Thanks, Christoph. Rgds. Souvik
On Thursday, 6 June 2019 21:07:17 UTC+8, Christoph Junghans wrote: > > On Wed, Jun 5, 2019 at 10:01 PM Souvik Chakraborty <[email protected] > <javascript:>> wrote: > > > > 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)? > Yeah, we just build gromacs-2018.6 internally. > > Christoph > > > > 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]> > 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]. > >>> 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/6e16ab40-7ceb-4d49-9a75-ee17f1f18a39%40googlegroups.com. > > > >>> 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] <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/ce9212d2-9329-420a-a949-7a0bdbcf3660%40googlegroups.com. > > > > 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. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/210528ff-39b3-4a4b-8a87-f02af6c83c31%40googlegroups.com. For more options, visit https://groups.google.com/d/optout.
