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/ I have sourced VOTCARC.bash On Sat, Apr 25, 2020 at 6:57 PM Christoph Junghans <[email protected]> wrote: > > > On Sat, Apr 25, 2020 at 16:49 Salman Bin Kashif <[email protected]> > wrote: > >> Hey Christoph, >> >> Installing a different version of boost as well as hd5 seemed to have >> worked in eliminating erorr (hd5 associated error showed up later). The >> software got installed till final step (make install) without throwing any >> fatal error precisely at the same point when your message was received. >> Would you recommend spack option right away or if the current installation >> throw errors during running the tutorials? >> >> I would like to note one thing: >> >> In navigating to csg, git checkout for/stable/fftw_fix was not being >> shown as available options. Available options were master, stable and >> various versions. I then noticed that you made changes in the tools folder >> from the pull link you sent. I hence tried git checkout fpr/stable/fftw_fix >> and it took me to a different branch, and I also manually checked for the >> changes in the modules you mentioned. Hence, it looks like the changes have >> to be made in the tools folder. Still, I want to confirm this change with >> you to make sure that it doesn't come to bite me later. >> > Not sure what happened here, but don’t worrying it will be part of stable > soon! And if the build worked you should be good to go, FFTW is only used > for calculate correlation functions, if you build without it you get a > slightly slower version from Eigen3. > > >> I have another question: >> >> Which file would we need to source for loading VOTCA, like GMXRC of >> Gromacs. Or would we need to do something else to make use of >> VOTCA functions. >> > You need to source GMXRC and VOTCARC. > > Christoph > >> >> Thanks again for helping me out. >> >> >> >> >> >> On Sat, Apr 25, 2020 at 6:31 PM Christoph Junghans <[email protected]> >> wrote: >> >>> >>> >>> On Sat, Apr 25, 2020 at 15:36 Salman Bin Kashif <[email protected]> >>> wrote: >>> >>>> Thanks. The version I had installed manually or one available in my >>>> cluster doesn't seem to work. Would you suggest any specific boost >>>> installation? >>>> >>> Try to install votca and its deps with Spack: >>> https://github.com/votca/votca/blob/master/share/doc/INSTALL.md#spack >>> >>> Christoph >>> >>> >>>> On Sat, Apr 25, 2020 at 4:58 PM Christoph Junghans <[email protected]> >>>> wrote: >>>> >>>>> On Sat, Apr 25, 2020 at 2:03 PM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> > >>>>> > Thank you. I tried the seI guess there may be another issue. I used >>>>> the following command: >>>>> > >>>>> > cmake -DBUILD_CSGAPPS=ON -DCMAKE_INSTALL_PREFIX=${prefix} >>>>> -DWITH_GMX=ON >>>>> -DGROMACS_INCLUDE_DIR=/home/sbinkas/software/gromacs-2018.3/include >>>>> -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so >>>>> -DCMAKE_DISABLE_FIND_PACKAGE_FFTW3=ON >>>>> -DCMAKE_PREFIX_PATH=/home/sbinkas/software .. >>>>> > >>>>> > cmake command runs fine. >>>>> > >>>>> > make -j5 throws the error >>>>> > >>>>> > Error looks like: >>>>> > >>>>> > ../libtools/libvotca_tools.so.6: undefined reference to >>>>> `boost::program_options::option_description::format_name[abi:cxx11][ 66%] >>>>> Built target votca_csg >>>>> This error means your boost was compiled with a different compiler and >>>>> possibly has no C++-11 support enabled. >>>>> >>>>> Christoph >>>>> >>>>> > make: *** [all] Error 2 >>>>> > >>>>> > Am I missing something? >>>>> > >>>>> > In the meanwhile, I will try with option 1. >>>>> > >>>>> > On Sat, Apr 25, 2020 at 3:46 PM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >> >>>>> >> Thanks so much. I wiil try using the disable package option first. >>>>> >> >>>>> >> On Sat, Apr 25, 2020 at 2:09 PM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>> >>>>> >>> Following is the output of make VERBOSE-1 >>>>> >>> >>>>> >>> [sbinkas@node0170 build]$ make VERBOSE=1 >>>>> >>> /software/cmake/3.10.0/bin/cmake -H/home/sbinkas/software/votca >>>>> -B/home/sbinkas/software/votca/build --check-build-system >>>>> CMakeFiles/Makefile.cmake 0 >>>>> >>> /software/cmake/3.10.0/bin/cmake -E cmake_progress_start >>>>> /home/sbinkas/software/votca/build/CMakeFiles >>>>> /home/sbinkas/software/votca/build/CMakeFiles/progress.marks >>>>> >>> make -f CMakeFiles/Makefile2 all >>>>> >>> make[1]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> make -f >>>>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make >>>>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/depend >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> cd /home/sbinkas/software/votca/build && >>>>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix Makefiles" >>>>> /home/sbinkas/software/votca /home/sbinkas/software/votca/tools/share/man >>>>> /home/sbinkas/software/votca/build >>>>> /home/sbinkas/software/votca/build/tools/share/man >>>>> /home/sbinkas/software/votca/build/tools/share/man/CMakeFiles/votca_tools_manpages.dir/DependInfo.cmake >>>>> --color= >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make -f >>>>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build.make >>>>> tools/share/man/CMakeFiles/votca_tools_manpages.dir/build >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> make[2]: Nothing to be done for >>>>> `tools/share/man/CMakeFiles/votca_tools_manpages.dir/build'. >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> [ 0%] Built target votca_tools_manpages >>>>> >>> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make >>>>> tools/src/libtools/CMakeFiles/gitversion.dir/depend >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> cd /home/sbinkas/software/votca/build && >>>>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix Makefiles" >>>>> /home/sbinkas/software/votca >>>>> /home/sbinkas/software/votca/tools/src/libtools >>>>> /home/sbinkas/software/votca/build >>>>> /home/sbinkas/software/votca/build/tools/src/libtools >>>>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake >>>>> --color= >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make >>>>> tools/src/libtools/CMakeFiles/gitversion.dir/build >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> cd /home/sbinkas/software/votca/build/tools/src/libtools && >>>>> /software/cmake/3.10.0/bin/cmake >>>>> -DTOP_SOURCE_DIR="/home/sbinkas/software/votca" >>>>> -DGIT_EXECUTABLE="/bin/git" >>>>> -P /home/sbinkas/software/votca/tools/CMakeModules/gitversion.cmake >>>>> >>> Current git revision is 98e27cd >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> [ 0%] Built target gitversion >>>>> >>> make -f tools/src/libtools/CMakeFiles/votca_tools.dir/build.make >>>>> tools/src/libtools/CMakeFiles/votca_tools.dir/depend >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> cd /home/sbinkas/software/votca/build && >>>>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix Makefiles" >>>>> /home/sbinkas/software/votca >>>>> /home/sbinkas/software/votca/tools/src/libtools >>>>> /home/sbinkas/software/votca/build >>>>> /home/sbinkas/software/votca/build/tools/src/libtools >>>>> /home/sbinkas/software/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake >>>>> --color= >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make -f tools/src/libtools/CMakeFiles/votca_tools.dir/build.make >>>>> tools/src/libtools/CMakeFiles/votca_tools.dir/build >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> make[2]: Nothing to be done for >>>>> `tools/src/libtools/CMakeFiles/votca_tools.dir/build'. >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> [ 27%] Built target votca_tools >>>>> >>> make -f tools/src/tools/CMakeFiles/votca_property.dir/build.make >>>>> tools/src/tools/CMakeFiles/votca_property.dir/depend >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> cd /home/sbinkas/software/votca/build && >>>>> /software/cmake/3.10.0/bin/cmake -E cmake_depends "Unix Makefiles" >>>>> /home/sbinkas/software/votca /home/sbinkas/software/votca/tools/src/tools >>>>> /home/sbinkas/software/votca/build >>>>> /home/sbinkas/software/votca/build/tools/src/tools >>>>> /home/sbinkas/software/votca/build/tools/src/tools/CMakeFiles/votca_property.dir/DependInfo.cmake >>>>> --color= >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make -f tools/src/tools/CMakeFiles/votca_property.dir/build.make >>>>> tools/src/tools/CMakeFiles/votca_property.dir/build >>>>> >>> make[2]: Entering directory `/home/sbinkas/software/votca/build' >>>>> >>> [ 28%] Building CXX object >>>>> tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o >>>>> >>> cd /home/sbinkas/software/votca/build/tools/src/tools && >>>>> /software/gcc/5.4.0/bin/g++ -I/home/sbinkas/software/votca/tools/include >>>>> -I/home/sbinkas/software/votca/build/tools/include -isystem >>>>> /home/sbinkas/software/include/eigen3 -Wall -Wextra -Wpedantic -Wshadow >>>>> -Wconversion -O3 -DNDEBUG -std=c++14 -o >>>>> CMakeFiles/votca_property.dir/votca_property.cc.o -c >>>>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc >>>>> >>> In file included from >>>>> /home/sbinkas/software/votca/tools/include/votca/tools/eigen.h:52:0, >>>>> >>> from >>>>> /home/sbinkas/software/votca/tools/include/votca/tools/property.h:21, >>>>> >>> from >>>>> /home/sbinkas/software/votca/tools/include/votca/tools/application.h:21, >>>>> >>> from >>>>> /home/sbinkas/software/votca/tools/src/tools/votca_property.cc:22: >>>>> >>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: >>>>> fatal error: fftw3.h: No such file or directory >>>>> >>> compilation terminated. >>>>> >>> make[2]: *** >>>>> [tools/src/tools/CMakeFiles/votca_property.dir/votca_property.cc.o] Error >>>>> 1 >>>>> >>> make[2]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make[1]: *** [tools/src/tools/CMakeFiles/votca_property.dir/all] >>>>> Error 2 >>>>> >>> make[1]: Leaving directory `/home/sbinkas/software/votca/build' >>>>> >>> make: *** [all] Error 2 >>>>> >>> >>>>> >>> On Sat, Apr 25, 2020 at 1:59 PM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>> >>>>> >>>> >>>>> >>>> >>>>> >>>> On Sat, Apr 25, 2020 at 11:45 Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>> >>>>> >>>>> I have attached the printed output from cmake command herewith >>>>> >>>> >>>>> >>>> thanks, please do me a favor and also attach the output of “make >>>>> VERBOSE=1”. >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> On