On Sun, Apr 26, 2020 at 3:51 PM Salman Bin Kashif <[email protected]> wrote: > > Thanks. spack version seems to work fine. > > However, I have one more question from the spce ibi tutorial. I have run the > rus.sh and Extarct_Energies.sh from atomistic folder successfully which means > that it has a reference trajectory.vi > > On running the run.sh file the simulation throws an error that Group cur-off > scheme cannot be used with OpenMP threads. > > If I set scheme to Verlet, it is asking to change from Coulomb-type User and > vdw-type user to cut-off or PME which might not be right as parameters should > be generated from tabulated values.
Ah, I think I know what this is. Can you see what gromacs version spack installed? (spack find -p gromacs) If is it 2020 or newer, you will have rebuild votca-csg with gromacs-2019. $ spack uninstall votca-csg $ spack install [email protected] ^[email protected] Background is that gromacs-2020 has no support for tabulated interactions (see https://gitlab.com/gromacs/gromacs/-/issues/1347), which you need for coarse-graining. Our cmake prints out a warning, but spack makes it easy to overlook it. Hopefully tabulated interactions will be back in gromacs-2021, but it won't hurt to comment on the gromacs isse. Christoph Christoph > > I am not sure what is wrong in implementation that it is asling for openmp > > I have sourced > > spack load [email protected] > spack load [email protected] > > > > On Sun, Apr 26, 2020 at 5:23 PM Christoph Junghans <[email protected]> wrote: >> >> >> >> On Sun, Apr 26, 2020 at 15:07 Salman Bin Kashif <[email protected]> wrote: >>> >>> Ok. I will try reinstalling with second option as providing path doesn't >>> seem to work. >> >> make sure you use the actual location in LD_LIBRARY_PATH if you are using >> tcsh instead of bash you well need to use setenv instead of the export >> command. You can also add the path to your VOTRARC. >> >> >>> >>> Secondly, I has installed votca using spack. But I am not sure where to >>> source it from. Can you let me know the probable file location. I can try >>> that first >> >> Just run “ spack find -p votca-csg” and it will show the path. >> >> Christoph >>> >>> >>> On Sun, Apr 26, 2020 at 4:33 PM Christoph Junghans <[email protected]> >>> wrote: >>>> >>>> On Sun, Apr 26, 2020 at 2:20 PM Salman Bin Kashif <[email protected]> >>>> wrote: >>>> > >>>> > I am getting an error on running csg map >>>> > >>>> > csg_map: error while loading shared libraries: >>>> > libboost_program_options.so.1.55.0: cannot open shared object file: No >>>> > such file or directory >>>> > >>>> > I have installed a boost version manually in the folder /home/sbinkas/ >>>> Try to add the path where libboost_program_options.so.1.55.0.so lives >>>> to your LD_LIBRARY_PATH, e.g. >>>> export LD_LIBRARY_PATH="/home/sbinkas/boost/lib64:${LD_LIBRARY_PATH}" >>>> (you might want to add that line to your ~/.bashrc, so you don't have >>>> to do it each time you login. >>>> >>>> Alternatively, you can build VOTCA with -DENABLE_RPATH_INJECT=ON. >>>> >>>> Christoph >>>> > >>>> > I have sourced VOTCARC.bash >>>> > >>>> > On Sat, Apr 25, 2020 at 6:57 PM Christoph Junghans <[email protected]> >>>> > wrote: >>>> >> >>>> >> >>>> >> >>>> >> On Sat, Apr 25, 2020 at 16:49 Salman Bin Kashif <[email protected]> >>>> >> wrote: >>>> >>> >>>> >>> Hey Christoph, >>>> >>> >>>> >>> Installing a different version of boost as well as hd5 seemed to have >>>> >>> worked in eliminating erorr (hd5 associated error showed up later). >>>> >>> The software got installed till final step (make install) without >>>> >>> throwing any fatal error precisely at the same point when your message >>>> >>> was received. Would you recommend spack option right away or if the >>>> >>> current installation throw errors during running the tutorials? >>>> >>> >>>> >>> I would like to note one thing: >>>> >>> >>>> >>> In navigating to csg, git checkout for/stable/fftw_fix was not being >>>> >>> shown as available options. Available options were master, stable and >>>> >>> various versions. I then noticed that you made changes in the tools >>>> >>> folder from the pull link you sent. I hence tried git checkout >>>> >>> fpr/stable/fftw_fix and it took me to a different branch, and I also >>>> >>> manually checked for the changes in the modules you mentioned. Hence, >>>> >>> it looks like the changes have to be made in the tools folder. Still, >>>> >>> I want to confirm this change with you to make sure that it doesn't >>>> >>> come to bite me later. >>>> >> >>>> >> Not sure what happened here, but don’t worrying it will be part of >>>> >> stable soon! And if the build worked you should be good to go, FFTW is >>>> >> only used for