Installation complete. Christoph, thanks for all the help. I have sourced the VOTCARC.bash and can now run csg_inverse commands.
Thanks Mike. On Sat, Oct 24, 2020 at 8:13 PM Christoph Junghans <[email protected]> wrote: > On Sat, Oct 24, 2020 at 8:29 AM sandipan c <[email protected]> > wrote: > > > > 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? > You will need to source the VOTCARC.bash file first. > > > > > 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 > . > > > > -- > 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/CAHG27e5VVwHeJ1ME9hFcpiNy%3Dt7dCSAGfxe1F025mbtD%3DSpPVw%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%3D5VRjF1OmMFBHdGT%3DxN92GrjW7HhoFQZz%2B%3DeTp%3D_-GEkw%40mail.gmail.com.
