Thanks a lot! Now it works.
Cheers, Davide On Sat, 2018-09-01 at 11:05 -0600, Christoph Junghans wrote: > 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/libg > > romacs_2018_plum.a > > -- Looking for c++ gmx_version in > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libg > > romacs_2018_plum.a - found > > -- Looking for c++ gmx_is_single_precision in > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libg > > romacs_2018_plum.a > > -- Looking for c++ gmx_is_single_precision in > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libg > > romacs_2018_plum.a - found > > -- Looking for c++ gmx_is_double_precision in > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libg > > romacs_2018_plum.a > > -- Looking for c++ gmx_is_double_precision in > > /local/home/dmlocal/programs/compiled/gromacs2018.1_plum/lib64/libg > > romacs_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/libg > > romacs_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/F > indGROMACS.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 <merc...@gmail. > > > com> 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/vo > > > > tca > > > > -DGMX_INCLUDE_DIR=/local/home/dmlocal/programs/compiled/gromacs > > > > 2018.1_plum > > > > -DGMX_LIBRARY=/local/home/dmlocal/programs/compiled/gromacs2018 > > > > .1_plum/lib64 > > > > -DGROMACS_LIBRARY=/local/home/dmlocal/programs/compiled/gromacs > > > > 2018.1_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/CMa > > > > keOutput.log". > > > > See also > > > > "/local/home/dmlocal/programs/source/votca/build/CMakeFiles/CMa > > > > keError.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/CMak > > > > eTmp > > > > > > > > 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/CMa > > > > keTmp' > > > > 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/Chec > > > > kFunctionExists.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/CMa > > > > keTmp' > > > > 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 <merc...@g > > > > > mail.com> 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/compile > > > > > > d/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/compile > > > > > > d/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.
