On Sat, Sep 1, 2018 at 6:59 AM Davide Mercadante <[email protected]> wrote: > > Hello Christoph, > > Many thanks for your reply. Fixed my silly inaccuracy in the -DGMX_INCLUDE > variable. However, the error is still there. The variable is called GROMACS_INCLUDE_DIR.
> > -- Checking for module 'libvotca_tools' > -- Package 'libvotca_tools', required by 'virtual:world', not found > -- Intel(R) MKL could not be found. > -- Checking for module 'libgromacs_d' > -- Package 'libgromacs_d', required by 'virtual:world', not found > -- Checking for module 'libgromacs' > -- Package 'libgromacs', required by 'virtual:world', not found > -- Looking for c++ gmx_version in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > -- Looking for c++ gmx_version in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > - found > -- Looking for c++ gmx_is_single_precision in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > -- Looking for c++ gmx_is_single_precision in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > - found > -- Looking for c++ gmx_is_double_precision in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > -- Looking for c++ gmx_is_double_precision in > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a > - not found > CMake Error at > /usr/share/cmake-3.11/Modules/FindPackageHandleStandardArgs.cmake:137 > (message): > Could NOT find GROMACS: Found unsuitable version "0", but required is at > least "20160000" (found > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a) > Call Stack (most recent call first): > /usr/share/cmake-3.11/Modules/FindPackageHandleStandardArgs.cmake:376 > (_FPHSA_FAILURE_MESSAGE) > csg/CMakeModules/FindGROMACS.cmake:76 (find_package_handle_standard_args) > csg/CMakeLists.txt:85 (find_package) > > Any idea of what can be causing the error? Well, CMake is looking for gromacs/version.h in GROMACS_INCLUDE_DIR and then for GMX_VERSION inside that gromacs/version.h. If that fails GROMACS_VERSION is set to 0 and that triggers the above error message. Details here: https://github.com/votca/csg/blob/master/CMakeModules/FindGROMACS.cmake#L62 Christoph > Thank you. > > Cheers, > Davide > > > On Friday, August 31, 2018 at 2:39:54 PM UTC+2, Christoph Junghans wrote: >> >> On Fri, Aug 31, 2018 at 4:39 AM Davide Mercadante <[email protected]> wrote: >> > >> > Yes, I did! I was missing something indeed :). >> > >> > Thank you very much for your reply Christoph! >> > >> > Nevertheless, I am encountering an additional problem during building due >> > to gromacs. I have tried to link against the version of gromacs I have >> > installed (single precision). Hence I have the following cmake command: >> > >> > cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=OFF >> > -DCMAKE_INSTALL_PREFIX=/local/home/dmlocal/programs/compiled/votca >> > -DGMX_INCLUDE_DIR=/local/home/dmlocal/programs/compiled/gromacs2018.1_plum >> > -DGMX_LIBRARY=/local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64 >> > >> > -DGROMACS_LIBRARY=/local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > -DBUILD_SHARED_LIBS=OFF -DWITH_GMX=ON .. >> > >> > However, although it finds the right library checks for the double >> > precision cababilities of it and fails like this: >> I think your GMX_INCLUDE_DIR should >> /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/include >> (adding the "include" subdirectory at the end)! >> >> Christoph >> > >> > -- Looking for c++ gmx_version in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > -- Looking for c++ gmx_version in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > - found >> > -- Looking for c++ gmx_is_single_precision in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > -- Looking for c++ gmx_is_single_precision in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > - found >> > -- Looking for c++ gmx_is_double_precision in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > -- Looking for c++ gmx_is_double_precision in >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > - not found >> > CMake Error at >> > /usr/share/cmake-3.11/Modules/FindPackageHandleStandardArgs.cmake:137 >> > (message): >> > Could NOT find GROMACS: Found unsuitable version "0", but required is at >> > least "20160000" (found >> > >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a) >> > Call Stack (most recent call first): >> > /usr/share/cmake-3.11/Modules/FindPackageHandleStandardArgs.cmake:376 >> > (_FPHSA_FAILURE_MESSAGE) >> > csg/CMakeModules/FindGROMACS.cmake:76 (find_package_handle_standard_args) >> > csg/CMakeLists.txt:85 (find_package) >> > >> > >> > -- Configuring incomplete, errors occurred! >> > See also >> > "/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeOutput.log". >> > See also >> > "/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeError.log". >> > >> > The CMakeError.log says the following: >> > >> > etermining if the function gmx_is_double_precision exists in the >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > failed with the following output: >> > Change Dir: >> > /local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeTmp >> > >> > Run Build Command:"/usr/bin/make" "cmTC_8b940/fast" >> > /usr/bin/make -f CMakeFiles/cmTC_8b940.dir/build.make >> > CMakeFiles/cmTC_8b940.dir/build >> > make[1]: Entering directory >> > '/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeTmp' >> > Building CXX object CMakeFiles/cmTC_8b940.dir/CheckFunctionExists.cpp.o >> > /usr/bin/g++ -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -o >> > CMakeFiles/cmTC_8b940.dir/CheckFunctionExists.cpp.o -c >> > /local/home/dmlocal/programs/source/votca/csg/CMakeModules/CheckFunctionExists.cpp >> > Linking CXX executable cmTC_8b940 >> > /usr/bin/cmake -E cmake_link_script CMakeFiles/cmTC_8b940.dir/link.txt >> > --verbose=1 >> > /usr/bin/g++ -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision >> > -rdynamic CMakeFiles/cmTC_8b940.dir/CheckFunctionExists.cpp.o -o >> > cmTC_8b940 >> > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libgromacs_2018_plum.a >> > CMakeFiles/cmTC_8b940.dir/CheckFunctionExists.cpp.o: In function `main': >> > CheckFunctionExists.cpp:(.text+0x10): undefined reference to >> > `gmx_is_double_precision()' >> > collect2: error: ld returned 1 exit status >> > make[1]: *** [CMakeFiles/cmTC_8b940.dir/build.make:88: cmTC_8b940] Error 1 >> > make[1]: Leaving directory >> > '/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeTmp' >> > make: *** [Makefile:126: cmTC_8b940/fast] Error 2 >> > >> > Do I need to set any additional cmake flag to tell votca that I have just >> > a single precision version installed for GROMACS? >> > >> > Thank you in advance for your time and advance. >> > >> > Cheers, >> > Davide >> > >> > >> > On Thursday, August 30, 2018 at 6:42:39 PM UTC+2, Christoph Junghans wrote: >> >> >> >> On Thu, Aug 30, 2018 at 10:39 AM Davide Mercadante <[email protected]> >> >> wrote: >> >> > >> >> > Dear Votca users/developers, >> >> > >> >> > I am trying to build votca on my machine using cmake and following the >> >> > instructions provided in the README.md file. >> >> > >> >> > Briefly, I get into the master branch directory and create a build >> >> > directory and enter it (mkdir build && cd build). >> >> > >> >> > I then run the cmake command as follows: >> >> > >> >> > cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON >> >> > -DCMAKE_INSTALL_PREFIX=/local/home/dmlocal/programs/compiled/votca .. >> >> > >> >> > however I get the following error as if some files would be missing. I >> >> > have checked these directories and they are effectively empty from the >> >> > votca cloning.. >> >> > >> >> > Am I missing anything? >> >> > Could you please help me to solve the problem? >> >> I guess, you forget the "--recursive" option when cloning. >> >> >> >> Christoph >> >> > >> >> > This is the output of cmake: >> >> > >> >> > cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON >> >> > -DCMAKE_INSTALL_PREFIX=/local/home/dmlocal/programs/compiled/votca .. >> >> > -- The C compiler identification is GNU 8.1.1 >> >> > -- The CXX compiler identification is GNU 8.1.1 >> >> > -- Check for working C compiler: /usr/bin/cc >> >> > -- Check for working C compiler: /usr/bin/cc -- works >> >> > -- Detecting C compiler ABI info >> >> > -- Detecting C compiler ABI info - done >> >> > -- Detecting C compile features >> >> > -- Detecting C compile features - done >> >> > -- Check for working CXX compiler: /usr/bin/c++ >> >> > -- Check for working CXX compiler: /usr/bin/c++ -- works >> >> > -- Detecting CXX compiler ABI info >> >> > -- Detecting CXX compiler ABI info - done >> >> > -- Detecting CXX compile features >> >> > -- Detecting CXX compile features - done >> >> > -- Found Git: /usr/bin/git (found version "2.17.1") >> >> > CMake Error at CMakeLists.txt:81 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/tools >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > CMake Error at CMakeLists.txt:88 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/csg >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > CMake Error at CMakeLists.txt:99 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/csg-tutorials >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > CMake Error at CMakeLists.txt:109 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/csgapps >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > CMake Error at CMakeLists.txt:113 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/ctp >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > CMake Error at CMakeLists.txt:120 (add_subdirectory): >> >> > The source directory >> >> > >> >> > /local/home/dmlocal/programs/source/votca/xtp >> >> > >> >> > does not contain a CMakeLists.txt file. >> >> > >> >> > >> >> > -- Found Doxygen: /usr/bin/doxygen (found version "1.8.14") found >> >> > components: doxygen dot >> >> > -- Found CLANG_FORMAT: /usr/bin/clang-format >> >> > -- The following OPTIONAL packages have been found: >> >> > >> >> > * Git >> >> > * Doxygen >> >> > >> >> > -- Configuring incomplete, errors occurred! >> >> > See also >> >> > "/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMakeOutput.log". >> >> > >> >> > Thank you in advance for your time. >> >> > >> >> > Cheers, >> >> > Davide >> >> > >> >> > >> >> > >> >> > -- >> >> > 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 post to this group, send email to [email protected]. >> >> > Visit this group at https://groups.google.com/group/votca. >> >> > For more options, visit https://groups.google.com/d/optout. >> >> >> >> >> >> >> >> -- >> >> Christoph Junghans >> >> Web: http://www.compphys.de >> > >> > -- >> > 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 post to this group, send email to [email protected]. >> > Visit this group at https://groups.google.com/group/votca. >> > For more options, visit https://groups.google.com/d/optout. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > 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 post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- 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 post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
