
-- works

-- Detecting C compiler ABI info

-- Detecting C compiler ABI info - done

-- Check for working CXX compiler:
/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx

-- Check for working CXX compiler:
/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx -- works

-- Detecting CXX compiler ABI info

-- Detecting CXX compiler ABI info - done

-- Performing Test CXXFLAG_STD_CXX0X

-- Performing Test CXXFLAG_STD_CXX0X - Failed

-- Performing Test CXX11_SUPPORTED

-- Performing Test CXX11_SUPPORTED - Failed

CMake Error at cmake/gmxTestCXX11.cmake:113 (message):

  This version of GROMACS requires a C++11 compiler.  Please use a newer

  compiler or use the GROMACS 5.1.x release.  See the installation guide for

  details.

Call Stack (most recent call first):

  CMakeLists.txt:164 (gmx_test_cxx11)


 Before doing the cmake I set the various variables by doing this:

export PATH=/bgsys/drivers/ppcfloor/comm/xl/bin/:$PATH

export LD_LIBRARY_PATH=/bgsys/drivers/ppcfloor/comm/xl/lib/:$LD_LIBRARY_PATH

export CXX=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicxx

export CC=/bgsys/drivers/ppcfloor/comm/xl/bin/mpicc


  Gromacs 5.1.3 compiles without a problem.

  Can you advise what could be wrong? As you can see I tried to use the
recommended plaftorm settings for 2016 and the old ones.


Thanks in advance,

Jernej