On Mon, Apr 27, 2020 at 8:08 AM Christoph Junghans <[email protected]> wrote: > > On Mon, Apr 27, 2020 at 7:11 AM Christoph Junghans <[email protected]> wrote: > > > > On Mon, Apr 27, 2020 at 6:54 AM Salman Bin Kashif <[email protected]> > > wrote: > > > > > > Alright. That makes sense. > > > > > > I encountered another an issue in running re tutorial for spce using the > > > default files. The error message suggests: > > > > > > Updating parameters > > > an error occurred: > > > Hessian NOT a positive definite! > > > This can be a result of poor initial guess or ill-suited CG potential > > > settings or poor CG sampling. > > > > > > The potential file to modify will be cg.param.init, right? Or is there > > > something else I may be missing? > > The error message says it all, it could be cg.param.init or you might > > need to run longer iterations. > Ok, I see what you mean now in the spce/re tutorial, let me have a look. https://github.com/votca/csg-tutorials/issues/81
> > Christoph > > > > Christoph > > > > > > > > > > > > > > > On Mon, Apr 27, 2020 at 8:15 AM Christoph Junghans <[email protected]> > > > wrote: > > >> > > >> > > >> > > >> On Mon, Apr 27, 2020, 05:53 Salman Bin Kashif <[email protected]> > > >> wrote: > > >>> > > >>> Maybe this is the command for running CSG potential: > > >>> > > >>> csg_call --options fmatch.xml --ia-name CG-CG --ia-type non-bonded > > >>> convert_potential gromacs --clean input.pot table_CG_CG.xvg # calls > > >>> convert_potential gromacs. Unsampled regions for distances smaller than > > >>> the min value are extrapolated. > > >> > > >> The core function of this command is "convert_potential gromacs", which > > >> will convert "input.pot" (a VOTCA style potential) to table_CG_CG.xvg (a > > >> gromacs style table). > > >> All the other things are just options. > > >> (see "csg_call --help") > > >> > > >> Christoph > > >> > > >>> On Mon, Apr 27, 2020 at 7:49 AM Salman Bin Kashif > > >>> <[email protected]> wrote: > > >>>> > > >>>> Thanks. Sorry for my ignorance as I am new to this package. I am not > > >>>> sure if there is already a script to run simulation with CG potential. > > >>>> > > >>>> If there is not, I am assuming the following can work: > > >>>> > > >>>> Use the mdp file from IBI, and supply the table generated in FM as > > >>>> user defined potential using appropriate GROMACS syntax? > > >>>> > > >>>> > > >>>> > > >>>> On Mon, Apr 27, 2020 at 7:41 AM Christoph Junghans > > >>>> <[email protected]> wrote: > > >>>>> > > >>>>> > > >>>>> > > >>>>> On Mon, Apr 27, 2020 at 05:26 Salman Bin Kashif > > >>>>> <[email protected]> wrote: > > >>>>>> > > >>>>>> Thanks again. In the csg-tutorials force matching, I am not sure > > >>>>>> what tool or file to use to calculate the final RDF. I see the CG-CG > > >>>>>> potential file but not sure where to calculate the RDF from. > > >>>>> > > >>>>> You will have to run a course-grained simulation with potential and > > >>>>> calculate the red from that. > > >>>>> > > >>>>>> > > >>>>>> In IBI, a CG-CG dist file is created at each step and that can be > > >>>>>> used to compare RDF with atomistic, right? > > >>>>> > > >>>>> correct! > > >>>>> > > >>>>> You can use the files to run a simulation with the force-matched > > >>>>> potential. > > >>>>> > > >>>>> Christoph > > >>>>>> > > >>>>>> > > >>>>>> On Sun, Apr 26, 2020 at 7:14 PM Christoph Junghans > > >>>>>> <[email protected]> wrote: > > >>>>>>> > > >>>>>>> > > >>>>>>> > > >>>>>>> On Sun, Apr 26, 2020 at 17:00 Christoph Junghans > > >>>>>>> <[email protected]> wrote: > > >>>>>>>> > > >>>>>>>> On Sun, Apr 26, 2020 at 3:51 PM Salman Bin Kashif > > >>>>>>>> <[email protected]> wrote: > > >>>>>>>> > > > >>>>>>>> > Thanks. spack version seems to work fine. > > >>>>>>>> > > > >>>>>>>> > However, I have one more question from the spce ibi tutorial. I > > >>>>>>>> > have run the rus.sh and Extarct_Energies.sh from atomistic > > >>>>>>>> > folder successfully which means that it has a reference > > >>>>>>>> > trajectory.vi > > >>>>>>>> > > > >>>>>>>> > On running the run.sh file the simulation throws an error that > > >>>>>>>> > Group cur-off scheme cannot be used with OpenMP threads. > > >>>>>>>> > > > >>>>>>>> > If I set scheme to Verlet, it is asking to change from > > >>>>>>>> > Coulomb-type User and vdw-type user to cut-off or PME which > > >>>>>>>> > might not be right as parameters should be generated from > > >>>>>>>> > tabulated values. > > >>>>>>>> > > >>>>>>>> Ah, I think I know what this is. > > >>>>>>>> > > >>>>>>>> Can you see what gromacs version spack installed? > > >>>>>>>> (spack find -p gromacs) > > >>>>>>>> > > >>>>>>>> If is it 2020 or newer, you will have rebuild votca-csg with > > >>>>>>>> gromacs-2019. > > >>>>>>>> $ spack uninstall votca-csg > > >>>>>>>> $ spack install [email protected] ^[email protected] > > >>>>>>> > > >>>>>>> https://github.com/spack/spack/pull/16315 > > >>>>>>> > > >>>>>>> Should be automatic in spack soon. > > >>>>>>>> > > >>>>>>>> > > >>>>>>>> > > >>>>>>>> Background is that gromacs-2020 has no support for tabulated > > >>>>>>>> interactions (see > > >>>>>>>> https://gitlab.com/gromacs/gromacs/-/issues/1347), > > >>>>>>>> which you need for coarse-graining. Our cmake prints out a warning, > > >>>>>>>> but spack makes it easy to overlook it. Hopefully tabulated > > >>>>>>>> interactions will be back in gromacs-2021, but it won't hurt to > > >>>>>>>> comment on the gromacs isse. > > >>>>>>>> > > >>>>>>>> Christoph > > >>>>>>>> > > >>>>>>>> Christoph > > >>>>>>>> > > > >>>>>>>> > I am not sure what is wrong in implementation that it is asling > > >>>>>>>> > for openmp > > >>>>>>>> > > > >>>>>>>> > I have sourced > > >>>>>>>> > > > >>>>>>>> > spack load [email protected] > > >>>>>>>> > spack load [email protected] > > >>>>>>>> > > > >>>>>>>> > > > >>>>>>>> > > > >>>>>>>> > On Sun, Apr 26, 2020 at 5:23 PM Christoph Junghans > > >>>>>>>> > <[email protected]> wrote: > > >>>>>>>> >> > > >>>>>>>> >> > > >>>>>>>> >> > > >>>>>>>> >> On Sun, Apr 26, 2020 at 15:07 Salman Bin Kashif > > >>>>>>>> >> <[email protected]> wrote: > > >>>>>>>> >>> > > >>>>>>>> >>> Ok. I will try reinstalling with second option as providing > > >>>>>>>> >>> path doesn't seem to work. > > >>>>>>>> >> > > >>>>>>>> >> make sure you use the actual location in LD_LIBRARY_PATH if you > > >>>>>>>> >> are using tcsh instead of bash you well need to use setenv > > >>>>>>>> >> instead of the export command. You can also add the path to > > >>>>>>>> >> your VOTRARC. > > >>>>>>>> >> > > >>>>>>>> >> > > >>>>>>>> >>> > > >>>>>>>> >>> Secondly, I has installed votca using spack. But I am not sure > > >>>>>>>> >>> where to source it from. Can you let me know the probable file > > >>>>>>>> >>> location. I can try that first > > >>>>>>>> >> > > >>>>>>>> >> Just run “ spack find -p votca-csg” and it will show the path. > > >>>>>>>> >> > > >>>>>>>> >> Christoph > > >>>>>>>> >>> > > >>>>>>>> >>> > > >>>>>>>> >>> On Sun, Apr 26, 2020 at 4:33 PM Christoph Junghans > > >>>>>>>> >>> <[email protected]> wrote: > > >>>>>>>> >>>> > > >>>>>>>> >>>> On Sun, Apr 26, 2020 at 2:20 PM Salman Bin Kashif > > >>>>>>>> >>>> <[email protected]> wrote: > > >>>>>>>> >>>> > > > >>>>>>>> >>>> > I am getting an error on running csg map > > >>>>>>>> >>>> > > > >>>>>>>> >>>> > csg_map: error while loading shared libraries: > > >>>>>>>> >>>> > libboost_program_options.so.1.55.0: cannot open shared > > >>>>>>>> >>>> > object file: No such file or directory > > >>>>>>>> >>>> > > > >>>>>>>> >>>> > I have installed a boost version manually in the folder > > >>>>>>>> >>>> > /home/sbinkas/ > > >>>>>>>> >>>> Try to add the path where > > >>>>>>>> >>>> libboost_program_options.so.1.55.0.so lives > > >>>>>>>> >>>> to your LD_LIBRARY_PATH, e.g. > > >>>>>>>> >>>> export > > >>>>>>>> >>>> LD_LIBRARY_PATH="/home/sbinkas/boost/lib64:${LD_LIBRARY_PATH}" > > >>>>>>>> >>>> (you might want to add that line to your ~/.bashrc, so you > > >>>>>>>> >>>> don't have > > >>>>>>>> >>>> to do it each time you login. > > >>>>>>>> >>>> > > >>>>>>>> >>>> Alternatively, you can build VOTCA with > > >>>>>>>> >>>> -DENABLE_RPATH_INJECT=ON. > > >>>>>>>> >>>> > > >>>>>>>> >>>> Christoph > > >>>>>>>> >>>> > > > >>>>>>>> >>>> > I have sourced VOTCARC.bash > > >>>>>>>> >>>> > > > >>>>>>>> >>>> > On Sat, Apr 25, 2020 at 6:57 PM Christoph Junghans > > >>>>>>>> >>>> > <[email protected]> wrote: > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> On Sat, Apr 25, 2020 at 16:49 Salman Bin Kashif > > >>>>>>>> >>>> >> <[email protected]> wrote: > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> Hey Christoph, > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> Installing a different version of boost as well as hd5 > > >>>>>>>> >>>> >>> seemed to have worked in eliminating erorr (hd5 > > >>>>>>>> >>>> >>> associated error showed up later). The software got > > >>>>>>>> >>>> >>> installed till final step (make install) without throwing > > >>>>>>>> >>>> >>> any fatal error precisely at the same point when your > > >>>>>>>> >>>> >>> message was received. Would you recommend spack option > > >>>>>>>> >>>> >>> right away or if the current installation throw errors > > >>>>>>>> >>>> >>> during running the tutorials? > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> I would like to note one thing: > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> In navigating to csg, git checkout for/stable/fftw_fix > > >>>>>>>> >>>> >>> was not being shown as available options. Available > > >>>>>>>> >>>> >>> options were master, stable and various versions. I then > > >>>>>>>> >>>> >>> noticed that you made changes in the tools folder from > > >>>>>>>> >>>> >>> the pull link you sent. I hence tried git checkout > > >>>>>>>> >>>> >>> fpr/stable/fftw_fix and it took me to a different branch, > > >>>>>>>> >>>> >>> and I also manually checked for the changes in the > > >>>>>>>> >>>> >>> modules you mentioned. Hence, it looks like the changes > > >>>>>>>> >>>> >>> have to be made in the tools folder. Still, I want to > > >>>>>>>> >>>> >>> confirm this change with you to make sure that it doesn't > > >>>>>>>> >>>> >>> come to bite me later. > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> Not sure what happened here, but don’t worrying it will be > > >>>>>>>> >>>> >> part of stable soon! And if the build worked you should be > > >>>>>>>> >>>> >> good to go, FFTW is only used for calculate correlation > > >>>>>>>> >>>> >> functions, if you build without it you get a slightly > > >>>>>>>> >>>> >> slower version from Eigen3. > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> I have another question: > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> Which file would we need to source for loading VOTCA, > > >>>>>>>> >>>> >>> like GMXRC of Gromacs. Or would we need to do something > > >>>>>>>> >>>> >>> else to make use of VOTCA functions. > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> You need to source GMXRC and VOTCARC. > > >>>>>>>> >>>> >> > > >>>>>>>> >>>> >> Christoph > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> Thanks again for helping me out. > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> > > >>>>>>>> >>>> >>> On Sat, Apr 25, 2020 at 6:31 PM Christoph Junghans > > >>>>>>>> >>>> >>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>> On Sat, Apr 25, 2020 at 15:36 Salman Bin Kashif > > >>>>>>>> >>>> >>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>> > > >>>>>>>> >>>> >>>>> Thanks. The version I had installed manually or one > > >>>>>>>> >>>> >>>>> available in my cluster doesn't seem to work. Would you > > >>>>>>>> >>>> >>>>> suggest any specific boost installation? > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>> Try to install votca and its deps with Spack: > > >>>>>>>> >>>> >>>> https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#spack > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>> Christoph > > >>>>>>>> >>>> >>>> > > >>>>>>>> >>>> >>>>> > > >>>>>>>> >>>> >>>>> On Sat, Apr 25, 2020 at 4:58 PM Christoph Junghans > > >>>>>>>> >>>> >>>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> > > >>>>>>>> >>>> >>>>>> On Sat, Apr 25, 2020 at 2:03 PM Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > Thank you. I tried the seI guess there may be > > >>>>>>>> >>>> >>>>>> > another issue. I used the following command: > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > cmake -DBUILD_CSGAPPS=ON > > >>>>>>>> >>>> >>>>>> > -DCMAKE_INSTALL_PREFIX=${prefix} -DWITH_GMX=ON > > >>>>>>>> >>>> >>>>>> > -DGROMACS_INCLUDE_DIR=/home/sbinkas/software/gromacs-2018.3/include > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > > >>>>>>>> >>>> >>>>>> > -DCMAKE_DISABLE_FIND_PACKAGE_FFTW3=ON > > >>>>>>>> >>>> >>>>>> > -DCMAKE_PREFIX_PATH=/home/sbinkas/software .. > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > cmake command runs fine. > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > make -j5 throws the error > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > Error looks like: > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > ../libtools/libvotca_tools.so.6: undefined reference > > >>>>>>>> >>>> >>>>>> > to > > >>>>>>>> >>>> >>>>>> > `boost::program_options::option_description::format_name[abi:cxx11][ > > >>>>>>>> >>>> >>>>>> > 66%] Built target votca_csg > > >>>>>>>> >>>> >>>>>> This error means your boost was compiled with a > > >>>>>>>> >>>> >>>>>> different compiler and > > >>>>>>>> >>>> >>>>>> possibly has no C++-11 support enabled. > > >>>>>>>> >>>> >>>>>> > > >>>>>>>> >>>> >>>>>> Christoph > > >>>>>>>> >>>> >>>>>> > > >>>>>>>> >>>> >>>>>> > make: *** [all] Error 2 > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > Am I missing something? > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > In the meanwhile, I will try with option 1. > > >>>>>>>> >>>> >>>>>> > > > >>>>>>>> >>>> >>>>>> > On Sat, Apr 25, 2020 at 3:46 PM Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> > <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >> > > >>>>>>>> >>>> >>>>>> >> Thanks so much. I wiil try using the disable > > >>>>>>>> >>>> >>>>>> >> package option first. > > >>>>>>>> >>>> >>>>>> >> > > >>>>>>>> >>>> >>>>>> >> On Sat, Apr 25, 2020 at 2:09 PM Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> Following is the output of make VERBOSE-1 > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> [sbinkas@node0170 build]$ make VERBOSE=1 > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake > > >>>>>>>> >>>> >>>>>> >>> -H/home/sbinkas/software/votca > > >>>>>>>> >>>> >>>>>> >>> -B/home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>> --check-build-system CMakeFiles/Makefile.cmake 0 > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E > > >>>>>>>> >>>> >>>>>> >>> cmake_progress_start > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/CMakeFiles/progress.marks > > >>>>>>>> >>>> >>>>>> >>> make -f CMakeFiles/Makefile2 all > > >>>>>>>> >>>> >>>>>> >>> make[1]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/depend > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends > > >>>>>>>> >>>> >>>>>> >>> "Unix Makefiles" /home/sbinkas/software/votca > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/share/man > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/share/man/CMakeFiles/votca_tools_manpages.dir/DependInfo.cmake > > >>>>>>>> >>>> >>>>>> >>> --color= > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make[2]: Nothing to be done for > > >>>>>>>> >>>> >>>>>> >>> `tools/share/man/CMakeFiles/votca_tools_manpages.dir/build'. > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> [ 0%] Built target votca_tools_manpages > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/depend > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends > > >>>>>>>> >>>> >>>>>> >>> "Unix Makefiles" /home/sbinkas/software/votca > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake > > >>>>>>>> >>>> >>>>>> >>> --color= > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/gitversion.dir/build > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> cd > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > > >>>>>>>> >>>> >>>>>> >>> && /software/cmake/3.10.0/bin/cmake > > >>>>>>>> >>>> >>>>>> >>> -DTOP_SOURCE_DIR="/home/sbinkas/software/votca" > > >>>>>>>> >>>> >>>>>> >>> -DGIT_EXECUTABLE="/bin/git" -P > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/CMakeModules/gitversion.cmake > > >>>>>>>> >>>> >>>>>> >>> Current git revision is 98e27cd > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> [ 0%] Built target gitversion > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/depend > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends > > >>>>>>>> >>>> >>>>>> >>> "Unix Makefiles" /home/sbinkas/software/votca > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/libtools > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake > > >>>>>>>> >>>> >>>>>> >>> --color= > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/src/libtools/CMakeFiles/votca_tools.dir/build > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make[2]: Nothing to be done for > > >>>>>>>> >>>> >>>>>> >>> `tools/src/libtools/CMakeFiles/votca_tools.dir/build'. > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> [ 27%] Built target votca_tools > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/depend > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> cd /home/sbinkas/software/votca/build && > > >>>>>>>> >>>> >>>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_depends > > >>>>>>>> >>>> >>>>>> >>> "Unix Makefiles" /home/sbinkas/software/votca > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools/CMakeFiles/votca_property.dir/DependInfo.cmake > > >>>>>>>> >>>> >>>>>> >>> --color= > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make -f > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build.make > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/build > > >>>>>>>> >>>> >>>>>> >>> make[2]: Entering directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> [ 28%] Building CXX object > > >>>>>>>> >>>> >>>>>> >>> tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o > > >>>>>>>> >>>> >>>>>> >>> cd > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/build/tools/src/tools > > >>>>>>>> >>>> >>>>>> >>> && /software/gcc/5.4.0/bin/g++ > > >>>>>>>> >>>> >>>>>> >>> -I/home/sbinkas/software/votca/tools/include > > >>>>>>>> >>>> >>>>>> >>> -I/home/sbinkas/software/votca/build/tools/include > > >>>>>>>> >>>> >>>>>> >>> -isystem /home/sbinkas/software/include/eigen3 > > >>>>>>>> >>>> >>>>>> >>> -Wall -Wextra -Wpedantic -Wshadow -Wconversion -O3 > > >>>>>>>> >>>> >>>>>> >>> -DNDEBUG -std=c++14 -o > > >>>>>>>> >>>> >>>>>> >>> CMakeFiles/votca_property.dir/votca_property.cc.o > > >>>>>>>> >>>> >>>>>> >>> -c > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc > > >>>>>>>> >>>> >>>>>> >>> In file included from > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/eigen.h:52:0, > > >>>>>>>> >>>> >>>>>> >>> from > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/property.h:21, > > >>>>>>>> >>>> >>>>>> >>> from > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/include/votca/tools/application.h:21, > > >>>>>>>> >>>> >>>>>> >>> from > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc:22: > > >>>>>>>> >>>> >>>>>> >>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: > > >>>>>>>> >>>> >>>>>> >>> fatal error: fftw3.h: No such file or directory > > >>>>>>>> >>>> >>>>>> >>> compilation terminated. > > >>>>>>>> >>>> >>>>>> >>> make[2]: *** > > >>>>>>>> >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o] > > >>>>>>>> >>>> >>>>>> >>> Error 1 > > >>>>>>>> >>>> >>>>>> >>> make[2]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make[1]: *** > > >>>>>>>> >>>> >>>>>> >>> [tools/src/tools/CMakeFiles/votca_property.dir/all] > > >>>>>>>> >>>> >>>>>> >>> Error 2 > > >>>>>>>> >>>> >>>>>> >>> make[1]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>> `/home/sbinkas/software/votca/build' > > >>>>>>>> >>>> >>>>>> >>> make: *** [all] Error 2 > > >>>>>>>> >>>> >>>>>> >>> > > >>>>>>>> >>>> >>>>>> >>> On Sat, Apr 25, 2020 at 1:59 PM Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> On Sat, Apr 25, 2020 at 11:45 Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>> > > >>>>>>>> >>>> >>>>>> >>>>> I have attached the printed output from cmake > > >>>>>>>> >>>> >>>>>> >>>>> command herewith > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> thanks, please do me a favor and also attach the > > >>>>>>>> >>>> >>>>>> >>>> output of “make VERBOSE=1”. > > >>>>>>>> >>>> >>>>>> >>>>> > > >>>>>>>> >>>> >>>>>> >>>>> > > >>>>>>>> >>>> >>>>>> >>>>> On Sat, Apr 25, 2020 at 1:41 PM Christoph > > >>>>>>>> >>>> >>>>>> >>>>> Junghans <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> On Sat, Apr 25, 2020 at 11:25 Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> Thank you. That works too. Next error was > > >>>>>>>> >>>> >>>>>> >>>>>>> encountered in make -j5 command. > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: > > >>>>>>>> >>>> >>>>>> >>>>>>> fatal error: fftw3.h: No such file or > > >>>>>>>> >>>> >>>>>> >>>>>>> directory > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> it seems the fftw3 dev package is missing! > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> Can you post the output of your CMake > > >>>>>>>> >>>> >>>>>> >>>>>> execution, what fftw3 found? > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> I didn't find fftw.h in the entire eigen > > >>>>>>>> >>>> >>>>>> >>>>>>> folder though. I am not sure which path should > > >>>>>>>> >>>> >>>>>> >>>>>>> I provide then. > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> On Sat, Apr 25, 2020 at 1:03 PM Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>> Junghans <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> On Sat, Apr 25, 2020 at 10:52 AM Salman Bin > > >>>>>>>> >>>> >>>>>> >>>>>>>> Kashif <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Thank you. This suggestion works. The cmake > > >>>>>>>> >>>> >>>>>> >>>>>>>> > command did not throw any fatal error this > > >>>>>>>> >>>> >>>>>> >>>>>>>> > time. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > However, I would like to discuss some > > >>>>>>>> >>>> >>>>>> >>>>>>>> > caveats: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > 1. Would TXT2TAGS not being found be an > > >>>>>>>> >>>> >>>>>> >>>>>>>> > issue in later steps? Like when running the > > >>>>>>>> >>>> >>>>>> >>>>>>>> > simulation? It does suggest optional. But I > > >>>>>>>> >>>> >>>>>> >>>>>>>> > assume it may be used for generating xml > > >>>>>>>> >>>> >>>>>> >>>>>>>> > files during run. > > >>>>>>>> >>>> >>>>>> >>>>>>>> txt2tags is only used to build the manpage > > >>>>>>>> >>>> >>>>>> >>>>>>>> (documentation), so no issue here. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > 2. Warning with run time library: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime search > > >>>>>>>> >>>> >>>>>> >>>>>>>> > path for target votca_tools because > > >>>>>>>> >>>> >>>>>> >>>>>>>> > files in some directories may conflict > > >>>>>>>> >>>> >>>>>> >>>>>>>> > with libraries in implicit > > >>>>>>>> >>>> >>>>>> >>>>>>>> > directories: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /usr/lib64 may be hidden by files in: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib > > >>>>>>>> >>>> >>>>>> >>>>>>>> This error basically means there are two > > >>>>>>>> >>>> >>>>>> >>>>>>>> libexpat in your LD_LIBRARY_PATH. > > >>>>>>>> >>>> >>>>>> >>>>>>>> You tell CMake to explicitly use the one from > > >>>>>>>> >>>> >>>>>> >>>>>>>> /home/sbinkas/software/lib by add > > >>>>>>>> >>>> >>>>>> >>>>>>>> -DCMAKE_PREFIX_PATH=/home/sbinkas/software. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > I kind of get where is it coming from. This > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib got added while > > >>>>>>>> >>>> >>>>>> >>>>>>>> > installing one of the dependencies. I don't > > >>>>>>>> >>>> >>>>>> >>>>>>>> > remember which one to be exact, but > > >>>>>>>> >>>> >>>>>> >>>>>>>> > possibly it was from eigen3. So a conflict > > >>>>>>>> >>>> >>>>>> >>>>>>>> > may have arisen. Should I worry about it? > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Again, I very much appreciate your help. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -Salman > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Output: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > - The following OPTIONAL packages have been > > >>>>>>>> >>>> >>>>>> >>>>>>>> > found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Git > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * FFTW3 > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * UnixCommands > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * PkgConfig > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * HDF5 > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Doxygen > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- The following REQUIRED packages have > > >>>>>>>> >>>> >>>>>> >>>>>>>> > been found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * EXPAT > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Threads > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Boost (required version >= 1.53.0) > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * Eigen3 (required version >= 3.3.0) > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * GROMACS (required version >= 2016) > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- The following OPTIONAL packages have not > > >>>>>>>> >>>> >>>>>> >>>>>>>> > been found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * MKL > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * TXT2TAGS > > >>>>>>>> >>>> >>>>>> >>>>>>>> > * CLANG_FORMAT (required version >= 7.0.1) > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Configuring done > > >>>>>>>> >>>> >>>>>> >>>>>>>> > CMake Warning at > > >>>>>>>> >>>> >>>>>> >>>>>>>> > tools/src/libtools/CMakeLists.txt:5 > > >>>>>>>> >>>> >>>>>> >>>>>>>> > (add_library): > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Cannot generate a safe runtime search > > >>>>>>>> >>>> >>>>>> >>>>>>>> > path for target votca_tools because > > >>>>>>>> >>>> >>>>>> >>>>>>>> > files in some directories may conflict > > >>>>>>>> >>>> >>>>>> >>>>>>>> > with libraries in implicit > > >>>>>>>> >>>> >>>>>> >>>>>>>> > directories: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > runtime library [libexpat.so.1] in > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /usr/lib64 may be hidden by files in: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/lib > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Some of these libraries may not be found > > >>>>>>>> >>>> >>>>>> >>>>>>>> > correctly. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Generating done > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- Build files have been written to: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > /home/sbinkas/software/votca/build > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > On Sat, Apr 25, 2020 at 12:31 PM Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Junghans <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> On Sat, Apr 25, 2020 at 10:26 AM Salman > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Bin Kashif <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > This is the error associated with > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > libgromacs: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > gmake[1]: *** No rule to make target > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/gromacs/lib/libgromacs.so', > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > needed by `cmTC_b3327 '. Stop. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > 101 gmake[1]: Leaving directory > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > `/home/sbinkas/software/votca/build/CMakeFiles/CMakeTmp' > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > 102 gmake: *** [cmTC_b3327/fast] Error 2 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> In the CMake output it says, it is using > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> but now it > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> is looking for > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> `/home/sbinkas/gromacs/lib/libgromacs.so, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> you might want to help CMake > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> by setting > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > On Sat, Apr 25, 2020 at 12:12 PM > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Christoph Junghans <[email protected]> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> On Sat, Apr 25, 2020 at 8:53 AM Salman > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Bin Kashif <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Thanks very much for being patient > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > with me. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I had installed eigen3 easier which > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > incidentally happen to be from the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > same source you pointed out. Eigen is > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > being read properly I assume. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Found Eigen3: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/eigen-eigen-67e894c6cd8f/build_dir > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > However, there are two more issues: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Could NOT find TXT2TAGS (missing: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > TXT2TAGS_EXECUTABLE) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > txt2tags not found, help cmake to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > find it by setting TXT2TAGS_EXECUTABLE > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I have provided the path to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > executable txt2tags file in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/software/txt2tags-2.6/txt2tags > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > but it still is not fould. However, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > the error was not fatal due to it. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Don't worry this one is optional. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > The error was fatal due to not having > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > been able to read c++ version in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > gromacs library. It is reaching to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > the libgromacs.so file though. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > The error message is as follows: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > - not found > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > CMake Error at > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > csg/CMakeModules/FindGROMACS.cmake:57 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > (message): > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Could not find a suitable gromacs > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > library. gmx_version is not defined > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > the gromacs library, that is very > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > very strange, take a look at the error > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > message in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > find out what was going wrong. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > This most likely means that your > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > gromacs > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > version is too old, we need at > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > least gromacs 2016! > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > My version is 2018.3 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > I have used this command for cmake: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > cmake -DBUILD_CSGAPPS=ON > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -DCMAKE_INSTALL_PREFIX=${prefix} > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -DWITH_GMX=ON .. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Providing the path to include > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > directory and library also makes no > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > difference. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > However, I would note a caveat. The > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > gromacs version I installed manually > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > on cluster was installed with > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -DGMX_MPI=OFF. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > But, the dependencies requirement > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > suggests gromacs-openmpi. Can that be > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > a reason? > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Votca needs a non-mpi version, so that > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> should be fine. You only need > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> gromacs with mpi at runtime to do > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> parallel simulations. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Have a look at the end of > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> to see > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> what is wrong with your libgromacs. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > PS: I am talking about installation > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > on cluster now. On local machine > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Votca package got installed using > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > apt-get but as expected, the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > simulations were super slow. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Usually you can speed up the gromacs > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> simulation part by running on all cores. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Thanks for all your help again. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > On Sat, Apr 25, 2020 at 9:41 AM > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> On Sat, Apr 25, 2020 at 7:15 AM > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Okay. I will install a newer > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > version manually and apt-get > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > consider the 3.3-beta1 version to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > be the latest. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> That might help: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://askubuntu.com/questions/1068232/how-to-update-libeigen3-to-version-3-3-on-16-04-xenial > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > My linux version is: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Ubuntu 16.04.4 LTS > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Hmm, as the name suggests that > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Ubuntu is from 2016 and we will only > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> support the latest LTS version, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> which currently is 18.04 (until later > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> this month when 20.04 LTS is > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> released). We just don't have the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> manpower to support anything but the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> latest versions of most Linux > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> distributions. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Plus, the gromacs version in 16.04 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> might be also too old to be used > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> with VOTCA-1.6. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > On Sat, Apr 25, 2020 at 9:10 AM > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> On Fri, Apr 24, 2020 at 10:07 PM > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > Thanks again for answering my > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > questions. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > "What version do you have > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > installed?" > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > For eigen3, I have installed > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > the version libeigen3-dev which > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > is mentioned in the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > dependencies section. The > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > version information for eigen3 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > is as follows: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > libeigen3-dev is already the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > newest version (3.3~beta1-2) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Yes, and 3.3-beta1 is older than > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> 3.3.0, so you need a newer > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> version of eigen3. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> What Linux distribution are you > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> using? > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > -Salman > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > On Sat, Apr 25, 2020 at 12:00 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > AM Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> On Fri, Apr 24, 2020, 21:00 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Thank you, Christoph. I now > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> tried installing v 1.6. I am > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> trying on local machine for > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> now since it is easier to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> install all the dependencies. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Initially, my cmake version > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> was old which was 3.5.1 and > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> on installing votca it was > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> throwing an error that > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> minimum 3.10 version is > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> required for cmake. Hence I > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> manually installed cmake > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version 3.16.5 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> I verified cmake installation > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> by checking the cmake > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> --version > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> However, on installing the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> votca back I got the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> following error: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Could not find a > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> configuration file for > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> package "Eigen3" that is > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> compatible > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> with requested version > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> "3.3.0". > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> The following configuration > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> files were considered but not > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> accepted: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> /usr/lib/cmake/eigen3/Eigen3Config.cmake, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> version: unknown > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> This error means the Eigen3 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> you have installed is too old. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Eigen-3.3.0 got released back > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> in Nov. 2016, so that isn't > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> very new either. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> What version do you have > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> installed? > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Would I have to install > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> specific cmake version? > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> On Fri, Apr 24, 2020 at 9:10 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> PM Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Votca-1.4.1 was released > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> back in Sept. 2017 and we > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> don't really > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> support such old versions > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> anymore. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> If you don't have a strong > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> reason to use v1.4.1 try to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> use Votca-1.6. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> see > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/votca/blob/master/README.md > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> On Fri, Apr 24, 2020 at 6:59 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> PM Salman Bin Kashif > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> <[email protected]> wrote: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > I am trying to Install > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Votca on cluster. In have > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > loaded the required > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > modules there. However, I > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > am getting an error in > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > terms of finding the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > package.I used the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > following command: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cmake > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DCMAKE_INSTALL_PREFIX=${prefix} > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DWITH_FFTW=OFF > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -DWITH_SQLITE3=OFF .. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > The error message I get is: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Boost libraries: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 'gsl' > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'gsl' not > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > found > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find GSL > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (missing: GSL_LIBRARY > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > GSL_INCLUDE_DIR) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Intel(R) MKL could not > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > be found. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > packages have been found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * PkgConfig > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * EXPAT > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Doxygen > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following REQUIRED > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > packages have been found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Threads > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * Boost (required version > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > >= 1.39.0) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > packages have not been > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > found: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * GSL > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > * MKL > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find TXT2TAGS > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (missing: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > TXT2TAGS_EXECUTABLE) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > txt2tags not found, help > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > cmake to find it by > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > setting TXT2TAGS_EXECUTABLE > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Boost libraries: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- system > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 'libvotca_tools' > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- package > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > 'libvotca_tools' not found > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > CMake Error at > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (message): > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Could NOT find SQLITE3 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (missing: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > SQLITE3_INCLUDE_DIR) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Call Stack (most recent > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > call first): > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (_FPHSA_FAILURE_MESSAGE) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindSQLITE3.cmake:34 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package_handle_standard_args) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindVOTCA_TOOLS.cmake:32 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeLists.txt:83 > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > (find_package) > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Usually WITH_SQLITE3=OFF > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> should disable the search > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> for sqlite3, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> something funky is going on > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> here as L32 in v1.4.1 isn't > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> actually > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> checking for sqlite3: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://github.com/votca/csg/blob/v1.4.1/CMakeModules/FindVOTCA_CSG.cmake > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Please check you are using > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> the correct version of csg. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Christoph > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- Configuring incomplete, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > errors occurred! > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeOutput.log". > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > See also > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "/home/sbinkas/votca/build/CMakeFiles/CMakeError.log". > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > You received this message > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > because you are subscribed > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > to the Google Groups > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > To unsubscribe from this > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > group and stop receiving > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > emails from it, send an > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > To view this discussion on > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > https://groups.google.com/d/msgid/votca/187cdc4c-6526-4716-8532-d60341aec7a1%40googlegroups.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> You received this message > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> because you are subscribed > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> to the Google Groups "votca" > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> To unsubscribe from this > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> group and stop receiving > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> emails from it, send an > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> To view this discussion on > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>>> https://groups.google.com/d/msgid/votca/CAHG27e5T9%2BYxURMfUrr8nVyERKqD1yMGGRMONw09eNeUggHNew%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> You received this message > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> because you are subscribed to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> the Google Groups "votca" > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> To unsubscribe from this > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> group and stop receiving > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> emails from it, send an email > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> To view this discussion on > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >>> https://groups.google.com/d/msgid/votca/CAFwyQHy-N%3DpNKX4tQ-KXSU6Aghh23Af%2Bg_M1pJiAB8KsQAi-UQ%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> You received this message > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> because you are subscribed to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> the Google Groups "votca" > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> To unsubscribe from this group > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> and stop receiving emails from > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> To view this discussion on the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e4RwoWm-NDRSYAZPzycT%3DKAoOnK-HZ8JYVCC0Ej5X_%2BEA%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > You received this message > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > because you are subscribed to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > To unsubscribe from this group > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > and stop receiving emails from > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > To view this discussion on the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHwpcxE%3D%3DZK%3D2Udw9fSFpn3d2rkCk1COVSpY5MaDQ_TpCw%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> You received this message because > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> you are subscribed to the Google > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> To unsubscribe from this group > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> and stop receiving emails from > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> To view this discussion on the > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e7T7i1nF%3DJj_O4aPEJh6JmEomSn_mLn2kRXW9Q_N7fq%2Bg%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > You received this message because > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > you are subscribed to the Google > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > To unsubscribe from this group and > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > stop receiving emails from it, > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > To view this discussion on the web > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHzzXw%2ByX-ggrOJpXS7p1y0NoWpYrT658Bky%2B9_UW3Kneg%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> You received this message because > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> you are subscribed to the Google > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> To unsubscribe from this group and > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> stop receiving emails from it, send > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> To view this discussion on the web > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> >> https://groups.google.com/d/msgid/votca/CAHG27e5bXjZrLsJQUBTRAE3T%2BMs4Unrk3SzCzUp_ZZYCHXXnCA%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > You received this message because you > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > are subscribed to the Google Groups > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > To unsubscribe from this group and > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > stop receiving emails from it, send > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > To view this discussion on the web > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > https://groups.google.com/d/msgid/votca/CAFwyQHy91W4YdUGKiYrispvdjrfSQhSFHKrWMubs4X8uDGexTQ%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> You received this message because you > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> are subscribed to the Google Groups > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> receiving emails from it, send an email > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> to [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> To view this discussion on the web > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> >> https://groups.google.com/d/msgid/votca/CAHG27e7KT6hGWYuOTO%3DwVTkgpBG9DWQWes7FQ8DmB%3DexmZ0x0g%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > You received this message because you > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > are subscribed to the Google Groups > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > receiving emails from it, send an email > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > to [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > https://groups.google.com/d/msgid/votca/CAFwyQHzq6TrBChPWMEdpKKid8CoLLbb555weSia_SHzx4tX%3D5A%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> subscribed to the Google Groups "votca" > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> >> https://groups.google.com/d/msgid/votca/CAHG27e7mfQb%2BC5Cfq2RtFtzZiNDHXNeAR8rFqzYq%2BbAg1SGjqw%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > > >>>>>>>> >>>> >>>>>> >>>>>>>> > -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> > Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> > https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> > --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> > You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>>>>> > subscribed to the Google Groups "votca" > > >>>>>>>> >>>> >>>>>> >>>>>>>> > group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>>> > receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> > [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> > https://groups.google.com/d/msgid/votca/CAFwyQHy4vWM9Ceaw5scKKeY-fJd0kMBPYziKsLw6qarkNS%3DR9w%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>>>> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>>> --- > > >>>>>>>> >>>> >>>>>> >>>>>>>> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>>>>> subscribed to the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>>> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>>> receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>>> To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>>> https://groups.google.com/d/msgid/votca/CAHG27e4dei82q8VEfajeWidKeRE4m%2BC0h9haLw6j_7qdQ60ixQ%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>>> --- > > >>>>>>>> >>>> >>>>>> >>>>>>> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>>>> subscribed to the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>>> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>>> receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>>> To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>>> https://groups.google.com/d/msgid/votca/CAFwyQHyvibXKzOp4e4ig-Lv331HkdZ2X9Titsjvt_ooMiqrQPg%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>>>> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>>> --- > > >>>>>>>> >>>> >>>>>> >>>>>> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>>> subscribed to the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>>> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>>> receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>>> > > >>>>>>>> >>>> >>>>>> >>>>>> To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>>> https://groups.google.com/d/msgid/votca/CAHG27e7MxFV6fc2WDU0%3D8%2BL%3D%2B4mgaZr4LZ6APYdEqYmtsmmJpA%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>>> > > >>>>>>>> >>>> >>>>>> >>>>> -- > > >>>>>>>> >>>> >>>>>> >>>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>>> --- > > >>>>>>>> >>>> >>>>>> >>>>> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>>> subscribed to the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>>> To unsubscribe from this group and stop > > >>>>>>>> >>>> >>>>>> >>>>> receiving emails from it, send an email to > > >>>>>>>> >>>> >>>>>> >>>>> [email protected]. > > >>>>>>>> >>>> >>>>>> >>>>> To view this discussion on the web visit > > >>>>>>>> >>>> >>>>>> >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHym1V1DDWnoqELvtNPbFE%3D%2B7KSTE-RCKM2aVArgF5YdRw%40mail.gmail.com. > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> -- > > >>>>>>>> >>>> >>>>>> >>>> Christoph Junghans > > >>>>>>>> >>>> >>>>>> >>>> Web: http://www.compphys.de > > >>>>>>>> >>>> >>>>>> >>>> > > >>>>>>>> >>>> >>>>>> >>>> -- > > >>>>>>>> >>>> >>>>>> >>>> Join us on Slack: > > >>>>>>>> >>>> >>>>>> >>>> https://join.slack.com/t/votca/signup > > >>>>>>>> >>>> >>>>>> >>>> --- > > >>>>>>>> >>>> >>>>>> >>>> You received this message because you are > > >>>>>>>> >>>> >>>>>> >>>> subscribed to the Google Groups "votca" group. > > >>>>>>>> >>>> >>>>>> >>>> To unsubscribe > > >> > > >> -- > > >> Join us on Slack: https://join.slack.com/t/votca/signup > > >> --- > > >> You received this message because you are subscribed to the Google > > >> Groups "votca" group. > > >> To unsubscribe from this group and stop receiving emails from it, send > > >> an email to [email protected]. > > >> To view this discussion on the web visit > > >> https://groups.google.com/d/msgid/votca/CAHG27e4TDga2pQ-0tt17BQErUq1W9rBaKMRPT7VpcUOL-2HzRw%40mail.gmail.com. > > > > > > -- > > > Join us on Slack: https://join.slack.com/t/votca/signup > > > --- > > > You received this message because you are subscribed to the Google Groups > > > "votca" group. > > > To unsubscribe from this group and stop receiving emails from it, send an > > > email to [email protected]. > > > To view this discussion on the web visit > > > https://groups.google.com/d/msgid/votca/CAFwyQHzYi_tVpGiuZFaZO%3DV0M9gKF6HnCDZ74saZRESvxMV73A%40mail.gmail.com. > > > > > > > > -- > > Christoph Junghans > > Web: http://www.compphys.de > > > > -- > Christoph Junghans > Web: http://www.compphys.de -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e7PgHx_Yh-g3Bh8gf1pK8qTmfNAVisQjASwGV2fPR2-5w%40mail.gmail.com.
