I made a PR for your fix: https://github.com/votca/xtp/pull/577 What version of gcc are you using? Ubuntu 16.04, correct?
Christoph On Sat, Oct 24, 2020 at 7:51 AM Christoph Junghans <[email protected]> wrote: > > > > On Sat, Oct 24, 2020 at 00:02 sandipan c <[email protected]> wrote: >> >> I solved the above problem by adding an extra pair of curly braces in the >> file: orbreorder.h:59:13 >> Modified code segment is: >> std::array<Index, 25> _votcaOrder={{ >> 0, //s >> 0,-1,1, //p >> 0,-1,1,-2,2, //d >> 0,-1,1,-2,2,-3,3, //f >> 0,-1,1,-2,2,-3,3,-4,4 //g >> }}; >> ----------------------------------------- >> Is this fine? > > yeah that should be fine. > > Christoph >> >> >> Thanks, >> Sandipan >> >> On Sat, Oct 24, 2020 at 9:45 AM sandipan c <[email protected]> wrote: >>> >>> Thank you so much, Christoph >>> >>> I ran the prefix command again followed by running the previous command: >>> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON -DBUILD_OWN_GROMACS=ON >>> -DCMAKE_INSTALL_PREFIX=${prefix} votca >>> Now, configuring is successful: >>> ------------------------------------------ >>> Configuring done >>> -- Generating done >>> -- Build files have been written to: >>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir >>> ---------------------------------------------- >>> However, when I run the next command: cmake --build builddir --parallel 8 >>> I am getting the following error: >>> In file included from >>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/qmpackage.h:34:0, >>> from >>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/src/libxtp/aobasis.cc:27: >>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/orbreorder.h:59:13: >>> error: array must be initialized with a brace-enclosed initializer >>> }; >>> ^ >>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/votca/xtp/include/votca/xtp/orbreorder.h:59:13: >>> error: too many initializers for ‘std::array<long int, 25ul>’ >>> --------------------------------------------- >>> and at the end: >>> CMakeFiles/Makefile2:2573: recipe for target >>> 'xtp/src/libxtp/CMakeFiles/votca_xtp.dir/all' failed >>> make[1]: *** [xtp/src/libxtp/CMakeFiles/votca_xtp.dir/all] Error 2 >>> Makefile:148: recipe for target 'all' failed >>> make: *** [all] Error 2 >>> >>> Could you please suggest why I am getting this error message? >>> >>> Thanks, >>> Sandipan >>> >>> On Fri, Oct 23, 2020 at 10:29 PM Christoph Junghans <[email protected]> >>> wrote: >>>> >>>> On Fri, Oct 23, 2020 at 10:10 AM sandipan c <[email protected]> >>>> wrote: >>>> > >>>> > I have set the prefix to the directory where I intend to install VOTCA. >>>> > prefix=/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA >>>> > This is not in the home directory. >>>> > Could that be a problem? >>>> Well, I am asking because the only way to get that error: >>>> >>> CMake Error at CMakeModules/BuildGromacs.cmake:33 (install): >>>> >>> install DIRECTORY given no DESTINATION! >>>> Is if CMAKE_INSTALL_PREFIX is empty. >>>> >>>> Can you try to add the path directly as part of the cmake call? >>>> >>>> Christoph >>>> > >>>> > On Fri, Oct 23, 2020 at 8:21 PM Christoph Junghans <[email protected]> >>>> > wrote: >>>> >> >>>> >> >>>> >> >>>> >> On Fri, Oct 23, 2020, 08:46 sandipan c <[email protected]> >>>> >> wrote: >>>> >>> >>>> >>> Thank you again, Christoph. >>>> >>> >>>> >>> Now when I run the following command, I don't get the gromacs related >>>> >>> error message. However, at the end , the message says: Configuring >>>> >>> incomplete, errors occurred! Is it because some of the optional >>>> >>> packages and recommended packages have not been found? >>>> >>> >>>> >>> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON >>>> >>> -DBUILD_OWN_GROMACS=on -DCMAKE_INSTALL_PREFIX=${prefix} votca >>>> >>> -- The C compiler identification is GNU 5.4.0 >>>> >>> -- Detecting C compiler ABI info >>>> >>> -- Detecting C compiler ABI info - done >>>> >>> -- Check for