Make sure it also runs, e.g. adding "-DENABLE_TESTING=ON" and running
"make test".
Or at least do a "source VOTCARC.bash; csg_property --help"
Christoph
On Tue, Apr 2, 2019 at 2:58 PM Mohammad Motevaselian
<h.motevasel...@gmail.com> wrote:
>
> I finally got it installed !
> Next step is to add some codes and changes to the main C++ codes, mainly
> relative entropy.
> I will keep you posted if any question pops up.
>
> Thanks again for your prompt responses.
> Sincerely,
> Hossein
> On Tuesday, April 2, 2019 at 3:14:22 PM UTC-5, Christoph Junghans wrote:
>>
>> I guess you don't need ctp, so add -DBUILD_CTP=OFF to your options.
>> You could also try to compile with mkl, with
>> -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON.
>>
>> Christoph
>>
>> On Tue, Apr 2, 2019 at 2:10 PM Mohammad Motevaselian
>> <h.mote...@gmail.com> wrote:
>> >
>> > I just specified the BOOST path to the cmake. Also I thought the error
>> > that I just posted was due to the manpages so I set it's flag off and it
>> > seemed it was working until I get the following error:
>> >
>> > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:46:45:
>> > error: invalid type in declaration before ';' token
>> > typedef enum CBLAS_DIAG CBLAS_DIAG_t;
>> > ^
>> > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:47:15:
>> > error: using typedef-name 'CBLAS_SIDE' after 'enum'
>> > typedef enum CBLAS_SIDE CBLAS_SIDE_t;
>> > ^
>> > In file included from
>> > /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include/mkl.h:31:0,
>> > from
>> > /u/sciteam/motevase/application/install/votca/tools/include/votca/tools/eigen.h:26,
>> > from
>> > /u/sciteam/motevase/application/install/votca/tools/include/votca/tools/vec.h:26,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/qmatom.h:26,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/orbitals.h:25,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/overlap.h:21,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/src/libctp/overlap.cc:23:
>> > /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include/mkl_cblas.h:46:46:
>> > note: 'CBLAS_SIDE' has a previous declaration here
>> > typedef enum {CblasLeft=141, CblasRight=142} CBLAS_SIDE;
>> > ^
>> > In file included from
>> > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas.h:29:0,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/eigen.h:32,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/include/votca/ctp/linalg.h:33,
>> > from
>> > /u/sciteam/motevase/application/install/votca/ctp/src/libctp/overlap.cc:24:
>> > /sw/xe/gsl/1.16-2015-04/cnl5.2_gnu4.8.2/include/gsl/gsl_blas_types.h:47:45:
>> > error: invalid type in declaration before ';' token
>> > typedef enum CBLAS_SIDE CBLAS_SIDE_t;
>> > ^
>> > [ 87%] Building CXX object
>> > ctp/src/libctp/CMakeFiles/votca_ctp.dir/segment.cc.o
>> > [ 87%] Building CXX object
>> > ctp/src/libctp/CMakeFiles/votca_ctp.dir/sqlapplication.cc.o
>> > make[2]: *** [ctp/src/libctp/CMakeFiles/votca_ctp.dir/overlap.cc.o] Error 1
>> > make[2]: *** Waiting for unfinished jobs....
>> > make[1]: *** [ctp/src/libctp/CMakeFiles/votca_ctp.dir/all] Error 2
>> > make: *** [all] Error 2
>> >
>> > There is not enough description about the error. Any idea as what I can do
>> > to fix this? Below is my cmake command:
>> >
>> > cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=OFF
>> > -DBUILD_MANPAGES=OFF -DEIGEN3_INCLUDE_DIR=${path_eigen3}
>> > -DFFTW3_INCLUDE_DIR=$FFTW_INC -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so
>> > -DBOOST_ROOT=$BOOST_ROOT
>> > -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
>> >
>> > -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/
>> > -DCMAKE_INSTALL_PREFIX=${prefix} ..
