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
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>>> .
>>> >>>>>>
>>> >>>>>> --
>>> >>>>>> Join us on Slack: https://join.slack.com/t/votca/signup
>>> >>>>>> ---
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>>> 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.
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>>> 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
>>> >>>> ---
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>>> >>>> To view this discussion on the web visit
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>>> .
>>> >>>
>>> >>> --
>>> >>> 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].
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>>> .
>>> >>
>>> >> --
>>> >> Join us on Slack: https://join.slack.com/t/votca/signup
>>> >> ---
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>>> send an email to [email protected].
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>>> .
>>> >
>>> > --
>>> > Join us on Slack: https://join.slack.com/t/votca/signup
>>> > ---
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>>> an email to [email protected].
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>>> 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
> <https://groups.google.com/d/msgid/votca/CAB-cU%3D44adA%3DKB%2Bk9ve8sGCNimq7NVeCzMGwfgQObeoTqh_hdw%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
--
Christoph Junghans
Web: http://www.compphys.de
--
Join us on Slack: https://join.slack.com/t/votca/signup
---
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to [email protected].
To view this discussion on the web visit
https://groups.google.com/d/msgid/votca/CAHG27e5GYr9S3Q1PzpKiwa-4_tDRO-5wcBx7eie_8W7Eu7Gksg%40mail.gmail.com.