working C compiler: /usr/bin/cc - skipped >>>> >>> -- Detecting C compile features >>>> >>> -- Detecting C compile features - done >>>> >>> CMake Error at CMakeModules/BuildGromacs.cmake:33 (install): >>>> >>> install DIRECTORY given no DESTINATION! >>>> >>> Call Stack (most recent call first): >>>> >>> CMakeLists.txt:95 (include) >>>> >>> >>>> >>> >>>> >>> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>> scripts included with your installation of MKL. This script searches >>>> >>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>> environment variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY >>>> >>> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY) >>>> >>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>> scripts included with your installation of MKL. This script searches >>>> >>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY >>>> >>> MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum >>>> >>> required is "1.53.0") found components: program_options filesystem >>>> >>> system >>>> >>> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>> scripts included with your installation of MKL. This script searches >>>> >>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>> environment variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY >>>> >>> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY) >>>> >>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>> scripts included with your installation of MKL. This script searches >>>> >>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY >>>> >>> MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum >>>> >>> required is "1.53.0") found components: program_options filesystem >>>> >>> system regex >>>> >>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>> -- Found VOTCA_TOOLS: >>>> >>> -- Found GMX: /usr/local/gromacs/bin/gmx >>>> >>> -- Looking for C++ include algorithm >>>> >>> -- Looking for C++ include algorithm - found >>>> >>> -- Looking for C++ include iomanip >>>> >>> -- Looking for C++ include iomanip - found >>>> >>> -- Looking for C++ include numeric >>>> >>> -- Looking for C++ include numeric - found >>>> >>> -- Looking for C++ include cstdlib >>>> >>> -- Looking for C++ include cstdlib - found >>>> >>> -- Found HDF5: >>>> >>> /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so >>>> >>> (found version "1.8.16") found components: CXX >>>> >>> -- Could NOT find LMP (missing: LMP_EXECUTABLE) >>>> >>> -- Found VOTCA_CSG: >>>> >>> -- Could NOT find OpenMP_C: Found unsuitable version "4.0", but >>>> >>> required is at least "4.5" (found -fopenmp) >>>> >>> -- Could NOT find OpenMP_CXX: Found unsuitable version "4.0", but >>>> >>> required is at least "4.5" (found -fopenmp) >>>> >>> -- Could NOT find OpenMP (missing: OpenMP_C_FOUND OpenMP_CXX_FOUND) >>>> >>> (Required is at least version "4.5") >>>> >>> -- Checking for module 'libxc' >>>> >>> -- Found libxc, version 2.1.2 >>>> >>> -- Found HDF5: >>>> >>> /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_cpp.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libpthread.so;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.so;/usr/lib/x86_64-linux-gnu/libm.so >>>> >>> (found suitable version "1.8.16", minimum required is "1.8") found >>>> >>> components: CXX >>>> >>> CMake Warning at xtp/CMakeLists.txt:53 (message): >>>> >>> HDF5 will be used such that it is compatible with version 1.8. >>>> >>> >>>> >>> >>>> >>> -- Found Boost: /usr/include (found suitable version "1.58.0", minimum >>>> >>> required is "1.57.0") found components: program_options filesystem >>>> >>> system timer chrono >>>> >>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>> -- Found VOTCA_TOOLS: >>>> >>> -- Found VOTCA_CSG: >>>> >>> -- Could NOT find Kokkos (missing: Kokkos_DIR) >>>> >>> -- Found Python: /usr/bin/python3.5 (found suitable version "3.5.2", >>>> >>> minimum required is "3") found components: Interpreter >>>> >>> -- Could