>> >
>> > By the way, this the output of ldd:
>> > linux-vdso.so.1 => (0x00002aaaaaaab000)
>> > libdl.so.2 => /lib64/libdl.so.2 (0x00002aaaac226000)
>> > librt.so.1 => /lib64/librt.so.1 (0x00002aaaac42a000)
>> > librca.so.0 => /opt/cray/rca/1.0.0-2.0502.60530.1.63.gem/lib64/librca.so.0
>> > (0x00002aaaac634000)
>> > libz.so.1 => /lib64/libz.so.1 (0x00002aaaac838000)
>> > libfftw3f_mpi.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3f_mpi.so.mpi31.3
>> > (0x00002aaaaca4e000)
>> > libfftw3f_threads.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3f_threads.so.mpi31.3
>> > (0x00002aaaacc65000)
>> > libfftw3f.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3f.so.mpi31.3
>> > (0x00002aaaace6b000)
>> > libfftw3_mpi.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3_mpi.so.mpi31.3
>> > (0x00002aaaad28f000)
>> > libfftw3_threads.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3_threads.so.mpi31.3
>> > (0x00002aaaad4a6000)
>> > libfftw3.so.mpi31.3 =>
>> > /opt/cray/fftw/3.3.4.10/interlagos/lib/libfftw3.so.mpi31.3
>> > (0x00002aaaad6ac000)
>> > libmpich_gnu_49.so.3 =>
>> > /opt/cray/mpt/7.5.0/gni/mpich-gnu/4.9/lib/libmpich_gnu_49.so.3
>> > (0x00002aaaadaa9000)
>> > libm.so.6 => /lib64/libm.so.6 (0x00002aaaae03d000)
>> > libpthread.so.0 => /lib64/libpthread.so.0 (0x00002aaaae2b6000)
>> > libstdc++.so.6 => /opt/gcc/4.9.3/snos/lib64/libstdc++.so.6
>> > (0x00002aaaae4d3000)
>> > libgomp.so.1 => /opt/gcc/4.9.3/snos/lib64/libgomp.so.1 (0x00002aaaae7e4000)
>> > libgcc_s.so.1 => /opt/gcc/4.9.3/snos/lib64/libgcc_s.so.1
>> > (0x00002aaaae9fb000)
>> > libc.so.6 => /lib64/libc.so.6 (0x00002aaaaec12000)
>> > /lib64/ld-linux-x86-64.so.2 (0x0000555555554000)
>> > libxpmem.so.0 => /opt/cray/xpmem/default/lib64/libxpmem.so.0
>> > (0x00002aaaaef8f000)
>> > libugni.so.0 => /opt/cray/ugni/default/lib64/libugni.so.0
>> > (0x00002aaaaf192000)
>> > libudreg.so.0 => /opt/cray/udreg/default/lib64/libudreg.so.0
>> > (0x00002aaaaf3e8000)
>> > libpmi.so.0 => /opt/cray/lib64/libpmi.so.0 (0x00002aaaaf5f1000)
>> >
>> > Regards,
>> > Hossein
>> >
>> > On Tuesday, April 2, 2019 at 2:56:50 PM UTC-5, Christoph Junghans wrote:
>> >>
>> >> On Tue, Apr 2, 2019 at 1:48 PM Mohammad Motevaselian
>> >> <h.mote...@gmail.com> wrote:
>> >> >
>> >> > Dear Christoph,
>> >> > Update on installing VOTCA master branch on Blue Waters cluster:
>> >> >
>> >> > So I have manged to make the cmake working and figured out the BOOST
>> >> > library error from "make -j 32" by manually specifying it to the cmake
>> >> > command ( which is strange because cmake automatically was able to find
>> >> > the Boost Package).
>> >> Sorry, can you give some details on how exactly you fixed it? Which
>> >> cmake option did you use?
>> >>
>> >> > But I am getting the following error while doing "make -j 32":
>> >> libacml.so is the AMD math library, I am not sure why this gets
>> >> pulled. My guess is libgromacs needs it, can you do a
>> >> $ ldd /path/to/libgromacs.so
>> >> to see if libacml show up.
>> >>
>> >> A fix could be to find libacml.so and at its path to LD_LIBRARY_PATH.