calculate correlation functions, if you build without it >>>> >> you get a slightly slower version from Eigen3. >>>> >> >>>> >>> >>>> >>> I have another question: >>>> >>> >>>> >>> Which file would we need to source for loading VOTCA, like GMXRC of >>>> >>> Gromacs. Or would we need to do something else to make use of VOTCA >>>> >>> functions. >>>> >> >>>> >> You need to source GMXRC and VOTCARC. >>>> >> >>>> >> Christoph >>>> >>> >>>> >>> >>>> >>> Thanks again for helping me out. >>>> >>> >>>> >>> >>>> >>> >>>> >>> >>>> >>> >>>> >>> On Sat, Apr 25, 2020 at 6:31 PM Christoph Junghans >>>> >>> <[email protected]> wrote: >>>> >>>> >>>> >>>> >>>> >>>> >>>> >>>> On Sat, Apr 25, 2020 at 15:36 Salman Bin Kashif >>>> >>>> <[email protected]> wrote: >>>> >>>>> >>>> >>>>> Thanks. The version I had installed manually or one available in my >>>> >>>>> cluster doesn't seem to work. Would you suggest any specific boost >>>> >>>>> installation? >>>> >>>> >>>> >>>> Try to install votca and its deps with Spack: >>>> >>>> https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#spack >>>> >>>> >>>> >>>> Christoph >>>> >>>> >>>> >>>>> >>>> >>>>> On Sat, Apr 25, 2020 at 4:58 PM Christoph Junghans >>>> >>>>> <[email protected]> wrote: >>>> >>>>>> >>>> >>>>>> On Sat, Apr 25, 2020 at 2:03 PM Salman Bin Kashif >>>> >>>>>> <[email protected]> wrote: >>>> >>>>>> > >>>> >>>>>> > Thank you. I tried the seI guess there may be another issue. I >>>> >>>>>> > used the following command: >>>> >>>>>> > >>>> >>>>>> > cmake -DBUILD_CSGAPPS=ON -DCMAKE_INSTALL_PREFIX=${prefix} >>>> >>>>>> > -DWITH_GMX=ON >>>> >>>>>> > -DGROMACS_INCLUDE_DIR=/home/sbinkas/software/gromacs-2018.3/include >>>> >>>>>> > >>>> >>>>>> > -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so >>>> >>>>>> > -DCMAKE_DISABLE_FIND_PACKAGE_FFTW3=ON >>>> >>>>>> > -DCMAKE_PREFIX_PATH=/home/sbinkas/software .. >>>> >>>>>> > >>>> >>>>>> > cmake command runs fine. >>>> >>>>>> > >>>> >>>>>> > make -j5 throws the error >>>> >>>>>> > >>>> >>>>>> > Error looks like: >>>> >>>>>> > >>>> >>>>>> > ../libtools/libvotca_tools.so.6: undefined reference to >>>> >>>>>> > `boost::program_options::option_description::format_name[abi:cxx11][ >>>> >>>>>> > 66%] Built target votca_csg >>>> >>>>>> This error means your boost was compiled with a different compiler >>>> >>>>>> and >>>> >>>>>> possibly has no C++-11 support enabled. >>>> >>>>>> >>>> >>>>>> Christoph >>>> >>>>>> >>>> >>>>>> > make: *** [all] Error 2 >>>> >>>>>> > >>>> >>>>>> > Am I missing something? >>>> >>>>>> > >>>> >>>>>> > In the meanwhile, I will try with option 1. >>>> >>>>>> > >>>> >>>>>> > On Sat, Apr 25, 2020 at 3:46 PM Salman Bin Kashif >>>> >>>>>> > <[email protected]> wrote: >>>> >>>>>> >> >>>> >>>>>> >> Thanks so much. I wiil try using the disable package option >>>> >>>>>> >> first. >>>> >>>>>> >> >>>> >>>>>> >> On Sat, Apr 25, 2020 at 2:09 PM Salman Bin Kashif >>>> >>>>>> >> <[email protected]> wrote: >>>> >>>>>> >>> >>>> >>>>>> >>> Following is the output of make VERBOSE-1 >>>> >>>>>> >>> >>>> >>>>>> >>> [sbinkas@node0170 build]$ make VERBOSE=1 >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -H/home/sbinkas/software/votca >>>> >>>>>> >>> -B/home/sbinkas/software/votca/build --check-build-system >>>> >>>>>> >>> CMakeFiles/Makefile.cmake 0 >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_progress_start >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles/progress.marks >>>> >>>>>> >>> make -f CMakeFiles/Makefile2 all >>>> >>>>>> >>> make[1]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/depend >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix >>>> >>>>>> >>> Makefiles" /home/sbinkas/software/votca >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/share/man >>>> >>>>>> >>> /home/sbinkas/software/votca/build >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man/CMakeFiles/votca_tools_manpages.dir/DependInfo.cmake >>>> >>>>>> >>> --color= >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make[2]: Nothing to be done for >>>> >>>>>> >>> `tools/share/man/CMakeFiles/votca_tools_manpages.dir/build'. >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> [ 0%] Built target votca_tools_manpages >>>> >>>>>> >>> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/depend >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix >>>> >>>>>> >>> Makefiles" /home/sbinkas/software/votca >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools >>>> >>>>>> >>> /home/sbinkas/software/votca/build >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake >>>> >>>>>> >>> --color= >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build/tools/src/libtools && >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake >>>> >>>>>> >>> -DTOP_SOURCE_DIR="/home/sbinkas/software/votca" >>>> >>>>>> >>> -DGIT_EXECUTABLE="/bin/git" -P >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/CMakeModules/gitversion.cmake >>>> >>>>>> >>> Current git revision is 98e27cd >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> [ 0%] Built target gitversion >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/depend >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix >>>> >>>>>> >>> Makefiles" /home/sbinkas/software/votca >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools >>>> >>>>>> >>> /home/sbinkas/software/votca/build >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake >>>> >>>>>> >>> --color= >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make[2]: Nothing to be done for >>>> >>>>>> >>> `tools/src/libtools/CMakeFiles/votca_tools.dir/build'. >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> [ 27%] Built target votca_tools >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/depend >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix >>>> >>>>>> >>> Makefiles" /home/sbinkas/software/votca >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools >>>> >>>>>> >>> /home/sbinkas/software/votca/build >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools/CMakeFiles/votca_property.dir/DependInfo.cmake >>>> >>>>>> >>> --color= >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make -f >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build >>>> >>>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> [ 28%] Building CXX object >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build/tools/src/tools && >>>> >>>>>> >>> /software/gcc/5.4.0/bin/g++ >>>> >>>>>> >>> -I/home/sbinkas/software/votca/tools/include >>>> >>>>>> >>> -I/home/sbinkas/software/votca/build/tools/include -isystem >>>> >>>>>> >>> /home/sbinkas/software/include/eigen3 -Wall -Wextra -Wpedantic >>>> >>>>>> >>> -Wshadow -Wconversion -O3 -DNDEBUG -std=c++14 -o >>>> >>>>>> >>> CMakeFiles/votca_property.dir/votca_property.cc.o -c >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc >>>> >>>>>> >>> In file included from >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/eigen.h:52:0, >>>> >>>>>> >>> from >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/property.h:21, >>>> >>>>>> >>> from >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/application.h:21, >>>> >>>>>> >>> from >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc:22: >>>> >>>>>> >>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: >>>> >>>>>> >>> fatal error: fftw3.h: No such file or directory >>>> >>>>>> >>> compilation terminated. >>>> >>>>>> >>> make[2]: *** >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o] >>>> >>>>>> >>> Error 1 >>>> >>>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make[1]: *** >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/all] Error 2 >>>> >>>>>> >>> make[1]: Leaving directory `/home/sbinkas/software/votca/build' >>>> >>>>>> >>> make: *** [all] Error 2 >>>> >>>>>> >>> >>>> >>>>>> >>> On Sat, Apr 25, 2020 at 1:59 PM Christoph Junghans >>>> >>>>>> >>> <[email protected]> wrote: >>>> >>>>>> >>>> >>>> >>>>>> >>>> >>>> >>>>>> >>>> >>>> >>>>>> >>>> On Sat, Apr 25, 2020 at 11:45 Salman Bin Kashif >>>> >>>>>> >>>> <[email protected]> wrote: >>>> >>>>>> >>>>> >>>> >>>>>> >>>>> I have attached the printed output from cmake command herewith >>>> >>>>>> >>>> >>>> >>>>>> >>>> thanks, please do me a favor and also attach the output of >>>> >>>>>> >>>> “make VERBOSE=1”. >>>> >>>>>> >>>>> >>>> >>>>>> >>>>> >>>> >>>>>> >>>>> On Sat, Apr 25, 2020 at 1:41 PM Christoph Junghans >>>> >>>>>> >>>>> <[email protected]> wrote: >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> On Sat, Apr 25, 2020 at 11:25 Salman Bin Kashif >>>> >>>>>> >>>>>> <[email protected]> wrote: >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> Thank you. That works too. Next error was encountered in >>>> >>>>>> >>>>>>> make -j5 command. >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: >>>> >>>>>> >>>>>>> fatal error: fftw3.h: No such file or directory >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> it seems the fftw3 dev package is missing! >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> Can you post the output of your CMake execution, what fftw3 >>>> >>>>>> >>>>>> found? >>>> >>>>>> >>>>>> >>>> >>>>>> >>>>>> Christoph >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> I didn't find fftw.h in the entire eigen folder though. I >>>> >>>>>> >>>>>>> am not sure which path should I provide then. >>>> >>>>>> >>>>>>> >>>> >>>>>> >>>>>>> On Sat, Apr 25, 2020 at 1:03 PM Christoph Junghans >>>> >>>>>> >>>>>>> <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >>>> >>>>>> >>>>>>>> On