NOT find JUPYTER_NBCONVERT (missing: JUPYTER_EXECUTABLE) >>>> >>> (Required is at least version "5.4.1") >>>> >>> statusSPHINX_VERSION:0.0 >>>> >>> -- Could NOT find SPHINX: Found unsuitable version "0.0", but required >>>> >>> is at least "2.1" (found SPHINX_EXECUTABLE-NOTFOUND) >>>> >>> -- Could NOT find Doxygen (missing: DOXYGEN_EXECUTABLE) >>>> >>> -- Could NOT find SPHINX (missing: SPHINX_EXECUTABLE) >>>> >>> -- Could NOT find CLANG_FORMAT: Found unsuitable version "0.0", but >>>> >>> required is at least "10" (found CLANG_FORMAT_EXECUTABLE-NOTFOUND) >>>> >>> -- The following features have been enabled: >>>> >>> >>>> >>> * BUILD_CSGAPPS, Build extra app using csg >>>> >>> * BUILD_XTP, Build xtp module >>>> >>> * BUILD_OWN_GROMACS, Build an internal version of gromacs >>>> >>> * BUILD_MANPAGES, Build manpages (disable for cross-compile) >>>> >>> * INSTALL_RC_FILES, Install votca rc files (VOTCARC.bash etc.) >>>> >>> >>>> >>> -- The following OPTIONAL packages have been found: >>>> >>> >>>> >>> * Git >>>> >>> Generated version for development version >>>> >>> * TXT2TAGS >>>> >>> Used to build manpages >>>> >>> * UnixCommands >>>> >>> Used to build manpages >>>> >>> * Python (required version >= 3) >>>> >>> Used to build documentation files >>>> >>> >>>> >>> -- The following RECOMMENDED packages have been found: >>>> >>> >>>> >>> * FFTW3 >>>> >>> Enables FFT functionality >>>> >>> >>>> >>> -- The following REQUIRED packages have been found: >>>> >>> >>>> >>> * EXPAT >>>> >>> Used for XML parsing >>>> >>> * Threads >>>> >>> Used for thread parallelization >>>> >>> * PkgConfig >>>> >>> Used to detect fftw package >>>> >>> Used to detect libxc package >>>> >>> * HDF5 (required version >= 1.8) >>>> >>> Used to read h5md data files >>>> >>> Used to read/write HDF5 data files >>>> >>> * Boost (required version >= 1.57.0) >>>> >>> Extended C++ libraries >>>> >>> * Eigen3 (required version >= 3.3.0) >>>> >>> C++ vector data structures >>>> >>> >>>> >>> -- The following features have been disabled: >>>> >>> >>>> >>> * BUILD_CSG_MANUAL, Build csg-manual >>>> >>> * ENABLE_TESTING, Enable unit tests >>>> >>> * ENABLE_RPATH_INJECT, Inject rpath into executables >>>> >>> * BUILD_OWN_LIBINT, Build an internal version of libint >>>> >>> * ENABLE_REGRESSION_TESTING, Enable regression tests >>>> >>> * USE_CUDA, Use CUDA for GPU acceleration >>>> >>> >>>> >>> -- The following OPTIONAL packages have not been found: >>>> >>> >>>> >>> * MKL >>>> >>> Enables accelerated performance with MKL >>>> >>> * Kokkos (required version >= 3.0) >>>> >>> Used to Ewald solver >>>> >>> * JUPYTER_NBCONVERT (required version >= 5.4.1) >>>> >>> * SPHINX (required version >= 2.1) >>>> >>> * Doxygen >>>> >>> Needed to build API documentation >>>> >>> * CLANG_FORMAT (required version >= 10) >>>> >>> >>>> >>> -- The following RECOMMENDED packages have not been found: >>>> >>> >>>> >>> * OpenMP (required version >= 4.5) >>>> >>> Used for thread parallelization in xtp >>>> >>> >>>> >>> -- Configuring incomplete, errors occurred! >>>> >>> See also >>>> >>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log". >>>> >>> See also >>>> >>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log". >>>> >>> ------------------------------------------------------------------------------------ >>>> >>> Should I ignore these messages or will I have to fix these errors? >>>> >>> This installation is on a single computer and not a cluster. >>>> >>> I am also attaching the CMakeOutput log, in case it is required. >>>> >> >>>> >> What did you set the "prefix" variable to? Alternatively use >>>> >> -DCMAKE_INSTALL_PREFIX=$HOME/votca. >>>> >>> >>>> >>> >>>> >>> Thanks, >>>> >>> Sandipan >>>> >>> >>>> >>> On Fri, Oct 23, 2020 at 6:27 PM Christoph Junghans >>>> >>> <[email protected]> wrote: >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> On Fri, Oct 23, 2020 at 06:17 sandipan c <[email protected]> >>>> >>>> wrote: >>>> >>>>> >>>> >>>>> Hi Christoph, >>>> >>>>> >>>> >>>>> thanks for your response. >>>> >>>>> >>>> >>>>> I tried votca installing its own gromacs, using the following >>>> >>>>> command: >>>> >>>>> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON >>>> >>>>> -DBUILD_OWN_GMX=on -DCMAKE_INSTALL_PREFIX=${prefix} votca >>>> >>>> >>>> >>>> I misspoke the option is called -DBUILD_OWN_GROMACS=on >>>> >>>> >>>> >>>> Christoph >>>> >>>>> >>>> >>>>> >>>> >>>>> >>>> >>>>> The error still persists: >>>> >>>>> cmake -Bbuilddir -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON >>>> >>>>> -DBUILD_OWN_GMX=on -DCMAKE_INSTALL_PREFIX=${prefix} votca >>>> >>>>> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>>>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>> scripts included with your installation of MKL. This script searches >>>> >>>>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>>>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>>>> MKL_Core_LINK_LIBRARY MKL_Interface_LINK_LIBRARY >>>> >>>>> MKL_ThreadLayer_LINK_LIBRARY) >>>> >>>>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>> scripts included with your installation of MKL. This script searches >>>> >>>>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>>>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>>>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY >>>> >>>>> MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>>>> -- Found Boost: /usr/include (found suitable version "1.58.0", >>>> >>>>> minimum required is "1.53.0") found components: program_options >>>> >>>>> filesystem system >>>> >>>>> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>>>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>> scripts included with your installation of MKL. This script searches >>>> >>>>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>>>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>>>> MKL_Core_LINK_LIBRARY MKL_Interface_LINK_LIBRARY >>>> >>>>> MKL_ThreadLayer_LINK_LIBRARY) >>>> >>>>> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>> scripts included with your installation of MKL. This script searches >>>> >>>>> for the libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) >>>> >>>>> environment variables (missing: MKL_INCLUDE_DIR >>>> >>>>> MKL_Core_STATIC_LINK_LIBRARY MKL_Interface_STATIC_LINK_LIBRARY >>>> >>>>> MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>>>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>>>> -- Found Boost: /usr/include (found suitable version "1.58.0", >>>> >>>>> minimum required is "1.53.0") found components: program_options >>>> >>>>> filesystem system regex >>>> >>>>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>>>> -- Found VOTCA_TOOLS: >>>> >>>>> CMake Error at csg/CMakeModules/FindGROMACS.cmake:58 (message): >>>> >>>>> Could not find a suitable gromacs library. gmx_version is not >>>> >>>>> defined in >>>> >>>>> the gromacs library, that is very very strange, take a look at the >>>> >>>>> error >>>> >>>>> message in >>>> >>>>> >>>> >>>>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log >>>> >>>>> to find out what was going wrong. This most likely means that >>>> >>>>> your gromacs >>>> >>>>> version is too old, we need at least gromacs 2016! >>>> >>>>> Call Stack (most recent call first): >>>> >>>>> CMakeLists.txt:112 (_find_package) >>>> >>>>> csg/CMakeLists.txt:87 (find_package) >>>> >>>>> >>>> >>>>> >>>> >>>>> -- Configuring incomplete, errors occurred! >>>> >>>>> See also >>>> >>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log". >>>> >>>>> See also >>>> >>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log". >>>> >>>>> >>>> >>>>> Could you please suggest what I am doing wrong? >>>> >>>>> >>>> >>>>> Thanks, >>>> >>>>> Sandipan >>>> >>>>> >>>> >>>>> On Fri, Oct 23, 2020 at 5:20 PM Christoph Junghans >>>> >>>>> <[email protected]> wrote: >>>> >>>>>> >>>> >>>>>> >>>> >>>>>> >>>> >>>>>> On Fri, Oct 23, 2020, 05:15 