>> >>
>> >> Christoph
>> >> >
>> >> > [ 37%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/version.cc.o
>> >> > [ 38%] Linking CXX shared library libvotca_moo.so
>> >> > [ 38%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunction.cc.o
>> >> > [ 39%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctioncbspl.cc.o
>> >> > [ 39%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctionlj126.cc.o
>> >> > [ 39%] Built target votca_property
>> >> > [ 39%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/potentialfunctions/potentialfunctionljg.cc.o
>> >> > [ 39%] Built target votca_moo
>> >> > [ 40%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtopologyreader.cc.o
>> >> > [ 40%] Linking CXX shared library libvotca_kmc.so
>> >> > [ 40%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectoryreader.cc.o
>> >> > [ 41%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectorywriter.cc.o
>> >> > Scanning dependencies of target votca_property_manpage
>> >> > [ 41%] Building votca_property manpage
>> >> > ./votca_property: error while loading shared libraries: libacml.so:
>> >> > cannot open shared object file: No such file or directory
>> >> > make[2]: *** [tools/src/tools/votca_property.man] Error 127
>> >> > make[2]: *** Deleting file `tools/src/tools/votca_property.man'
>> >> > make[1]: ***
>> >> > [tools/src/tools/CMakeFiles/votca_property_manpage.dir/all] Error 2
>> >> > make[1]: *** Waiting for unfinished jobs....
>> >> > [ 41%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytopologyreader.cc.o
>> >> > [ 41%] Built target votca_kmc
>> >> > [ 41%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytrajectoryreader.cc.o
>> >> > [ 42%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/dlpolytrajectorywriter.cc.o
>> >> > [ 42%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/groreader.cc.o
>> >> > [ 43%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/growriter.cc.o
>> >> > [ 43%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdatareader.cc.o
>> >> > [ 43%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdumpreader.cc.o
>> >> > [ 44%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/lammpsdumpwriter.cc.o
>> >> > [ 44%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/pdbreader.cc.o
>> >> > [ 45%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/pdbwriter.cc.o
>> >> > [ 45%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xmltopologyreader.cc.o
>> >> > [ 46%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xyzreader.cc.o
>> >> > [ 46%] Building CXX object
>> >> > csg/src/libcsg/CMakeFiles/votca_csg.dir/modules/io/xyzwriter.cc.o
>> >> > [ 46%] Linking CXX shared library libvotca_csg.so
>> >> > [ 46%] Built target votca_csg
>> >> > make: *** [all] Error 2
>> >> >
>> >> > I have no idea how to fix this. I would really appreciate any help on
>> >> > this.
>> >> > Sincerely,
>> >> > Hossein
>> >> >
>> >> > On Sunday, March 31, 2019 at 6:50:11 PM UTC-5, Mohammad Motevaselian
>> >> > wrote:
>> >> >>
>> >> >> By looking at the output of the cmake process, the Boost libraries
>> >> >> were found. Only during the make command the error appears.
