On Sun, Mar 31, 2019 at 14:57 Mohammad Motevaselian <
[email protected]> wrote:
> Hi,
>
> I am trying to install VOTCA software on Blue waters cluster. Below is my
> installation script:
>
> module swap PrgEnv-cray PrgEnv-gnu
> module add cmake/3.9.4
> module add fftw
> module add boost/1.63.0
> module add intel/18.0.3.222
> module add cblas
> export CRAYPE_LINK_TYPE=dynamic
> export CRAY_ADD_RPATH=yes
> export CC=cc
> export CXX=CC
> export FC=ftn
>
> prefix=/u/sciteam/motevase/application/install/votca-master/
> version=master
> git clone -b ${version} --recursive https://github.com/votca/votca.git
> cd votca
> mkdir build
> cd build
> path_eigen3=/u/sciteam/motevase/application/eigen3.3.7/include/eigen3
> cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON
> -DEIGEN3_INCLUDE_DIR=${path_eigen3} -DFFTW3_INCLUDE_DIR=$FFTW_INC
> -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so
>
> -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/gromacs
> -DCMAKE_INSTALL_PREFIX=${prefix} ..
>
>
> But I am getting the following error:
>
> Fault line: DOTFILE_DIRS =
> Call Stack (most recent call first):
> tools/share/doc/CMakeLists.txt:1 (find_package)
> This warning is for project developers. Use -Wno-dev to suppress it.
>
> -- Could NOT find TXT2TAGS (missing: TXT2TAGS_EXECUTABLE)
> txt2tags not found, help cmake to find it by setting TXT2TAGS_EXECUTABLE
> -- Boost version: 1.63.0
> -- Found the following Boost libraries:
> -- program_options
> -- filesystem
> -- system
> -- Checking for module 'libvotca_tools'
> -- Package 'fftw3', required by 'libvotca_tools', not found
> -- Intel(R) MKL was found:
> MKL_INCLUDE_DIRS:
> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include
> MKL_LIBRARY_DIRS:
> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64
> MKL_LIBRARIES:
> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64/libmkl_rt.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libiomp5.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libimf.so
> -- Checking for module 'sqlite3'
> -- Found sqlite3, version 3.7.6.3
> -- Checking for module 'libgromacs_d'
> -- No package 'libgromacs_d' found
> -- Checking for module 'libgromacs'
> -- No package 'libgromacs' found
> CMake Error at
> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:137
> (message):
> Could NOT find GROMACS: Found unsuitable version "0", but required is at
> least "20160000" (found
> /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so)
> Call Stack (most recent call first):
>
> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:375
> (_FPHSA_FAILURE_MESSAGE)
> csg/CMakeModules/FindGROMACS.cmake:76 (find_package_handle_standard_args)
> csg/CMakeLists.txt:85 (find_package)
>
>
> -- Configuring incomplete, errors occurred!
> See also
> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeOutput.log".
> See also
> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeError.log".
>
> It seems the error is due to the version of gromacs, but I am using
> Gromacs 2019.1.
> I would appreciate you help on this.
>
You should have a look at your CMakeError.log, but my guess is that if you
want to use an mpi-enable libgromacs you need to use an mpi compiler.
I would recommend using a serial libgromacs.
Christoph
>
> Sincerely,
> Hossein
>
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--
Christoph Junghans
Web: http://www.compphys.de
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