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.
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 -- 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/CAHG27e4VmmynxL9C_nbg9GR-sNY42uT5s8h3kpY55v7apbJ3Cg%40mail.gmail.com.