>> >> >> I will try to do cmake again by manually specifying the boost_root and
>> >> >> see if it works. Also I did do make VERBOSE=1, here is the output:
>> >> >>
>> >> >> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake
>> >> >> -H/u/sciteam/motevase/application/install/votca
>> >> >> -B/u/sciteam/motevase/application/install/votca/build
>> >> >> --check-build-system CMakeFiles/Makefile.cmake 0
>> >> >> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E
>> >> >> cmake_progress_start
>> >> >> /u/sciteam/motevase/application/install/votca/build/CMakeFiles
>> >> >> /u/sciteam/motevase/application/install/votca/build/CMakeFiles/progress.marks
>> >> >> make -f CMakeFiles/Makefile2 all
>> >> >> make[1]: Entering directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> make -f ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build.make
>> >> >> ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/depend
>> >> >> make[2]: Entering directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> cd /u/sciteam/motevase/application/install/votca/build &&
>> >> >> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends
>> >> >> "Unix Makefiles" /u/sciteam/motevase/application/install/votca
>> >> >> /u/sciteam/motevase/application/install/votca/ctp/src/libkmc
>> >> >> /u/sciteam/motevase/application/install/votca/build
>> >> >> /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc
>> >> >> /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/DependInfo.cmake
>> >> >> --color=
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> make -f ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build.make
>> >> >> ctp/src/libkmc/CMakeFiles/gitversion-kmc.dir/build
>> >> >> make[2]: Entering directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> cd /u/sciteam/motevase/application/install/votca/build/ctp/src/libkmc
>> >> >> && /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake
>> >> >> -DTOP_SOURCE_DIR="/u/sciteam/motevase/application/install/votca"
>> >> >> -DGIT_EXECUTABLE="/sw/EasyBuild/software/git/2.17.0/bin/git" -P
>> >> >> /u/sciteam/motevase/application/install/votca/ctp/CMakeModules/gitversion.cmake
>> >> >> Current git revision is b2da0c7
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> [ 0%] Built target gitversion-kmc
>> >> >> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make
>> >> >> tools/src/libtools/CMakeFiles/gitversion.dir/depend
>> >> >> make[2]: Entering directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> cd /u/sciteam/motevase/application/install/votca/build &&
>> >> >> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends
>> >> >> "Unix Makefiles" /u/sciteam/motevase/application/install/votca
>> >> >> /u/sciteam/motevase/application/install/votca/tools/src/libtools
>> >> >> /u/sciteam/motevase/application/install/votca/build
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools/CMakeFiles/gitversion.dir/DependInfo.cmake
>> >> >> --color=
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> make -f tools/src/libtools/CMakeFiles/gitversion.dir/build.make
>> >> >> tools/src/libtools/CMakeFiles/gitversion.dir/build
>> >> >> make[2]: Entering directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> cd
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools
>> >> >> && /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake
>> >> >> -DTOP_SOURCE_DIR="/u/sciteam/motevase/application/install/votca"
>> >> >> -DGIT_EXECUTABLE="/sw/EasyBuild/software/git/2.17.0/bin/git"
>> >> >> -DMERCURIAL_EXECUTABLE="" -P
>> >> >> /u/sciteam/motevase/application/install/votca/tools/CMakeModules/gitversion.cmake
>> >> >> Current git revision is b2da0c7
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/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
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> cd /u/sciteam/motevase/application/install/votca/build &&
>> >> >> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E cmake_depends
>> >> >> "Unix Makefiles" /u/sciteam/motevase/application/install/votca
>> >> >> /u/sciteam/motevase/application/install/votca/tools/src/libtools
>> >> >> /u/sciteam/motevase/application/install/votca/build
