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.
