On Mon, Apr 27, 2020 at 12:44 PM Salman Bin Kashif <[email protected]> wrote: > > Thank you. Since I am using Spack installation, should I just update the > votca-csg package? Well, it is just an issue description, we are still working on the fix. If you need the relative entropy right now, you will have to use VOTCA 1.5.1
Christoph > > On Mon, Apr 27, 2020 at 2:36 PM Christoph Junghans <[email protected]> wrote: >> >> On Mon, Apr 27, 2020 at 8:08 AM Christoph Junghans <[email protected]> >> wrote: >> > >> > On Mon, Apr 27, 2020 at 7:11 AM Christoph Junghans <[email protected]> >> > wrote: >> > > >> > > On Mon, Apr 27, 2020 at 6:54 AM Salman Bin Kashif <[email protected]> >> > > wrote: >> > > > >> > > > Alright. That makes sense. >> > > > >> > > > I encountered another an issue in running re tutorial for spce using >> > > > the default files. The error message suggests: >> > > > >> > > > Updating parameters >> > > > an error occurred: >> > > > Hessian NOT a positive definite! >> > > > This can be a result of poor initial guess or ill-suited CG potential >> > > > settings or poor CG sampling. >> > > > >> > > > The potential file to modify will be cg.param.init, right? Or is >> > > > there something else I may be missing? >> > > The error message says it all, it could be cg.param.init or you might >> > > need to run longer iterations. >> > Ok, I see what you mean now in the spce/re tutorial, let me have a look. >> https://github.com/votca/csg-tutorials/issues/81 >> >> > >> > Christoph >> > > >> > > Christoph >> > > > >> > > > >> > > > >> > > > >> > > > On Mon, Apr 27, 2020 at 8:15 AM Christoph Junghans >> > > > <[email protected]> wrote: >> > > >> >> > > >> >> > > >> >> > > >> On Mon, Apr 27, 2020, 05:53 Salman Bin Kashif <[email protected]> >> > > >> wrote: >> > > >>> >> > > >>> Maybe this is the command for running CSG potential: >> > > >>> >> > > >>> csg_call --options fmatch.xml --ia-name CG-CG --ia-type non-bonded >> > > >>> convert_potential gromacs --clean input.pot table_CG_CG.xvg # calls >> > > >>> convert_potential gromacs. Unsampled regions for distances smaller >> > > >>> than the min value are extrapolated. >> > > >> >> > > >> The core function of this command is "convert_potential gromacs", >> > > >> which will convert "input.pot" (a VOTCA style potential) to >> > > >> table_CG_CG.xvg (a gromacs style table). >> > > >> All the other things are just options. >> > > >> (see "csg_call --help") >> > > >> >> > > >> Christoph >> > > >> >> > > >>> On Mon, Apr 27, 2020 at 7:49 AM Salman Bin Kashif >> > > >>> <[email protected]> wrote: >> > > >>>> >> > > >>>> Thanks. Sorry for my ignorance as I am new to this package. I am >> > > >>>> not sure if there is already a script to run simulation with CG >> > > >>>> potential. >> > > >>>> >> > > >>>> If there is not, I am assuming the following can work: >> > > >>>> >> > > >>>> Use the mdp file from IBI, and supply the table generated in FM as >> > > >>>> user defined potential using appropriate GROMACS syntax? >> > > >>>> >> > > >>>> >> > > >>>> >> > > >>>> On Mon, Apr 27, 2020 at 7:41 AM Christoph Junghans >> > > >>>> <[email protected]> wrote: >> > > >>>>> >> > > >>>>> >> > > >>>>> >> > > >>>>> On Mon, Apr 27, 2020 at 05:26 Salman Bin Kashif >> > > >>>>> <[email protected]> wrote: >> > > >>>>>> >> > > >>>>>> Thanks again. In the csg-tutorials force matching, I am not sure >> > > >>>>>> what tool or file to use to calculate the final RDF. I see the >> > > >>>>>> CG-CG potential file but not sure where to calculate the RDF from. >> > > >>>>> >> > > >>>>> You will have to run a course-grained simulation with potential >> > > >>>>> and calculate the red from that. >> > > >>>>> >> > > >>>>>> >> > > >>>>>> In IBI, a CG-CG dist file is created at each step and that can be >> > > >>>>>> used to compare RDF with atomistic, right? >> > > >>>>> >> > > >>>>> correct! >> > > >>>>> >> > > >>>>> You can use the files to run a simulation with the force-matched >> > > >>>>> potential. >> > > >>>>> >> > > >>>>> Christoph >> > > >>>>>> >> > > >>>>>> >> > > >>>>>> On Sun, Apr 26, 2020 at 7:14 PM Christoph Junghans >> > > >>>>>> <[email protected]> wrote: >> > > >>>>>>> >> > > >>>>>>> >> > > >>>>>>> >> > > >>>>>>> On Sun, Apr 26, 2020 at 17:00 Christoph Junghans >> > > >>>>>>> <[email protected]> wrote: >> > > >>>>>>>> >> > > >>>>>>>> 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] >> > > >>>>>>> >> > > >>>>>>> https://github.com/spack/spack/pull/16315 >> > > >>>>>>> >> > > >>>>>>> Should be automatic in spack soon. >> > > >>>>>>>> >> > > >>>>>>>> >> > > >>>>>>>> >> > > >>>>>>>> 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 >> > > >> >> > > >> -- >> > > >> 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/CAHG27e4TDga2pQ-0tt17BQErUq1W9rBaKMRPT7VpcUOL-2HzRw%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/CAFwyQHzYi_tVpGiuZFaZO%3DV0M9gKF6HnCDZ74saZRESvxMV73A%40mail.gmail.com. >> > > >> > > >> > > >> > > -- >> > > Christoph Junghans >> > > Web: http://www.compphys.de >> > >> > >> > >> > -- >> > Christoph Junghans >> > Web: http://www.compphys.de >> >> >> >> -- >> 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/CAHG27e7PgHx_Yh-g3Bh8gf1pK8qTmfNAVisQjASwGV2fPR2-5w%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/CAFwyQHwwbXp-KScHAESR-tf7k3dyOAxw6qv%2BUj_mzUtDmceEDw%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/CAHG27e5_wpmUDkONeoSFDFYF4dKK2L3OPMFO6K16Vbx-kE0eTQ%40mail.gmail.com.