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools/CMakeFiles/votca_tools.dir/DependInfo.cmake
>> >> >> --color=
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/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
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> [ 1%] Linking CXX shared library libvotca_tools.so
>> >> >> cd
>> >> >> /u/sciteam/motevase/application/install/votca/build/tools/src/libtools
>> >> >> && /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E
>> >> >> cmake_link_script CMakeFiles/votca_tools.dir/link.txt --verbose=1
>> >> >> /opt/cray/craype/2.5.8/bin/CC -O3 -DNDEBUG -shared
>> >> >> -Wl,-soname,libvotca_tools.so.6 -o libvotca_tools.so.6
>> >> >> CMakeFiles/votca_tools.dir/akimaspline.cc.o
>> >> >> CMakeFiles/votca_tools.dir/application.cc.o
>> >> >> CMakeFiles/votca_tools.dir/colors.cc.o
>> >> >> CMakeFiles/votca_tools.dir/correlate.cc.o
>> >> >> CMakeFiles/votca_tools.dir/crosscorrelate.cc.o
>> >> >> CMakeFiles/votca_tools.dir/cubicspline.cc.o
>> >> >> CMakeFiles/votca_tools.dir/datacollection.cc.o
>> >> >> CMakeFiles/votca_tools.dir/edge.cc.o
>> >> >> CMakeFiles/votca_tools.dir/edgecontainer.cc.o
>> >> >> CMakeFiles/votca_tools.dir/elements.cc.o
>> >> >> CMakeFiles/votca_tools.dir/globals.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graph.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graph_bf_visitor.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graph_df_visitor.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graphalgorithm.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graphdistvisitor.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graphnode.cc.o
>> >> >> CMakeFiles/votca_tools.dir/graphvisitor.cc.o
>> >> >> CMakeFiles/votca_tools.dir/histogram.cc.o
>> >> >> CMakeFiles/votca_tools.dir/histogramnew.cc.o
>> >> >> CMakeFiles/votca_tools.dir/linalg.cc.o
>> >> >> CMakeFiles/votca_tools.dir/linspline.cc.o
>> >> >> CMakeFiles/votca_tools.dir/matrix.cc.o
>> >> >> CMakeFiles/votca_tools.dir/mutex.cc.o
>> >> >> CMakeFiles/votca_tools.dir/parcer.cc.o
>> >> >> CMakeFiles/votca_tools.dir/parsexml.cc.o
>> >> >> CMakeFiles/votca_tools.dir/property.cc.o
>> >> >> CMakeFiles/votca_tools.dir/propertyiomanipulator.cc.o
>> >> >> CMakeFiles/votca_tools.dir/random2.cc.o
>> >> >> CMakeFiles/votca_tools.dir/rangeparser.cc.o
>> >> >> CMakeFiles/votca_tools.dir/reducededge.cc.o
>> >> >> CMakeFiles/votca_tools.dir/reducedgraph.cc.o
>> >> >> CMakeFiles/votca_tools.dir/spline.cc.o
>> >> >> CMakeFiles/votca_tools.dir/table.cc.o
>> >> >> CMakeFiles/votca_tools.dir/thread.cc.o
>> >> >> CMakeFiles/votca_tools.dir/tokenizer.cc.o
>> >> >> CMakeFiles/votca_tools.dir/version.cc.o
>> >> >> CMakeFiles/votca_tools.dir/database.cc.o
>> >> >> CMakeFiles/votca_tools.dir/statement.cc.o -lboost_program_options
>> >> >> -lboost_filesystem -lboost_system -lmkl_rt
>> >> >> /opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libiomp5.so
>> >> >>
>> >> >> /opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libimf.so
>> >> >> -lsqlite3 -lfftw3f -lexpat -lm
>> >> >> /usr/bin/ld: cannot find -lboost_program_options
>> >> >> /usr/bin/ld: cannot find -lboost_filesystem
>> >> >> /usr/bin/ld: cannot find -lboost_system
>> >> >> /usr/bin/ld: cannot find -lmkl_rt
>> >> >> /usr/bin/sha1sum: libvotca_tools.so.6: No such file or directory
>> >> >> collect2: error: ld returned 1 exit status
>> >> >> make[2]: *** [tools/src/libtools/libvotca_tools.so.6] Error 1
>> >> >> make[2]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> make[1]: *** [tools/src/libtools/CMakeFiles/votca_tools.dir/all] Error
>> >> >> 2
>> >> >> make[1]: Leaving directory
>> >> >> `/mnt/a/u/sciteam/motevase/application/install/votca/build'
>> >> >> make: *** [all] Error 2
>> >> >>
>> >> >> Regards,
>> >> >> Hossein
>> >> >>
>> >> >>
>> >> >> On Sunday, March 31, 2019 at 5:59:04 PM UTC-5, Christoph Junghans
>> >> >> wrote:
>> >> >>>
>> >> >>> On Sun, Mar 31, 2019 at 4:30 PM Mohammad Motevaselian
>> >> >>> <h.mote...@gmail.com> wrote:
>> >> >>> >
>> >> >>> > So with
>> >> >>> > -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/
>> >> >>> > cmake is able to find the gromacs version, so that is good.
