Thanks a lot, Christoph. It worked when started afresh. One thing to clarify: if Votca compiles its "own" gromacs, what will be its version? And will it be compatible with the all-atom trajectory generated by any gromacs version (2016 and beyond)?
Regards, Souvik On Wednesday, 5 June 2019 21:30:26 UTC+8, Christoph Junghans wrote: > > > > On Wed, Jun 5, 2019, 06:04 Souvik Chakraborty <[email protected] > <javascript:>> wrote: > >> Dear members, >> >> I am trying to install votca-csg for the first time. I found some error >> at the 'cmake' step. Please shed light on the issue and if I did something >> wrong. >> I have Gromacs 16.03 installed and I am using cmake 3.14.5. >> >> >> ############################################################################## >> $-> pkg-config --libs libgromacs >> >> -L/usr/local/gromacs/lib -lgromacs -lm >> > If you look at the error message below VOTCA actually picked up a > libgromacs_d.so from somewhere else. Setting GROMACS_LIBRARY should > actually overwrite that finding. Please check another time you point CMake > to the right place and start from a empty build directory again. > > Otherwise, you can also have votca compile it's own gromacs by setting > BUILD_OWN_GROMACS=ON. > > Christoph > >> >> $-> cmake -DBUILD_CSGAPPS=ON -DCMAKE_INSTALL_PREFIX=${prefix} >> -DWITH_GMX=ON -DGROMACS_INCLUDE_DIR=/usr/local/gromacs/include >> -DGROMACS_LIBRARY=/usr/local/gromacs/lib/libgromacs.so .. >> >> -- Boost version: 1.58.0 >> -- Found the following Boost libraries: >> -- program_options >> -- filesystem >> -- system >> -- Intel(R) MKL could not be found. >> -- Found Eigen3: /usr/local/share/eigen3/cmake >> -- Could NOT find Doxygen (missing: DOXYGEN_EXECUTABLE) >> -- Boost version: 1.58.0 >> -- Found the following Boost libraries: >> -- program_options >> -- filesystem >> -- system >> -- Found Eigen3: /usr/local/share/eigen3/cmake >> -- Found VOTCA_TOOLS: >> CMake Error at csg/CMakeModules/FindGROMACS.cmake:52 (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 >> >> /home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/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:78 (_find_package) >> csg/CMakeLists.txt:73 (find_package) >> >> >> -- Configuring incomplete, errors occurred! >> See also >> "/home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeOutput.log". >> See also >> "/home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeError.log". >> >> >> ######################################################################################### >> >> >> >> >> >> >> The errors printed on CMakeError.log: >> >> CMakeFiles/cmTC_6e721.dir/build.make:65: recipe for target >> 'CMakeFiles/cmTC_6e721.dir/src.c.o' failed >> make[1]: *** [CMakeFiles/cmTC_6e721.dir/src.c.o] Error 1 >> make[1]: Leaving directory >> '/home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeTmp' >> Makefile:121: recipe for target 'cmTC_6e721/fast' failed >> make: *** [cmTC_6e721/fast] Error 2 >> >> Source file was: >> int main(void) { >> #ifndef _AIX >> #error >> #endif >> return 0; >> } >> Determining if the function gmx_version exists in the >> /usr/lib/x86_64-linux-gnu/libgromacs_d.so failed with the following output: >> Change Dir: >> /home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeTmp >> >> Run Build Command(s):/usr/bin/make cmTC_ba1cf/fast >> /usr/bin/make -f CMakeFiles/cmTC_ba1cf.dir/build.make >> CMakeFiles/cmTC_ba1cf.dir/build >> make[1]: Entering directory >> '/home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeTmp' >> Building CXX object CMakeFiles/cmTC_ba1cf.dir/CheckFunctionExists.cpp.o >> /usr/bin/c++ -DCHECK_FUNCTION_EXISTS=gmx_version -std=c++14 -o >> CMakeFiles/cmTC_ba1cf.dir/CheckFunctionExists.cpp.o -c >> /home/souvik/Downloads/VOTKA/VOTKA-git/votca/csg/CMakeModules/CheckFunctionExists.cpp >> Linking CXX executable cmTC_ba1cf >> /usr/local/bin/cmake -E cmake_link_script >> CMakeFiles/cmTC_ba1cf.dir/link.txt --verbose=1 >> /usr/bin/c++ -DCHECK_FUNCTION_EXISTS=gmx_version >> CMakeFiles/cmTC_ba1cf.dir/CheckFunctionExists.cpp.o -o cmTC_ba1cf >> /usr/lib/x86_64-linux-gnu/libgromacs_d.so >> CMakeFiles/cmTC_ba1cf.dir/CheckFunctionExists.cpp.o: In function `main': >> CheckFunctionExists.cpp:(.text+0x10): undefined reference to >> `gmx_version()' >> collect2: error: ld returned 1 exit status >> CMakeFiles/cmTC_ba1cf.dir/build.make:87: recipe for target 'cmTC_ba1cf' >> failed >> make[1]: *** [cmTC_ba1cf] Error 1 >> make[1]: Leaving directory >> '/home/souvik/Downloads/VOTKA/VOTKA-git/votca/build/CMakeFiles/CMakeTmp' >> Makefile:121: recipe for target 'cmTC_ba1cf/fast' failed >> make: *** [cmTC_ba1cf/fast] Error 2 >> >> >> >> ########################################################################## >> >> Regards, >> >> Souvik >> >> -- >> 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] <javascript:>. >> To post to this group, send email to [email protected] <javascript:> >> . >> Visit this group at https://groups.google.com/group/votca. >> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/6e16ab40-7ceb-4d49-9a75-ee17f1f18a39%40googlegroups.com >> >> <https://groups.google.com/d/msgid/votca/6e16ab40-7ceb-4d49-9a75-ee17f1f18a39%40googlegroups.com?utm_medium=email&utm_source=footer> >> . >> For more options, visit https://groups.google.com/d/optout. >> > -- 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. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/ce9212d2-9329-420a-a949-7a0bdbcf3660%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