Sat, Apr 25, 2020 at 10:52 AM Salman Bin Kashif >>>> >>>>>> >>>>>>>> <[email protected]> wrote: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > Thank you. This suggestion works. The cmake command did >>>> >>>>>> >>>>>>>> > not throw any fatal error this time. >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > However, I would like to discuss some caveats: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > 1. Would TXT2TAGS not being found be an issue in later >>>> >>>>>> >>>>>>>> > steps? Like when running the simulation? It does suggest >>>> >>>>>> >>>>>>>> > optional. But I assume it may be used for generating xml >>>> >>>>>> >>>>>>>> > files during run. >>>> >>>>>> >>>>>>>> txt2tags is only used to build the manpage >>>> >>>>>> >>>>>>>> (documentation), so no issue here. >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > 2. Warning with run time library: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime search path for target >>>> >>>>>> >>>>>>>> > votca_tools because >>>> >>>>>> >>>>>>>> > files in some directories may conflict with libraries >>>> >>>>>> >>>>>>>> > in implicit >>>> >>>>>> >>>>>>>> > directories: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in /usr/lib64 may be >>>> >>>>>> >>>>>>>> > hidden by files in: >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib >>>> >>>>>> >>>>>>>> This error basically means there are two libexpat in your >>>> >>>>>> >>>>>>>> LD_LIBRARY_PATH. >>>> >>>>>> >>>>>>>> You tell CMake to explicitly use the one from >>>> >>>>>> >>>>>>>> /home/sbinkas/software/lib by add >>>> >>>>>> >>>>>>>> -DCMAKE_PREFIX_PATH=/home/sbinkas/software. >>>> >>>>>> >>>>>>>> >>>> >>>>>> >>>>>>>> Christoph >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > I kind of get where is it coming from. This >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib got added while installing >>>> >>>>>> >>>>>>>> > one of the dependencies. I don't remember which one to >>>> >>>>>> >>>>>>>> > be exact, but possibly it was from eigen3. So a conflict >>>> >>>>>> >>>>>>>> > may have arisen. Should I worry about it? >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > Again, I very much appreciate your help. >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > -Salman >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > Output: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > - The following OPTIONAL packages have been found: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > * Git >>>> >>>>>> >>>>>>>> > * FFTW3 >>>> >>>>>> >>>>>>>> > * UnixCommands >>>> >>>>>> >>>>>>>> > * PkgConfig >>>> >>>>>> >>>>>>>> > * HDF5 >>>> >>>>>> >>>>>>>> > * Doxygen >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > -- The following REQUIRED packages have been found: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > * EXPAT >>>> >>>>>> >>>>>>>> > * Threads >>>> >>>>>> >>>>>>>> > * Boost (required version >= 1.53.0) >>>> >>>>>> >>>>>>>> > * Eigen3 (required version >= 3.3.0) >>>> >>>>>> >>>>>>>> > * GROMACS (required version >= 2016) >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > -- The following OPTIONAL packages have not been found: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > * MKL >>>> >>>>>> >>>>>>>> > * TXT2TAGS >>>> >>>>>> >>>>>>>> > * CLANG_FORMAT (required version >= 7.0.1) >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > -- Configuring done >>>> >>>>>> >>>>>>>> > CMake Warning at tools/src/libtools/CMakeLists.txt:5 >>>> >>>>>> >>>>>>>> > (add_library): >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime search path for target >>>> >>>>>> >>>>>>>> > votca_tools because >>>> >>>>>> >>>>>>>> > files in some directories may conflict with libraries >>>> >>>>>> >>>>>>>> > in implicit >>>> >>>>>> >>>>>>>> > directories: >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in /usr/lib64 may be >>>> >>>>>> >>>>>>>> > hidden by files in: >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > Some of these libraries may not be found correctly. >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > -- Generating done >>>> >>>>>> >>>>>>>> > -- Build files have been written to: >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/votca/build >>>> >>>>>> >>>>>>>> > >>>> >>>>>> >>>>>>>> > On Sat, Apr 25, 2020 at 12:31 PM Christoph Junghans >>>> >>>>>> >>>>>>>> > <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >>>> >>>>>> >>>>>>>> >> On Sat, Apr 25, 2020 at 10:26 AM Salman Bin Kashif >>>> >>>>>> >>>>>>>> >> <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> > >>>> >>>>>> >>>>>>>> >> > This is the error associated with libgromacs: >>>> >>>>>> >>>>>>>> >> > >>>> >>>>>> >>>>>>>> >> > gmake[1]: *** No rule to make target >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/gromacs/lib/libgromacs.so', needed by >>>> >>>>>> >>>>>>>> >> > `cmTC_b3327 '. Stop. >>>> >>>>>> >>>>>>>> >> > 101 gmake[1]: Leaving directory >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/software/votca/build/CMakeFiles/CMakeTmp' >>>> >>>>>> >>>>>>>> >> > 102 gmake: *** [cmTC_b3327/fast] Error 2 >>>> >>>>>> >>>>>>>> >> In the CMake output it says, it is using >>>> >>>>>> >>>>>>>> >> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so, >>>> >>>>>> >>>>>>>> >> but now it >>>> >>>>>> >>>>>>>> >> is looking for >>>> >>>>>> >>>>>>>> >> `/home/sbinkas/gromacs/lib/libgromacs.so, you might >>>> >>>>>> >>>>>>>> >> want to help CMake >>>> >>>>>> >>>>>>>> >> by setting >>>> >>>>>> >>>>>>>> >> -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so. >>>> >>>>>> >>>>>>>> >> >>>> >>>>>> >>>>>>>> >> Christoph >>>> >>>>>> >>>>>>>> >> > >>>> >>>>>> >>>>>>>> >> > On Sat, Apr 25, 2020 at 12:12 PM Christoph Junghans >>>> >>>>>> >>>>>>>> >> > <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >>>> >>>>>> >>>>>>>> >> >> On Sat, Apr 25, 2020 at 8:53 AM Salman Bin Kashif >>>> >>>>>> >>>>>>>> >> >> <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > Thanks very much for being patient with me. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > I had installed eigen3 easier which incidentally >>>> >>>>>> >>>>>>>> >> >> > happen to be from the same source you pointed out. >>>> >>>>>> >>>>>>>> >> >> > Eigen is being read properly I assume. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > -- Found Eigen3: >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/eigen-eigen-67e894c6cd8f/build_dir >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > However, there are two more issues: >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > -- Could NOT find TXT2TAGS (missing: >>>> >>>>>> >>>>>>>> >> >> > TXT2TAGS_EXECUTABLE) >>>> >>>>>> >>>>>>>> >> >> > txt2tags not found, help cmake to find it by >>>> >>>>>> >>>>>>>> >> >> > setting TXT2TAGS_EXECUTABLE >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > I have provided the path to executable txt2tags >>>> >>>>>> >>>>>>>> >> >> > file in /home/software/txt2tags-2.6/txt2tags but >>>> >>>>>> >>>>>>>> >> >> > it still is not fould. However, the error was not >>>> >>>>>> >>>>>>>> >> >> > fatal due to it. >>>> >>>>>> >>>>>>>> >> >> Don't worry this one is optional. >>>> >>>>>> >>>>>>>> >> >> >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > The error was fatal due to not having been able to >>>> >>>>>> >>>>>>>> >> >> > read c++ version in gromacs library. It is >>>> >>>>>> >>>>>>>> >> >> > reaching to the libgromacs.so file though. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > The error message is as follows: >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so >>>> >>>>>> >>>>>>>> >> >> > - not found >>>> >>>>>> >>>>>>>> >> >> > CMake Error at >>>> >>>>>> >>>>>>>> >> >> > csg/CMakeModules/FindGROMACS.cmake:57 (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/sbinkas/software/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! >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > My version is 2018.3 >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > I have used this command for cmake: >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > cmake -DBUILD_CSGAPPS=ON >>>> >>>>>> >>>>>>>> >> >> > -DCMAKE_INSTALL_PREFIX=${prefix} -DWITH_GMX=ON .. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > Providing the path to include directory and >>>> >>>>>> >>>>>>>> >> >> > library also makes no difference. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > However, I would note a caveat. The gromacs >>>> >>>>>> >>>>>>>> >> >> > version I installed manually on cluster was >>>> >>>>>> >>>>>>>> >> >> > installed with -DGMX_MPI=OFF. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > But, the dependencies requirement suggests >>>> >>>>>> >>>>>>>> >> >> > gromacs-openmpi. Can that be a reason? >>>> >>>>>> >>>>>>>> >> >> Votca needs a non-mpi version, so that should be >>>> >>>>>> >>>>>>>> >> >> fine. You only need >>>> >>>>>> >>>>>>>> >> >> gromacs with mpi at runtime to do parallel >>>> >>>>>> >>>>>>>> >> >> simulations. >>>> >>>>>> >>>>>>>> >> >> Have a look at the end of >>>> >>>>>> >>>>>>>> >> >> /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log >>>> >>>>>> >>>>>>>> >> >> to see >>>> >>>>>> >>>>>>>> >> >> what is wrong with your libgromacs. >>>> >>>>>> >>>>>>>> >> >> >>>> >>>>>> >>>>>>>> >> >> >>>> >>>>>> >>>>>>>> >> >> > PS: I am talking about installation on cluster >>>> >>>>>> >>>>>>>> >> >> > now. On local machine Votca package got installed >>>> >>>>>> >>>>>>>> >> >> > using apt-get but as expected, the simulations >>>> >>>>>> >>>>>>>> >> >> > were super slow. >>>> >>>>>> >>>>>>>> >> >> Usually you can speed up the gromacs simulation part >>>> >>>>>> >>>>>>>> >> >> by running on all cores. >>>> >>>>>> >>>>>>>> >> >> >>>> >>>>>> >>>>>>>> >> >> Christoph >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > Thanks for all your help again. >>>> >>>>>> >>>>>>>> >> >> > >>>> >>>>>> >>>>>>>> >> >> > On Sat, Apr 25, 2020 at 9:41 AM Christoph Junghans >>>> >>>>>> >>>>>>>> >> >> > <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> On Sat, Apr 25, 2020 at 7:15 AM Salman Bin Kashif >>>> >>>>>> >>>>>>>> >> >> >> <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> > Okay. I will install a newer version manually >>>> >>>>>> >>>>>>>> >> >> >> > and apt-get consider the 3.3-beta1 version to >>>> >>>>>> >>>>>>>> >> >> >> > be the latest. >>>> >>>>>> >>>>>>>> >> >> >> That might help: >>>> >>>>>> >>>>>>>> >> >> >> https://askubuntu.com/questions/1068232/how-to-update-libeigen3-to-version-3-3-on-16-04-xenial >>>> >>>>>> >>>>>>>> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> > My linux version is: >>>> >>>>>> >>>>>>>> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> > Ubuntu 16.04.4 LTS >>>> >>>>>> >>>>>>>> >> >> >> Hmm, as the name suggests that Ubuntu is from >>>> >>>>>> >>>>>>>> >> >> >> 2016 and we will only >>>> >>>>>> >>>>>>>> >> >> >> support the latest LTS version, which currently >>>> >>>>>> >>>>>>>> >> >> >> is 18.04 (until later >>>> >>>>>> >>>>>>>> >> >> >> this month when 20.04 LTS is released). We just >>>> >>>>>> >>>>>>>> >> >> >> don't have the >>>> >>>>>> >>>>>>>> >> >> >> manpower to support anything but the latest >>>> >>>>>> >>>>>>>> >> >> >> versions of most Linux >>>> >>>>>> >>>>>>>> >> >> >> distributions. >>>> >>>>>> >>>>>>>> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> Plus, the gromacs version in 16.04 might be also >>>> >>>>>> >>>>>>>> >> >> >> too old to be used >>>> >>>>>> >>>>>>>> >> >> >> with VOTCA-1.6. >>>> >>>>>> >>>>>>>> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> Christoph >>>> >>>>>> >>>>>>>> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> > On Sat, Apr 25, 2020 at 9:10 AM Christoph >>>> >>>>>> >>>>>>>> >> >> >> > Junghans <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> On Fri, Apr 24, 2020 at 10:07 PM Salman Bin >>>> >>>>>> >>>>>>>> >> >> >> >> Kashif <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > Thanks again for answering my questions. >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > "What version do you have installed?" >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > For eigen3, I have installed the version >>>> >>>>>> >>>>>>>> >> >> >> >> > libeigen3-dev which is mentioned in the >>>> >>>>>> >>>>>>>> >> >> >> >> > dependencies section. The version >>>> >>>>>> >>>>>>>> >> >> >> >> > information for eigen3 is as follows: >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > libeigen3-dev is already the newest version >>>> >>>>>> >>>>>>>> >> >> >> >> > (3.3~beta1-2) >>>> >>>>>> >>>>>>>> >> >> >> >> Yes, and 3.3-beta1 is older than 3.3.0, so you >>>> >>>>>> >>>>>>>> >> >> >> >> need a newer version of eigen3. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> What Linux distribution are you using? >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> Christoph >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > -Salman >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > >>>> >>>>>> >>>>>>>> >> >> >> >> > On Sat, Apr 25, 2020 at 12:00 AM Christoph >>>> >>>>>> >>>>>>>> >> >> >> >> > Junghans <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> On Fri, Apr 24, 2020, 21:00 Salman Bin >>>> >>>>>> >>>>>>>> >> >> >> >> >> Kashif <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Thank you, Christoph. I now tried >>>> >>>>>> >>>>>>>> >> >> >> >> >>> installing v 1.6. I am trying on local >>>> >>>>>> >>>>>>>> >> >> >> >> >>> machine for now since it is easier to >>>> >>>>>> >>>>>>>> >> >> >> >> >>> install all the dependencies. >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Initially, my cmake version was old which >>>> >>>>>> >>>>>>>> >> >> >> >> >>> was 3.5.1 and on installing votca it was >>>> >>>>>> >>>>>>>> >> >> >> >> >>> throwing an error that minimum 3.10 >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version is required for cmake. Hence I >>>> >>>>>> >>>>>>>> >> >> >> >> >>> manually installed cmake version 3.16.5 >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> I verified cmake installation by checking >>>> >>>>>> >>>>>>>> >> >> >> >> >>> the cmake --version >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> However, on installing the votca back I >>>> >>>>>> >>>>>>>> >> >> >> >> >>> got the following error: >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> 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 >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> This error means the Eigen3 you have >>>> >>>>>> >>>>>>>> >> >> >> >> >> installed is too old. Eigen-3.3.0 got >>>> >>>>>> >>>>>>>> >> >> >> >> >> released back in Nov. 2016, so that isn't >>>> >>>>>> >>>>>>>> >> >> >> >> >> very new either. >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> What version do you have installed? >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Christoph >>>> >>>>>> >>>>>>>> >> >> >> >> >> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Would I have to install specific cmake >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version? >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> On Fri, Apr 24, 2020 at 9:10 PM Christoph >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Junghans <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Votca-1.4.1 was released back in Sept. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> 2017 and we don't really >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> support such old versions anymore. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> If you don't have a strong reason to use >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> v1.4.1 try to use Votca-1.6. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> see >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/votca/blob/master/README.md >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> On Fri, Apr 24, 2020 at 6:59 PM Salman >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Bin Kashif <[email protected]> wrote: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > I am trying to Install Votca on >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cluster. In have loaded the required >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > modules there. However, I am getting an >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > error in terms of finding the package.I >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > used the following command: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cmake -DCMAKE_INSTALL_PREFIX=${prefix} >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DWITH_FFTW=OFF -DWITH_SQLITE3=OFF .. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > The error message I get is: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following Boost libraries: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module 'gsl' >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'gsl' not found >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find GSL (missing: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > GSL_LIBRARY GSL_INCLUDE_DIR) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Intel(R) MKL could not be found. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL packages have >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > been found: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * PkgConfig >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * EXPAT >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Doxygen >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following REQUIRED packages have >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > been found: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Threads >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Boost (required version >= 1.39.0) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL packages have >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > not been found: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * GSL >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * MKL >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find TXT2TAGS (missing: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > TXT2TAGS_EXECUTABLE) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > txt2tags not found, help cmake to find >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > it by setting TXT2TAGS_EXECUTABLE >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following Boost libraries: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module 'libvotca_tools' >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'libvotca_tools' not found >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > CMake Error at >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (message): >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Could NOT find SQLITE3 (missing: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > SQLITE3_INCLUDE_DIR) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Call Stack (most recent call