>> >> >>> > But it gives error for not finding LIB_XTP and the XTP related
>> >> >>> > stuff. I turned the flag off by using -DBUILD_XTP=OFF and the
>> >> >>> > configuration is done. But when I do make -j 12, the following
>> >> >>> > error pops up:
>> >> >>> > [ 0%] Built target gitversion
>> >> >>> > [ 0%] Built target gitversion-kmc
>> >> >>> > [ 0%] Built target gitversion-moo
>> >> >>> > [ 0%] Built target gitversion-ctp
>> >> >>> > [ 0%] Built target gitversion-csg
>> >> >>> > [ 0%] Built target csg_inverse_build
>> >> >>> > [ 1%] Built target votca_compare_build
>> >> >>> > [ 1%] Built target votca_tools_manpages
>> >> >>> > [ 1%] Built target csg_call_build
>> >> >>> > Current git revision is b2da0c7
>> >> >>> > Current git revision is b2da0c7
>> >> >>> > [ 1%] Built target ctp_update
>> >> >>> > [ 1%] Built target ctp_testsuite
>> >> >>> > [ 2%] Linking CXX shared library libvotca_tools.so
>> >> >>> > /usr/bin/ld: cannot find -lboost_program_options
>> >> >>> > /usr/bin/ld: cannot find -lboost_filesystem
>> >> >>> > /usr/bin/ld: cannot find -lboost_system
>> >> >>> > /usr/bin/ld: cannot find -lmkl_rt
>> >> >>> > /usr/bin/sha1sum: libvotca_tools.so.6: No such file or directory
>> >> >>> > collect2: error: ld returned 1 exit status
>> >> >>> > make[2]: *** [tools/src/libtools/libvotca_tools.so.6] Error 1
>> >> >>> > make[1]: *** [tools/src/libtools/CMakeFiles/votca_tools.dir/all]
>> >> >>> > Error 2
>> >> >>> > make: *** [all] Error 2
>> >> >>> >
>> >> >>> > I have already specified an installation path for CMAKE via
>> >> >>> > ${prefix} variable. Is it trying to install VOTCA in /usr/bin ?
>> >> >>> This has nothing to do with the prefix, that is only used during
>> >> >>> "make install".
>> >> >>>
>> >> >>> For relevant error is:
>> >> >>> > /usr/bin/ld: cannot find -lboost_program_options
>> >> >>> > /usr/bin/ld: cannot find -lboost_filesystem
>> >> >>> > /usr/bin/ld: cannot find -lboost_system
>> >> >>> > /usr/bin/ld: cannot find -lmkl_rt
>> >> >>> which means the linker (/usr/bin/ld) was not able to find your boost
>> >> >>> libraries.
>> >> >>>
>> >> >>> You can run "make VERBOSE=1" to see what command actually triggers
>> >> >>> the issue.
>> >> >>>
>> >> >>> Christoph
>> >> >>>
>> >> >>> >
>> >> >>> > Regards,
>> >> >>> > Hossein
>> >> >>> >
>> >> >>> >
>> >> >>> >
>> >> >>> > On Sunday, March 31, 2019 at 5:07:02 PM UTC-5, Christoph Junghans
>> >> >>> > wrote:
>> >> >>> >>
>> >> >>> >> I looked at the original error message again
>> >> >>> >> Could NOT find GROMACS: Found unsuitable version "0", but required
>> >> >>> >> is at
>> >> >>> >> least "20160000" (found
>> >> >>> >>
>> >> >>> >> /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so)
>> >> >>> >>
>> >> >>> >> It seems the gromacs version could not be detected correctly?
>> >> >>> >> Can you try
>> >> >>> >> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include
>> >> >>> >> (with the /gromacs at the end)?
>> >> >>> >>
>> >> >>> >> Christoph
>> >> >>> >>
>> >> >>> >> On Sun, Mar 31, 2019 at 3:21 PM Mohammad Motevaselian
>> >> >>> >> <h.mote...@gmail.com> wrote:
>> >> >>> >> >
>> >> >>> >> > Thank for your prompt response. When I looked at the Blue
>> >> >>> >> > Water's compiling page
>> >> >>> >> > (https://bluewaters.ncsa.illinois.edu/compiling), they
>> >> >>> >> > mentioned " ... do NOT use mpicc (for instance) to compile MPI
>> >> >>> >> > codes, the cc or CC wrapper already contains the proper compiler
>> >> >>> >> > and library invocations."
