[gmx-users] Problem compiling on Bluegene/Q

[Mark Abraham]

Hi,


On Thu, Aug 11, 2016 at 9:05 AM Jernej Zidar <jernej.zidar at gmail.com> wrote:

> 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
>

Sorry, there's a typo in how we named that file. I've fixed it for 5.1.4,
but you need to use

-DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-bgclang-cxx

for now.


> 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.
>

XL compilers on BlueGene are no longer supported in 2016, for exactly this
reason. I've updated the future install guide to be explicit about this.

Mark


> 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
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