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.
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 -- 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/CAHG27e4N9s8JG2uCE25u9%2Bo2gmXTB7db%3DuJGqGEoUaRU8uX9tQ%40mail.gmail.com.
