Yes, that's correct. Ubuntu 16.04 For solving similar errors which came subsequently, I have made similar changes to the files molden.h in votca/xtp/include/votca/xtp and orca.h and xtpdft.h in votca/xtp/src/libxtp/qmpackages.
I have run all the installation commands without error. However when I type the command csg_inverse I get the following message: The program 'csg_inverse' is currently not installed. You can install it by typing: sudo apt install votca-csg Why am I getting this message. Shouldn't I be able to run csg_inverse now? Thanks, Sandipan On Sat, Oct 24, 2020 at 7:31 PM Christoph Junghans <[email protected]> wrote: > 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 > . > -- 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%3D7%2BuXt2HYk1zPtQK%3DVS4ZV0PEQvy_%2Bew4d_9UK231xHiQ%40mail.gmail.com.