first): >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (_FPHSA_FAILURE_MESSAGE) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindSQLITE3.cmake:34 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package_handle_standard_args) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindVOTCA_TOOLS.cmake:32 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeLists.txt:83 (find_package) >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Usually WITH_SQLITE3=OFF should disable >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> the search for sqlite3, >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> something funky is going on here as L32 >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> in v1.4.1 isn't actually >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> checking for sqlite3: >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/csg/blob/v1.4.1/CMakeModules/FindVOTCA_CSG.cmake >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Please check you are using the correct >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> version of csg. >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Christoph >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Configuring incomplete, errors >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > occurred! >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeOutput.log". >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeError.log". >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 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/187cdc4c-6526-4716-8532-d60341aec7a1%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/CAHG27e5T9%2BYxURMfUrr8nVyERKqD1yMGGRMONw09eNeUggHNew%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/CAFwyQHy-N%3DpNKX4tQ-KXSU6Aghh23Af%2Bg_M1pJiAB8KsQAi-UQ%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/CAHG27e4RwoWm-NDRSYAZPzycT%3DKAoOnK-HZ8JYVCC0Ej5X_%2BEA%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/CAFwyQHwpcxE%3D%3DZK%3D2Udw9fSFpn3d2rkCk1COVSpY5MaDQ_TpCw%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/CAHG27e7T7i1nF%3DJj_O4aPEJh6JmEomSn_mLn2kRXW9Q_N7fq%2Bg%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/CAFwyQHzzXw%2ByX-ggrOJpXS7p1y0NoWpYrT658Bky%2B9_UW3Kneg%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/CAHG27e5bXjZrLsJQUBTRAE3T%2BMs4Unrk3SzCzUp_ZZYCHXXnCA%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/CAFwyQHy91W4YdUGKiYrispvdjrfSQhSFHKrWMubs4X8uDGexTQ%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/CAHG27e7KT6hGWYuOTO%3DwVTkgpBG9DWQWes7FQ8DmB%3DexmZ0x0g%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/CAFwyQHzq6TrBChPWMEdpKKid8CoLLbb555weSia_SHzx4tX%3D5A%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/CAHG27e7mfQb%2BC5Cfq2RtFtzZiNDHXNeAR8rFqzYq%2BbAg1SGjqw%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/CAFwyQHy4vWM9Ceaw5scKKeY-fJd0kMBPYziKsLw6qarkNS%3DR9w%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/CAHG27e4dei82q8VEfajeWidKeRE4m%2BC0h9haLw6j_7qdQ60ixQ%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/CAFwyQHyvibXKzOp4e4ig-Lv331HkdZ2X9Titsjvt_ooMiqrQPg%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/CAHG27e7MxFV6fc2WDU0%3D8%2BL%3D%2B4mgaZr4LZ6APYdEqYmtsmmJpA%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/CAFwyQHym1V1DDWnoqELvtNPbFE%3D%2B7KSTE-RCKM2aVArgF5YdRw%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/CAHG27e4gh80z%3DUPL8nydGrEm3QV0HqRzYm7cozObdZJZR1QZLA%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/CAFwyQHwt0yXzKSOfqzkxmHsda6x2H5bkUrNqQm-5PyGUNX2Q6w%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/CAHG27e7fxS5eBc3B0%2BY2kNVEquJwkJpF3vkfZSFQDE6aPy-6BQ%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/CAFwyQHy8EPGUnz66WC74EXCrpkAyZ4UJjS6gjOcXZu758i-KUQ%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/CAHG27e7JGVgFqQKLgvsGXnyAtBJd8JP-L8L9nJ4tcKjm7c4z5Q%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/CAFwyQHycbw9%3DjVO_a54J%3D3_R9HKCvdZ6rxDhKDGjORReMOJD-A%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/CAHG27e6mGSmVE%2BmGn4SRmNoZ1t31nmqg2-vZ16BuFFt5-GWWcw%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/CAFwyQHziUznLvB%3DpBhAM_SnEn2rTCXdtLuP5Ag4aL5AS6Cfq%3Dw%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/CAHG27e61KdB3HW%2Bk8vBAHMPQEgutAmtmHQ26t%3DpF_xwY6zBzEQ%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/CAFwyQHwM2v-Qw5SBsLY78bFautoLpZSSbO1fqpwg-kFbwzn3vA%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/CAHG27e4NkODKOYSGLX1N480L3wudMzbvRjS39imLc-0dRyNXNg%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/CAFwyQHzd_%3DedFkPH7i2mOaaLT_bpeGqrA2PRMDmMstxvNMBA%2BA%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/CAHG27e5NLf-PyAqvvj2-%3DcetiKMte-EMAkY%2BBuz%2BsJPQ5SGd7w%40mail.gmail.com.