>> >> >>> >> > That's why I have the follwoing in my installation script:
>> >> >>> >> > export CC=cc
>> >> >>> >> > export CXX=CC
>> >> >>> >> >
>> >> >>> >> > I have also looked at the CMakeError.log, but I can't figured
>> >> >>> >> > out what's the problem. Below is the CMakeError.log content.
>> >> >>> >> > Any ideas how to fix the error?
>> >> >>> >> >
>> >> >>> >> > Performing C SOURCE FILE Test HAVE_AIX failed with the following
>> >> >>> >> > output:
>> >> >>> >> > Change Dir:
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp
>> >> >>> >> >
>> >> >>> >> > Run Build Command:"/usr/bin/gmake" "cmTC_f612b/fast"
>> >> >>> >> > /usr/bin/gmake -f CMakeFiles/cmTC_f612b.dir/build.make
>> >> >>> >> > CMakeFiles/cmTC_f612b.dir/build
>> >> >>> >> > gmake[1]: Entering directory
>> >> >>> >> > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
>> >> >>> >> > Building C object CMakeFiles/cmTC_f612b.dir/src.c.o
>> >> >>> >> > /opt/cray/craype/2.5.8/bin/cc -DHAVE_AIX -o
>> >> >>> >> > CMakeFiles/cmTC_f612b.dir/src.c.o -c
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c:
>> >> >>> >> > In function 'main':
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp/src.c:3:8:
>> >> >>> >> > error: #error
>> >> >>> >> > #error
>> >> >>> >> > ^
>> >> >>> >> > gmake[1]: *** [CMakeFiles/cmTC_f612b.dir/src.c.o] Error 1
>> >> >>> >> > gmake[1]: Leaving directory
>> >> >>> >> > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
>> >> >>> >> > gmake: *** [cmTC_f612b/fast] Error 2
>> >> >>> >> >
>> >> >>> >> > Source file was:
>> >> >>> >> > int main(void) {
>> >> >>> >> > #ifndef _AIX
>> >> >>> >> > #error
>> >> >>> >> > #endif
>> >> >>> >> > return 0;
>> >> >>> >> > }
>> >> >>> >> > Determining if the function gmx_is_double_precision exists in
>> >> >>> >> > the
>> >> >>> >> > /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
>> >> >>> >> > failed with the following output:
>> >> >>> >> > Change Dir:
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp
>> >> >>> >> >
>> >> >>> >> > Run Build Command:"/usr/bin/gmake" "cmTC_7fa2f/fast"
>> >> >>> >> > /usr/bin/gmake -f CMakeFiles/cmTC_7fa2f.dir/build.make
>> >> >>> >> > CMakeFiles/cmTC_7fa2f.dir/build
>> >> >>> >> > gmake[1]: Entering directory
>> >> >>> >> > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
>> >> >>> >> > Building CXX object
>> >> >>> >> > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o
>> >> >>> >> > /opt/cray/craype/2.5.8/bin/CC
>> >> >>> >> > -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -o
>> >> >>> >> > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -c
>> >> >>> >> > /u/sciteam/motevase/application/install/votca/csg/CMakeModules/CheckFunctionExists.cpp
>> >> >>> >> > Linking CXX executable cmTC_7fa2f
>> >> >>> >> > /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/bin/cmake -E
>> >> >>> >> > cmake_link_script CMakeFiles/cmTC_7fa2f.dir/link.txt --verbose=1
>> >> >>> >> > /opt/cray/craype/2.5.8/bin/CC
>> >> >>> >> > -DCHECK_FUNCTION_EXISTS=gmx_is_double_precision -dynamic
>> >> >>> >> > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o -o
>> >> >>> >> > cmTC_7fa2f
>> >> >>> >> > -Wl,-rpath,/u/sciteam/motevase/application/gromacs-2019.1/lib64
>> >> >>> >> > /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
>> >> >>> >> > CMakeFiles/cmTC_7fa2f.dir/CheckFunctionExists.cpp.o: In function
>> >> >>> >> > `main':
>> >> >>> >> > CheckFunctionExists.cpp:(.text+0x10): undefined reference to
>> >> >>> >> > `gmx_is_double_precision()'
>> >> >>> >> > /usr/bin/ld: link errors found, deleting executable `cmTC_7fa2f'
>> >> >>> >> > /usr/bin/sha1sum: cmTC_7fa2f: No such file or directory
>> >> >>> >> > collect2: error: ld returned 1 exit status
>> >> >>> >> > gmake[1]: *** [cmTC_7fa2f] Error 1
>> >> >>> >> > gmake[1]: Leaving directory
>> >> >>> >> > `/mnt/a/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeTmp'
>> >> >>> >> > gmake: *** [cmTC_7fa2f/fast] Error 2
>> >> >>> >> >
>> >> >>> >> > Thanks again.