Sat, Apr 25, 2020 at 1:41 PM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>>>> >>>>> >>>>>> >>>>> >>>>>> >>>>> >>>>>> On Sat, Apr 25, 2020 at 11:25 Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>> >>>>> >>>>>>> Thank you. That works too. Next error was encountered in make >>>>> -j5 command. >>>>> >>>>>>> >>>>> >>>>>>> >>>>> >>>>>>> >>>>> /home/sbinkas/software/include/eigen3/unsupported/Eigen/FFT:75:21: fatal >>>>> error: fftw3.h: No such file or directory >>>>> >>>>>> >>>>> >>>>>> it seems the fftw3 dev package is missing! >>>>> >>>>>> >>>>> >>>>>> Can you post the output of your CMake execution, what fftw3 >>>>> found? >>>>> >>>>>> >>>>> >>>>>> Christoph >>>>> >>>>>>> >>>>> >>>>>>> >>>>> >>>>>>> >>>>> >>>>>>> I didn't find fftw.h in the entire eigen folder though. I am >>>>> not sure which path should I provide then. >>>>> >>>>>>> >>>>> >>>>>>> On Sat, Apr 25, 2020 at 1:03 PM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >>>>> >>>>>>>> On Sat, Apr 25, 2020 at 10:52 AM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>>> > >>>>> >>>>>>>> > Thank you. This suggestion works. The cmake command did not >>>>> throw any fatal error this time. >>>>> >>>>>>>> > >>>>> >>>>>>>> > However, I would like to discuss some caveats: >>>>> >>>>>>>> > >>>>> >>>>>>>> > 1. Would TXT2TAGS not being found be an issue in later >>>>> steps? Like when running the simulation? It does suggest optional. But I >>>>> assume it may be used for generating xml files during run. >>>>> >>>>>>>> txt2tags is only used to build the manpage (documentation), >>>>> so no issue here. >>>>> >>>>>>>> > >>>>> >>>>>>>> > 2. Warning with run time library: >>>>> >>>>>>>> > >>>>> >>>>>>>> > Cannot generate a safe runtime search path for target >>>>> votca_tools because >>>>> >>>>>>>> > files in some directories may conflict with libraries in >>>>> implicit >>>>> >>>>>>>> > directories: >>>>> >>>>>>>> > >>>>> >>>>>>>> > runtime library [libexpat.so.1] in /usr/lib64 may be >>>>> hidden by files in: >>>>> >>>>>>>> > /home/sbinkas/software/lib >>>>> >>>>>>>> This error basically means there are two libexpat in your >>>>> LD_LIBRARY_PATH. >>>>> >>>>>>>> You tell CMake to explicitly use the one from >>>>> >>>>>>>> /home/sbinkas/software/lib by add >>>>> >>>>>>>> -DCMAKE_PREFIX_PATH=/home/sbinkas/software. >>>>> >>>>>>>> >>>>> >>>>>>>> Christoph >>>>> >>>>>>>> > >>>>> >>>>>>>> > I kind of get where is it coming from. This >>>>> /home/sbinkas/software/lib got added while installing one of the >>>>> dependencies. I don't remember which one to be exact, but possibly it was >>>>> from eigen3. So a conflict may have arisen. Should I worry about it? >>>>> >>>>>>>> > >>>>> >>>>>>>> > Again, I very much appreciate your help. >>>>> >>>>>>>> > >>>>> >>>>>>>> > -Salman >>>>> >>>>>>>> > >>>>> >>>>>>>> > >>>>> >>>>>>>> > Output: >>>>> >>>>>>>> > >>>>> >>>>>>>> > >>>>> >>>>>>>> > - The following OPTIONAL packages have been found: >>>>> >>>>>>>> > >>>>> >>>>>>>> > * Git >>>>> >>>>>>>> > * FFTW3 >>>>> >>>>>>>> > * UnixCommands >>>>> >>>>>>>> > * PkgConfig >>>>> >>>>>>>> > * HDF5 >>>>> >>>>>>>> > * Doxygen >>>>> >>>>>>>> > >>>>> >>>>>>>> > -- The following REQUIRED packages have been found: >>>>> >>>>>>>> > >>>>> >>>>>>>> > * EXPAT >>>>> >>>>>>>> > * Threads >>>>> >>>>>>>> > * Boost (required version >= 1.53.0) >>>>> >>>>>>>> > * Eigen3 (required version >= 3.3.0) >>>>> >>>>>>>> > * GROMACS (required version >= 2016) >>>>> >>>>>>>> > >>>>> >>>>>>>> > -- The following OPTIONAL packages have not been found: >>>>> >>>>>>>> > >>>>> >>>>>>>> > * MKL >>>>> >>>>>>>> > * TXT2TAGS >>>>> >>>>>>>> > * CLANG_FORMAT (required version >= 7.0.1) >>>>> >>>>>>>> > >>>>> >>>>>>>> > -- Configuring done >>>>> >>>>>>>> > CMake Warning at tools/src/libtools/CMakeLists.txt:5 >>>>> (add_library): >>>>> >>>>>>>> > Cannot generate a safe runtime search path for target >>>>> votca_tools because >>>>> >>>>>>>> > files in some directories may conflict with libraries in >>>>> implicit >>>>> >>>>>>>> > directories: >>>>> >>>>>>>> > >>>>> >>>>>>>> > runtime library [libexpat.so.1] in /usr/lib64 may be >>>>> hidden by files in: >>>>> >>>>>>>> > /home/sbinkas/software/lib >>>>> >>>>>>>> > >>>>> >>>>>>>> > Some of these libraries may not be found correctly. >>>>> >>>>>>>> > >>>>> >>>>>>>> > >>>>> >>>>>>>> > -- Generating done >>>>> >>>>>>>> > -- Build files have been written to: >>>>> /home/sbinkas/software/votca/build >>>>> >>>>>>>> > >>>>> >>>>>>>> > On Sat, Apr 25, 2020 at 12:31 PM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> On Sat, Apr 25, 2020 at 10:26 AM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> > >>>>> >>>>>>>> >> > This is the error associated with libgromacs: >>>>> >>>>>>>> >> > >>>>> >>>>>>>> >> > gmake[1]: *** No rule to make target >>>>> `/home/sbinkas/gromacs/lib/libgromacs.so', needed by `cmTC_b3327 '. >>>>> Stop. >>>>> >>>>>>>> >> > 101 gmake[1]: Leaving directory >>>>> `/home/sbinkas/software/votca/build/CMakeFiles/CMakeTmp' >>>>> >>>>>>>> >> > 102 gmake: *** [cmTC_b3327/fast] Error 2 >>>>> >>>>>>>> >> In the CMake output it says, it is using >>>>> >>>>>>>> >> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so, >>>>> but now it >>>>> >>>>>>>> >> is looking for >>>>> >>>>>>>> >> `/home/sbinkas/gromacs/lib/libgromacs.so, you might want >>>>> to help CMake >>>>> >>>>>>>> >> by setting >>>>> -DGROMACS_LIBRARY=/home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so. >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> Christoph >>>>> >>>>>>>> >> > >>>>> >>>>>>>> >> > On Sat, Apr 25, 2020 at 12:12 PM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> On Sat, Apr 25, 2020 at 8:53 AM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > Thanks very much for being patient with me. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > I had installed eigen3 easier which incidentally >>>>> happen to be from the same source you pointed out. Eigen is being read >>>>> properly I assume. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > -- Found Eigen3: >>>>> /home/sbinkas/software/eigen-eigen-67e894c6cd8f/build_dir >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > However, there are two more issues: >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > -- Could NOT find TXT2TAGS (missing: >>>>> TXT2TAGS_EXECUTABLE) >>>>> >>>>>>>> >> >> > txt2tags not found, help cmake to find it by setting >>>>> TXT2TAGS_EXECUTABLE >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > I have provided the path to executable txt2tags file >>>>> in /home/software/txt2tags-2.6/txt2tags but it still is not fould. >>>>> However, >>>>> the error was not fatal due to it. >>>>> >>>>>>>> >> >> Don't worry this one is optional. >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > The error was fatal due to not having been able to >>>>> read c++ version in gromacs library. It is reaching to the libgromacs.so >>>>> file though. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > The error message is as follows: >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in >>>>> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so >>>>> >>>>>>>> >> >> > -- Looking for c++ gmx_version in >>>>> /home/sbinkas/software/gromacs-2018.3/lib64/libgromacs.so - not found >>>>> >>>>>>>> >> >> > CMake Error at csg/CMakeModules/FindGROMACS.cmake:57 >>>>> (message): >>>>> >>>>>>>> >> >> > Could not find a suitable gromacs library. >>>>> gmx_version is not defined in >>>>> >>>>>>>> >> >> > the gromacs library, that is very very strange, >>>>> take a look at the error >>>>> >>>>>>>> >> >> > message in >>>>> /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log to >>>>> >>>>>>>> >> >> > find out what was going wrong. This most likely >>>>> means that your gromacs >>>>> >>>>>>>> >> >> > version is too old, we need at least gromacs 2016! >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > My version is 2018.3 >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > I have used this command for cmake: >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > cmake -DBUILD_CSGAPPS=ON >>>>> -DCMAKE_INSTALL_PREFIX=${prefix} -DWITH_GMX=ON .. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > Providing the path to include directory and library >>>>> also makes no difference. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > However, I would note a caveat. The gromacs version I >>>>> installed manually on cluster was installed with -DGMX_MPI=OFF. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > But, the dependencies requirement suggests >>>>> gromacs-openmpi. Can that be a reason? >>>>> >>>>>>>> >> >> Votca needs a non-mpi version, so that should be fine. >>>>> You only need >>>>> >>>>>>>> >> >> gromacs with mpi at runtime to do parallel simulations. >>>>> >>>>>>>> >> >> Have a look at the end of >>>>> >>>>>>>> >> >> >>>>> /home/sbinkas/software/votca/build/CMakeFiles/CMakeError.log to see >>>>> >>>>>>>> >> >> what is wrong with your libgromacs. >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> > PS: I am talking about installation on cluster now. >>>>> On local machine Votca package got installed using apt-get but as >>>>> expected, >>>>> the simulations were super slow. >>>>> >>>>>>>> >> >> Usually you can speed up the gromacs simulation part by >>>>> running on all cores. >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> Christoph >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > Thanks for all your help again. >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > On Sat, Apr 25, 2020 at 9:41 AM Christoph Junghans < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> On Sat, Apr 25, 2020 at 7:15 AM Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >> >> > >>>>> >>>>>>>> >> >> >> > Okay. I will install a newer version manually and >>>>> apt-get consider the 3.3-beta1 version to be the latest. >>>>> >>>>>>>> >> >> >> That might help: >>>>> >>>>>>>> >> >> >> >>>>> https://askubuntu.com/questions/1068232/how-to-update-libeigen3-to-version-3-3-on-16-04-xenial >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> > >>>>> >>>>>>>> >> >> >> > My linux version is: >>>>> >>>>>>>> >> >> >> > >>>>> >>>>>>>> >> >> >> > Ubuntu 16.04.4 LTS >>>>> >>>>>>>> >> >> >> Hmm, as the name suggests that Ubuntu is from 2016 >>>>> and we will only >>>>> >>>>>>>> >> >> >> support the latest LTS version, which currently is >>>>> 18.04 (until later >>>>> >>>>>>>> >> >> >> this