sandipan c <[email protected]> >>>> >>>>>> wrote: >>>> >>>>>>> >>>> >>>>>>> Thanks Christoph for your response. >>>> >>>>>>> >>>> >>>>>>> I have successfully installed a newer version of eigen3 package. >>>> >>>>>>> Now, I get the following error message regarding gromacs version >>>> >>>>>>> being too old: >>>> >>>>>>> >>>> >>>>>>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>>>>>> -- Found Boost: /usr/include (found suitable version "1.58.0", >>>> >>>>>>> minimum required is "1.53.0") found components: program_options >>>> >>>>>>> filesystem system regex >>>> >>>>>>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> >>>>>>> -- Found VOTCA_TOOLS: >>>> >>>>>>> CMake Error at csg/CMakeModules/FindGROMACS.cmake:58 (message): >>>> >>>>>>> Could not find a suitable gromacs library. gmx_version is not >>>> >>>>>>> defined in >>>> >>>>>>> the gromacs library, that is very very strange, take a look at >>>> >>>>>>> the error >>>> >>>>>>> message in >>>> >>>>>>> >>>> >>>>>>> /media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log >>>> >>>>>>> to find out what was going wrong. This most likely means that >>>> >>>>>>> your gromacs >>>> >>>>>>> version is too old, we need at least gromacs 2016! >>>> >>>>>>> Call Stack (most recent call first): >>>> >>>>>>> CMakeLists.txt:112 (_find_package) >>>> >>>>>>> csg/CMakeLists.txt:87 (find_package) >>>> >>>>>>> >>>> >>>>>>> >>>> >>>>>>> -- Configuring incomplete, errors occurred! >>>> >>>>>>> See also >>>> >>>>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log". >>>> >>>>>>> See also >>>> >>>>>>> "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log". >>>> >>>>>>> >>>> >>>>>>> --------------------------------------------- >>>> >>>>>>> I have installed all the dependencies and now I have separately >>>> >>>>>>> installed the latest version of gromacs (5.1.1). However, I still >>>> >>>>>>> get this error. >>>> >>>>>>> >>>> >>>>>>> Could you please suggest ways to resolve this? >>>> >>>>>> >>>> >>>>>> >>>> >>>>>> Gromacs 5.1.1 is pretty old, please install gromacs-2019 instead. >>>> >>>>>> Or use -DBUILD_OWN_GMX=on, have votca build it's own gromacs >>>> >>>>>> version. >>>> >>>>>> >>>> >>>>>> Christoph >>>> >>>>>> >>>> >>>>>>> >>>> >>>>>>> Thanks, >>>> >>>>>>> Sandipan >>>> >>>>>>> >>>> >>>>>>> On Fri, Oct 16, 2020 at 12:42 AM Christoph Junghans >>>> >>>>>>> <[email protected]> wrote: >>>> >>>>>>>> >>>> >>>>>>>> On Thu, Oct 15, 2020 at 1:01 PM sandipan c >>>> >>>>>>>> <[email protected]> wrote: >>>> >>>>>>>> > >>>> >>>>>>>> > Hi, >>>> >>>>>>>> > >>>> >>>>>>>> > I am trying to install VOTCA in my desktop, having Ubuntu >>>> >>>>>>>> > 16.04. I have installed all the dependencies. The cmake version >>>> >>>>>>>> > is 3.18. But, when I type the command "cmake -B builddir >>>> >>>>>>>> > -DBUILD_CSGAPPS=ON -DBUILD_XTP=ON >>>> >>>>>>>> > -DCMAKE_INSTALL_PREFIX=${prefix} votca", I get the following >>>> >>>>>>>> > error: >>>> >>>>>>>> > -------------------------------------------------------------------------------------------------------------------------- >>>> >>>>>>>> > -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>>>>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>>>>> > scripts included with your installation of MKL. This script >>>> >>>>>>>> > searches for the libraries in MKLROOT, LIBRARY_PATHS(Linux), >>>> >>>>>>>> > and LIB(Windows) environment variables (missing: >>>> >>>>>>>> > MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY >>>> >>>>>>>> > MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY) >>>> >>>>>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>>>>> > scripts included with your installation of MKL. This script >>>> >>>>>>>> > searches for the libraries in MKLROOT, LIBRARY_PATHS(Linux), >>>> >>>>>>>> > and LIB(Windows) environment variables (missing: >>>> >>>>>>>> > MKL_INCLUDE_DIR MKL_Core_STATIC_LINK_LIBRARY >>>> >>>>>>>> > MKL_Interface_STATIC_LINK_LIBRARY >>>> >>>>>>>> > MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>>>>>>> > -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >>>> >>>>>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>>>>> > scripts included with your installation of MKL. This script >>>> >>>>>>>> > searches for the libraries in MKLROOT, LIBRARY_PATHS(Linux), >>>> >>>>>>>> > and LIB(Windows) environment variables (missing: >>>> >>>>>>>> > MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY >>>> >>>>>>>> > MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY) >>>> >>>>>>>> > -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh >>>> >>>>>>>> > scripts included with your installation of MKL. This script >>>> >>>>>>>> > searches for the libraries in MKLROOT, LIBRARY_PATHS(Linux), >>>> >>>>>>>> > and LIB(Windows) environment variables (missing: >>>> >>>>>>>> > MKL_INCLUDE_DIR MKL_Core_STATIC_LINK_LIBRARY >>>> >>>>>>>> > MKL_Interface_STATIC_LINK_LIBRARY >>>> >>>>>>>> > MKL_ThreadLayer_STATIC_LINK_LIBRARY) >>>> >>>>>>>> > CMake Error at CMakeLists.txt:112 (_find_package): >>>> >>>>>>>> > Could not find a configuration file for package "Eigen3" that >>>> >>>>>>>> > is compatible >>>> >>>>>>>> > with requested version "3.3.0". >>>> >>>>>>>> > >>>> >>>>>>>> > The following configuration files were considered but not >>>> >>>>>>>> > accepted: >>>> >>>>>>>> > >>>> >>>>>>>> > /usr/lib/cmake/eigen3/Eigen3Config.cmake, version: unknown >>>> >>>>>>>> > >>>> >>>>>>>> > Call Stack (most recent call first): >>>> >>>>>>>> > tools/CMakeLists.txt:75 (find_package) >>>> >>>>>>>> > >>>> >>>>>>>> > >>>> >>>>>>>> > -- Configuring incomplete, errors occurred! >>>> >>>>>>>> > See also >>>> >>>>>>>> > "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeOutput.log". >>>> >>>>>>>> > See also >>>> >>>>>>>> > "/media/sandipan/124a8887-6d75-4321-bb42-1c9f00e06fcc/Sandipan/VOTCA/builddir/CMakeFiles/CMakeError.log". >>>> >>>>>>>> > ---------------------------------------------------------------------- >>>> >>>>>>>> > >>>> >>>>>>>> > Could anyone please help regarding how to solve this problem. >>>> >>>>>>>> You can ignore all the MKL messages, but you will need to install >>>> >>>>>>>> a >>>> >>>>>>>> newer version of the eigen3 package. >>>> >>>>>>>> >>>> >>>>>>>> Christoph >>>> >>>>>>>> > >>>> >>>>>>>> > Thanks, >>>> >>>>>>>> > Sandipan >>>> >>>>>>>> > >>>> >>>>>>>> > -- >>>> >>>>>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>>>>>> > --- >>>> >>>>>>>> > You received this message because you are subscribed to the >>>> >>>>>>>> > Google Groups "votca" group. >>>> >>>>>>>> > To unsubscribe from this group and stop receiving emails from >>>> >>>>>>>> > it, send an email to [email protected]. >>>> >>>>>>>> > To view this discussion on the web visit >>>> >>>>>>>> > https://groups.google.com/d/msgid/votca/f4cfe23c-e9c2-40ed-b756-d158038fbbc0n%40googlegroups.com. >>>> >>>>>>>> >>>> >>>>>>>> >>>> >>>>>>>> >>>> >>>>>>>> -- >>>> >>>>>>>> Christoph Junghans >>>> >>>>>>>> Web: http://www.compphys.de >>>> >>>>>>>> >>>> >>>>>>>> -- >>>> >>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>>>>>> --- >>>> >>>>>>>> You received this message because you are subscribed to the >>>> >>>>>>>> Google Groups "votca" group. >>>> >>>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>> >>>>>>>> send an email to [email protected]. >>>> >>>>>>>> To view this discussion on the web visit >>>> >>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e769JpSOT8tDa6FdNVc6oA54ek14%2BSUYv9GTCa0hVwO-Q%40mail.gmail.com. >>>> >>>>>>> >>>> >>>>>>> -- >>>> >>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>>>>> --- >>>> >>>>>>> You received this message because you are subscribed to the Google >>>> >>>>>>> Groups "votca" group. >>>> >>>>>>> To unsubscribe from this group and stop receiving emails from it, >>>> >>>>>>> send an email to [email protected]. >>>> >>>>>>> To view this discussion on the web visit >>>> >>>>>>> https://groups.google.com/d/msgid/votca/CAB-cU%3D6c%2Bwu192YSZ4Qg%2BQMuFy8ckQqUXsfn6Ua%3Db-Acr1UY1A%40mail.gmail.com. >>>> >>>>>> >>>> >>>>>> -- >>>> >>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>>>> --- >>>> >>>>>> You received this message because you are subscribed to the Google >>>> >>>>>> Groups "votca" group. >>>> >>>>>> To unsubscribe from this group and stop receiving emails from it, >>>> >>>>>> send an email to [email protected]. >>>> >>>>>> >>>> >>>>>> To view this discussion on the web visit >>>> >>>>>> https://groups.google.com/d/msgid/votca/CAHG27e4hJS5creT%3DPdbhNPkcPqB3dkx%3DYDXy3G-FuRNsCZ%3DCGg%40mail.gmail.com. >>>> >>>>> >>>> >>>>> -- >>>> >>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>>> --- >>>> >>>>> You received this message because you are subscribed to the Google >>>> >>>>> Groups "votca" group. >>>> >>>>> To unsubscribe from this group and stop receiving emails from it, >>>> >>>>> send an email to [email protected]. >>>> >>>>> To view this discussion on the web visit >>>> >>>>> https://groups.google.com/d/msgid/votca/CAB-cU%3D4YgFMsc_O2DF573oq3eyEPAdq8%2BXKNy%2Bg2fAiajZjnsw%40mail.gmail.com. >>>> >>>> >>>> >>>> -- >>>> >>>> Christoph Junghans >>>> >>>> Web: http://www.compphys.de >>>> >>>> >>>> >>>> -- >>>> >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>>> --- >>>> >>>> You received this message because you are subscribed to the Google >>>> >>>> Groups "votca" group. >>>> >>>> To unsubscribe from this group and stop receiving emails from it, >>>> >>>> send an email to [email protected]. >>>> >>>> To view this discussion on the web visit >>>> >>>> https://groups.google.com/d/msgid/votca/CAHG27e4_M%3Dkk5J1NeMAX3-nq0ZqbFeR1077Bg2mehJFf09aK0Q%40mail.gmail.com. >>>> >>> >>>> >>> -- >>>> >>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >>> --- >>>> >>> You received this message because you are subscribed to the Google >>>> >>> Groups "votca" group. >>>> >>> To unsubscribe from this group and stop receiving emails from it, send >>>> >>> an email to [email protected]. >>>> >>> To view this discussion on the web visit >>>> >>> https://groups.google.com/d/msgid/votca/CAB-cU%3D7aUZJZPPZ3apw1fpQPd-15dhe4QRr%2BA2phnwZ_HV46mw%40mail.gmail.com. >>>> >> >>>> >> -- >>>> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>> >> --- >>>> >> You received this message because you are subscribed to the Google >>>> >> Groups "votca" group. >>>> >> To unsubscribe from this group and stop receiving emails from it, send >>>> >> an email to [email protected]. >>>> >> To view this discussion on the web visit >>>> >> https://groups.google.com/d/msgid/votca/CAHG27e7i-P7nr%3D6EE7cchmytrCRD64tmg4pFt%3DAmadpHGEu%3DeQ%40mail.gmail.com. >>>> > >>>> > -- >>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> > --- >>>> > You received this message because you are subscribed to the Google >>>> > Groups "votca" group. >>>> > To unsubscribe from this group and stop receiving emails from it, send >>>> > an email to [email protected]. >>>> > To view this discussion on the web visit >>>> > https://groups.google.com/d/msgid/votca/CAB-cU%3D7LBtOfAjTz_%2BXqN%3D7%3DyMBm%3DoeQE5wnVHsX7S8bnpUOPw%40mail.gmail.com. >>>> >>>> >>>> >>>> -- >>>> Christoph Junghans >>>> Web: http://www.compphys.de >>>> >>>> -- >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> --- >>>> You received this message because you are subscribed to the Google Groups >>>> "votca" group. >>>> To unsubscribe from this group and stop receiving emails from it, send an >>>> email to [email protected]. >>>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAHG27e46va06p_UucWAR%2B%2BAtWUcc564kz5cShbSySEtOrSqy-A%40mail.gmail.com. >> >> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/CAB-cU%3D44adA%3DKB%2Bk9ve8sGCNimq7NVeCzMGwfgQObeoTqh_hdw%40mail.gmail.com. > > -- > Christoph Junghans > Web: http://www.compphys.de -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4LQvGQj8hHwG%2BGFKC_n2UQmbe47kr8cjRsbtXy-%3DipoA%40mail.gmail.com.
