On Sat, Oct 24, 2020 at 10:21 AM sandipan c <[email protected]> wrote: > > Installation complete. Christoph, thanks for all the help. No problem, if you want to help future users, please have a look at https://github.com/votca/xtp/pull/577/files and comment if I got all your changes in there.
Christoph > > 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. -- 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/CAHG27e454th_RHjKtQmig5WSF5oRFA1TwxUJhSe%3DmURj3pSGCw%40mail.gmail.com.