month when 20.04 LTS is released). We just >>>>> don't have the >>>>> >>>>>>>> >> >> >> manpower to support anything but the latest versions >>>>> of most Linux >>>>> >>>>>>>> >> >> >> distributions. >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> Plus, the gromacs version in 16.04 might be also too >>>>> old to be used >>>>> >>>>>>>> >> >> >> with VOTCA-1.6. >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> Christoph >>>>> >>>>>>>> >> >> >> > >>>>> >>>>>>>> >> >> >> > On Sat, Apr 25, 2020 at 9:10 AM Christoph Junghans >>>>> <[email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> On Fri, Apr 24, 2020 at 10:07 PM Salman Bin >>>>> Kashif <[email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > Thanks again for answering my questions. >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > "What version do you have installed?" >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > For eigen3, I have installed the version >>>>> libeigen3-dev which is mentioned in the dependencies section. The version >>>>> information for eigen3 is as follows: >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > libeigen3-dev is already the newest version >>>>> (3.3~beta1-2) >>>>> >>>>>>>> >> >> >> >> Yes, and 3.3-beta1 is older than 3.3.0, so you >>>>> need a newer version of eigen3. >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> What Linux distribution are you using? >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> Christoph >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > -Salman >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > On Sat, Apr 25, 2020 at 12:00 AM Christoph >>>>> Junghans <[email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> On Fri, Apr 24, 2020, 21:00 Salman Bin Kashif < >>>>> [email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> Thank you, Christoph. I now tried installing >>>>> v 1.6. I am trying on local machine for now since it is easier to install >>>>> all the dependencies. >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> Initially, my cmake version was old which was >>>>> 3.5.1 and on installing votca it was throwing an error that minimum 3.10 >>>>> version is required for cmake. Hence I manually installed cmake version >>>>> 3.16.5 >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> I verified cmake installation by checking the >>>>> cmake --version >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> However, on installing the votca back I got >>>>> the following error: >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> Could not find a configuration file for >>>>> package "Eigen3" that is compatible >>>>> >>>>>>>> >> >> >> >> >>> with requested version "3.3.0". >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> The following configuration files were >>>>> considered but not accepted: >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> /usr/lib/cmake/eigen3/Eigen3Config.cmake, >>>>> version: unknown >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> This error means the Eigen3 you have installed >>>>> is too old. Eigen-3.3.0 got released back in Nov. 2016, so that isn't very >>>>> new either. >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> What version do you have installed? >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> Christoph >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> Would I have to install specific cmake >>>>> version? >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> On Fri, Apr 24, 2020 at 9:10 PM Christoph >>>>> Junghans <[email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> Votca-1.4.1 was released back in Sept. 2017 >>>>> and we don't really >>>>> >>>>>>>> >> >> >> >> >>>> support such old versions anymore. >>>>> >>>>>>>> >> >> >> >> >>>> If you don't have a strong reason to use >>>>> v1.4.1 try to use Votca-1.6. >>>>> >>>>>>>> >> >> >> >> >>>> see >>>>> https://github.com/votca/votca/blob/master/README.md >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> On Fri, Apr 24, 2020 at 6:59 PM Salman Bin >>>>> Kashif <[email protected]> wrote: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > I am trying to Install Votca on cluster. >>>>> In have loaded the required modules there. However, I am getting an error >>>>> in terms of finding the package.I used the following command: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > cmake -DCMAKE_INSTALL_PREFIX=${prefix} >>>>> -DWITH_FFTW=OFF -DWITH_SQLITE3=OFF .. >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > The error message I get is: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 >>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following Boost libraries: >>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options >>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem >>>>> >>>>>>>> >> >> >> >> >>>> > -- system >>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module 'gsl' >>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'gsl' not found >>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find GSL (missing: >>>>> GSL_LIBRARY GSL_INCLUDE_DIR) >>>>> >>>>>>>> >> >> >> >> >>>> > -- Intel(R) MKL could not be found. >>>>> >>>>>>>> >> >> >> >> >>>> > -- >>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL packages have >>>>> been found: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > * PkgConfig >>>>> >>>>>>>> >> >> >> >> >>>> > * EXPAT >>>>> >>>>>>>> >> >> >> >> >>>> > * Doxygen >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- The following REQUIRED packages have >>>>> been found: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > * Threads >>>>> >>>>>>>> >> >> >> >> >>>> > * Boost (required version >= 1.39.0) >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- The following OPTIONAL packages have >>>>> not been found: >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > * GSL >>>>> >>>>>>>> >> >> >> >> >>>> > * MKL >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- Could NOT find TXT2TAGS (missing: >>>>> TXT2TAGS_EXECUTABLE) >>>>> >>>>>>>> >> >> >> >> >>>> > txt2tags not found, help cmake to find it >>>>> by setting TXT2TAGS_EXECUTABLE >>>>> >>>>>>>> >> >> >> >> >>>> > -- Boost version: 1.53.0 >>>>> >>>>>>>> >> >> >> >> >>>> > -- Found the following Boost libraries: >>>>> >>>>>>>> >> >> >> >> >>>> > -- program_options >>>>> >>>>>>>> >> >> >> >> >>>> > -- filesystem >>>>> >>>>>>>> >> >> >> >> >>>> > -- system >>>>> >>>>>>>> >> >> >> >> >>>> > -- checking for module 'libvotca_tools' >>>>> >>>>>>>> >> >> >> >> >>>> > -- package 'libvotca_tools' not found >>>>> >>>>>>>> >> >> >> >> >>>> > CMake Error at >>>>> /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:108 >>>>> (message): >>>>> >>>>>>>> >> >> >> >> >>>> > Could NOT find SQLITE3 (missing: >>>>> SQLITE3_INCLUDE_DIR) >>>>> >>>>>>>> >> >> >> >> >>>> > Call Stack (most recent call first): >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:315 >>>>> (_FPHSA_FAILURE_MESSAGE) >>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeModules/FindSQLITE3.cmake:34 >>>>> (find_package_handle_standard_args) >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> csg/CMakeModules/FindVOTCA_TOOLS.cmake:32 (find_package) >>>>> >>>>>>>> >> >> >> >> >>>> > csg/CMakeLists.txt:83 (find_package) >>>>> >>>>>>>> >> >> >> >> >>>> Usually WITH_SQLITE3=OFF should disable the >>>>> search for sqlite3, >>>>> >>>>>>>> >> >> >> >> >>>> something funky is going on here as L32 in >>>>> v1.4.1 isn't actually >>>>> >>>>>>>> >> >> >> >> >>>> checking for sqlite3: >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> https://github.com/votca/csg/blob/v1.4.1/CMakeModules/FindVOTCA_CSG.cmake >>>>> >>>>>>>> >> >> >> >> >>>> Please check you are using the correct >>>>> version of csg. >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> Christoph >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- Configuring incomplete, errors occurred! >>>>> >>>>>>>> >> >> >> >> >>>> > See also >>>>> "/home/sbinkas/votca/build/CMakeFiles/CMakeOutput.log". >>>>> >>>>>>>> >> >> >> >> >>>> > See also >>>>> "/home/sbinkas/votca/build/CMakeFiles/CMakeError.log". >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > >>>>> >>>>>>>> >> >> >> >> >>>> > -- >>>>> >>>>>>>> >> >> >> >> >>>> > Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> >>>> > --- >>>>> >>>>>>>> >> >> >> >> >>>> > You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> >>>> > To unsubscribe from this group and stop >>>>> receiving emails from it, send an email to >>>>> [email protected]. >>>>> >>>>>>>> >> >> >> >> >>>> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/187cdc4c-6526-4716-8532-d60341aec7a1%40googlegroups.com >>>>> . >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> -- >>>>> >>>>>>>> >> >> >> >> >>>> Christoph Junghans >>>>> >>>>>>>> >> >> >> >> >>>> Web: http://www.compphys.de >>>>> >>>>>>>> >> >> >> >> >>>> >>>>> >>>>>>>> >> >> >> >> >>>> -- >>>>> >>>>>>>> >> >> >> >> >>>> Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> >>>> --- >>>>> >>>>>>>> >> >> >> >> >>>> You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> >>>> To unsubscribe from this group and stop >>>>> receiving emails from it, send an email to >>>>> [email protected]. >>>>> >>>>>>>> >> >> >> >> >>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e5T9%2BYxURMfUrr8nVyERKqD1yMGGRMONw09eNeUggHNew%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> >> >>> >>>>> >>>>>>>> >> >> >> >> >>> -- >>>>> >>>>>>>> >> >> >> >> >>> Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> >>> --- >>>>> >>>>>>>> >> >> >> >> >>> You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> >>> To unsubscribe from this group and stop >>>>> receiving emails from it, send an email to >>>>> [email protected]. >>>>> >>>>>>>> >> >> >> >> >>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHy-N%3DpNKX4tQ-KXSU6Aghh23Af%2Bg_M1pJiAB8KsQAi-UQ%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >> -- >>>>> >>>>>>>> >> >> >> >> >> Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> >> --- >>>>> >>>>>>>> >> >> >> >> >> You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> >> To unsubscribe from this group and stop >>>>> receiving emails from it, send an email to >>>>> [email protected]. >>>>> >>>>>>>> >> >> >> >> >> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e4RwoWm-NDRSYAZPzycT%3DKAoOnK-HZ8JYVCC0Ej5X_%2BEA%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> >> > >>>>> >>>>>>>> >> >> >> >> > -- >>>>> >>>>>>>> >> >> >> >> > Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> > --- >>>>> >>>>>>>> >> >> >> >> > You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> > To