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.