unsubscribe from this group and stop >>>>> receiving emails from it, send an email to >>>>> [email protected]. >>>>> >>>>>>>> >> >> >> >> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHwpcxE%3D%3DZK%3D2Udw9fSFpn3d2rkCk1COVSpY5MaDQ_TpCw%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> -- >>>>> >>>>>>>> >> >> >> >> Christoph Junghans >>>>> >>>>>>>> >> >> >> >> Web: http://www.compphys.de >>>>> >>>>>>>> >> >> >> >> >>>>> >>>>>>>> >> >> >> >> -- >>>>> >>>>>>>> >> >> >> >> Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> >> --- >>>>> >>>>>>>> >> >> >> >> You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> >> To unsubscribe from this group and stop receiving >>>>> emails from it, send an email to [email protected]. >>>>> >>>>>>>> >> >> >> >> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e7T7i1nF%3DJj_O4aPEJh6JmEomSn_mLn2kRXW9Q_N7fq%2Bg%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> > >>>>> >>>>>>>> >> >> >> > -- >>>>> >>>>>>>> >> >> >> > Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> > --- >>>>> >>>>>>>> >> >> >> > You received this message because you are >>>>> subscribed to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> > To unsubscribe from this group and stop receiving >>>>> emails from it, send an email to [email protected]. >>>>> >>>>>>>> >> >> >> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHzzXw%2ByX-ggrOJpXS7p1y0NoWpYrT658Bky%2B9_UW3Kneg%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> -- >>>>> >>>>>>>> >> >> >> Christoph Junghans >>>>> >>>>>>>> >> >> >> Web: http://www.compphys.de >>>>> >>>>>>>> >> >> >> >>>>> >>>>>>>> >> >> >> -- >>>>> >>>>>>>> >> >> >> Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> >> --- >>>>> >>>>>>>> >> >> >> You received this message because you are subscribed >>>>> to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> >> To unsubscribe from this group and stop receiving >>>>> emails from it, send an email to [email protected]. >>>>> >>>>>>>> >> >> >> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e5bXjZrLsJQUBTRAE3T%2BMs4Unrk3SzCzUp_ZZYCHXXnCA%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> > >>>>> >>>>>>>> >> >> > -- >>>>> >>>>>>>> >> >> > Join us on Slack: >>>>> https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> > --- >>>>> >>>>>>>> >> >> > You received this message because you are subscribed >>>>> to the Google Groups "votca" group. >>>>> >>>>>>>> >> >> > To unsubscribe from this group and stop receiving >>>>> emails from it, send an email to [email protected]. >>>>> >>>>>>>> >> >> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHy91W4YdUGKiYrispvdjrfSQhSFHKrWMubs4X8uDGexTQ%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> -- >>>>> >>>>>>>> >> >> Christoph Junghans >>>>> >>>>>>>> >> >> Web: http://www.compphys.de >>>>> >>>>>>>> >> >> >>>>> >>>>>>>> >> >> -- >>>>> >>>>>>>> >> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> >> --- >>>>> >>>>>>>> >> >> You received this message because you are subscribed to >>>>> the Google Groups "votca" group. >>>>> >>>>>>>> >> >> To unsubscribe from this group and stop receiving >>>>> emails from it, send an email to [email protected]. >>>>> >>>>>>>> >> >> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e7KT6hGWYuOTO%3DwVTkgpBG9DWQWes7FQ8DmB%3DexmZ0x0g%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> > >>>>> >>>>>>>> >> > -- >>>>> >>>>>>>> >> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> > --- >>>>> >>>>>>>> >> > You received this message because you are subscribed to >>>>> the Google Groups "votca" group. >>>>> >>>>>>>> >> > To unsubscribe from this group and stop receiving emails >>>>> from it, send an email to [email protected]. >>>>> >>>>>>>> >> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHzq6TrBChPWMEdpKKid8CoLLbb555weSia_SHzx4tX%3D5A%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> -- >>>>> >>>>>>>> >> Christoph Junghans >>>>> >>>>>>>> >> Web: http://www.compphys.de >>>>> >>>>>>>> >> >>>>> >>>>>>>> >> -- >>>>> >>>>>>>> >> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>>> >> --- >>>>> >>>>>>>> >> You received this message because you are subscribed to >>>>> the Google Groups "votca" group. >>>>> >>>>>>>> >> To unsubscribe from this group and stop receiving emails >>>>> from it, send an email to [email protected]. >>>>> >>>>>>>> >> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e7mfQb%2BC5Cfq2RtFtzZiNDHXNeAR8rFqzYq%2BbAg1SGjqw%40mail.gmail.com >>>>> . >>>>> >>>>>>>> > >>>>> >>>>>>>> > -- >>>>> >>>>>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>>> > --- >>>>> >>>>>>>> > You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>>>>>> > To unsubscribe from this group and stop receiving emails >>>>> from it, send an email to [email protected]. >>>>> >>>>>>>> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHy4vWM9Ceaw5scKKeY-fJd0kMBPYziKsLw6qarkNS%3DR9w%40mail.gmail.com >>>>> . >>>>> >>>>>>>> >>>>> >>>>>>>> >>>>> >>>>>>>> >>>>> >>>>>>>> -- >>>>> >>>>>>>> Christoph Junghans >>>>> >>>>>>>> Web: http://www.compphys.de >>>>> >>>>>>>> >>>>> >>>>>>>> -- >>>>> >>>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>>> --- >>>>> >>>>>>>> You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>>>>>> To unsubscribe from this group and stop receiving emails from >>>>> it, send an email to [email protected]. >>>>> >>>>>>>> >>>>> >>>>>>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e4dei82q8VEfajeWidKeRE4m%2BC0h9haLw6j_7qdQ60ixQ%40mail.gmail.com >>>>> . >>>>> >>>>>>> >>>>> >>>>>>> -- >>>>> >>>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>>> --- >>>>> >>>>>>> You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>>>>> To unsubscribe from this group and stop receiving emails from >>>>> it, send an email to [email protected]. >>>>> >>>>>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHyvibXKzOp4e4ig-Lv331HkdZ2X9Titsjvt_ooMiqrQPg%40mail.gmail.com >>>>> . >>>>> >>>>>> >>>>> >>>>>> -- >>>>> >>>>>> Christoph Junghans >>>>> >>>>>> Web: http://www.compphys.de >>>>> >>>>>> >>>>> >>>>>> -- >>>>> >>>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>>> --- >>>>> >>>>>> You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>>>> To unsubscribe from this group and stop receiving emails from >>>>> it, send an email to [email protected]. >>>>> >>>>>> >>>>> >>>>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e7MxFV6fc2WDU0%3D8%2BL%3D%2B4mgaZr4LZ6APYdEqYmtsmmJpA%40mail.gmail.com >>>>> . >>>>> >>>>> >>>>> >>>>> -- >>>>> >>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>>> --- >>>>> >>>>> You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>>> To unsubscribe from this group and stop receiving emails from >>>>> it, send an email to [email protected]. >>>>> >>>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHym1V1DDWnoqELvtNPbFE%3D%2B7KSTE-RCKM2aVArgF5YdRw%40mail.gmail.com >>>>> . >>>>> >>>> >>>>> >>>> -- >>>>> >>>> Christoph Junghans >>>>> >>>> Web: http://www.compphys.de >>>>> >>>> >>>>> >>>> -- >>>>> >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> >>>> --- >>>>> >>>> You received this message because you are subscribed to the >>>>> Google Groups "votca" group. >>>>> >>>> To unsubscribe from this group and stop receiving emails from it, >>>>> send an email to [email protected]. >>>>> >>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e4gh80z%3DUPL8nydGrEm3QV0HqRzYm7cozObdZJZR1QZLA%40mail.gmail.com >>>>> . >>>>> > >>>>> > -- >>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>> > --- >>>>> > You received this message because you are subscribed to the Google >>>>> Groups "votca" group. >>>>> > To unsubscribe from this group and stop receiving emails from it, >>>>> send an email to [email protected]. >>>>> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAFwyQHwt0yXzKSOfqzkxmHsda6x2H5bkUrNqQm-5PyGUNX2Q6w%40mail.gmail.com >>>>> . >>>>> >>>>> >>>>> >>>>> -- >>>>> Christoph Junghans >>>>> Web: http://www.compphys.de >>>>> >>>>> -- >>>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>>> --- >>>>> You received this message because you are subscribed to the Google >>>>> Groups "votca" group. >>>>> To unsubscribe from this group and stop receiving emails from it, send >>>>> an email to [email protected]. >>>>> >>>> To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/CAHG27e7fxS5eBc3B0%2BY2kNVEquJwkJpF3vkfZSFQDE6aPy-6BQ%40mail.gmail.com >>>>> . >>>>> >>>> -- >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> --- >>>> You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> To unsubscribe from this group and stop receiving emails from it, send >>>> an email to [email protected]. >>>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/CAFwyQHy8EPGUnz66WC74EXCrpkAyZ4UJjS6gjOcXZu758i-KUQ%40mail.gmail.com >>>> <https://groups.google.com/d/msgid/votca/CAFwyQHy8EPGUnz66WC74EXCrpkAyZ4UJjS6gjOcXZu758i-KUQ%40mail.gmail.com?utm_medium=email&utm_source=footer> >>>> . >>>> >>> -- >>> Christoph Junghans >>> Web: http://www.compphys.de >>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> You received this message because you are subscribed to the Google >>> Groups "votca" group. >>> To unsubscribe from this group and stop receiving emails from it, send >>> an email to [email protected]. >>> >> To view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/CAHG27e7JGVgFqQKLgvsGXnyAtBJd8JP-L8L9nJ4tcKjm7c4z5Q%40mail.gmail.com >>> <https://groups.google.com/d/msgid/votca/CAHG27e7JGVgFqQKLgvsGXnyAtBJd8JP-L8L9nJ4tcKjm7c4z5Q%40mail.gmail.com?utm_medium=email&utm_source=footer> >>> . >>> >> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/CAFwyQHycbw9%3DjVO_a54J%3D3_R9HKCvdZ6rxDhKDGjORReMOJD-A%40mail.gmail.com >> <https://groups.google.com/d/msgid/votca/CAFwyQHycbw9%3DjVO_a54J%3D3_R9HKCvdZ6rxDhKDGjORReMOJD-A%40mail.gmail.com?utm_medium=email&utm_source=footer> >> . >> > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/CAHG27e6mGSmVE%2BmGn4SRmNoZ1t31nmqg2-vZ16BuFFt5-GWWcw%40mail.gmail.com > <https://groups.google.com/d/msgid/votca/CAHG27e6mGSmVE%2BmGn4SRmNoZ1t31nmqg2-vZ16BuFFt5-GWWcw%40mail.gmail.com?utm_medium=email&utm_source=footer> > . > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAFwyQHziUznLvB%3DpBhAM_SnEn2rTCXdtLuP5Ag4aL5AS6Cfq%3Dw%40mail.gmail.com.