>> >> >>> >> > Hossein
>> >> >>> >> >
>> >> >>> >> >
>> >> >>> >> > On Sunday, March 31, 2019 at 4:06:09 PM UTC-5, Christoph
>> >> >>> >> > Junghans wrote:
>> >> >>> >> >>
>> >> >>> >> >>
>> >> >>> >> >>
>> >> >>> >> >> On Sun, Mar 31, 2019 at 14:57 Mohammad Motevaselian
>> >> >>> >> >> <h.mote...@gmail.com> wrote:
>> >> >>> >> >>>
>> >> >>> >> >>> Hi,
>> >> >>> >> >>>
>> >> >>> >> >>> I am trying to install VOTCA software on Blue waters cluster.
>> >> >>> >> >>> Below is my installation script:
>> >> >>> >> >>>
>> >> >>> >> >>> module swap PrgEnv-cray PrgEnv-gnu
>> >> >>> >> >>> module add cmake/3.9.4
>> >> >>> >> >>> module add fftw
>> >> >>> >> >>> module add boost/1.63.0
>> >> >>> >> >>> module add intel/18.0.3.222
>> >> >>> >> >>> module add cblas
>> >> >>> >> >>> export CRAYPE_LINK_TYPE=dynamic
>> >> >>> >> >>> export CRAY_ADD_RPATH=yes
>> >> >>> >> >>> export CC=cc
>> >> >>> >> >>> export CXX=CC
>> >> >>> >> >>> export FC=ftn
>> >> >>> >> >>>
>> >> >>> >> >>> prefix=/u/sciteam/motevase/application/install/votca-master/
>> >> >>> >> >>> version=master
>> >> >>> >> >>> git clone -b ${version} --recursive
>> >> >>> >> >>> https://github.com/votca/votca.git
>> >> >>> >> >>> cd votca
>> >> >>> >> >>> mkdir build
>> >> >>> >> >>> cd build
>> >> >>> >> >>> path_eigen3=/u/sciteam/motevase/application/eigen3.3.7/include/eigen3
>> >> >>> >> >>> cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=ON
>> >> >>> >> >>> -DEIGEN3_INCLUDE_DIR=${path_eigen3}
>> >> >>> >> >>> -DFFTW3_INCLUDE_DIR=$FFTW_INC
>> >> >>> >> >>> -DFFTW3_LIBRARY=$FFTW_DIR/libfftw3f.so
>> >> >>> >> >>> -DGROMACS_LIBRARY=/u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so
>> >> >>> >> >>>
>> >> >>> >> >>> -DGROMACS_INCLUDE_DIR=/u/sciteam/motevase/application/gromacs-2019.1/include/gromacs
>> >> >>> >> >>> -DCMAKE_INSTALL_PREFIX=${prefix} ..
>> >> >>> >> >>>
>> >> >>> >> >>>
>> >> >>> >> >>> But I am getting the following error:
>> >> >>> >> >>>
>> >> >>> >> >>> Fault line: DOTFILE_DIRS =
>> >> >>> >> >>> Call Stack (most recent call first):
>> >> >>> >> >>> tools/share/doc/CMakeLists.txt:1 (find_package)
>> >> >>> >> >>> This warning is for project developers. Use -Wno-dev to
>> >> >>> >> >>> suppress it.
>> >> >>> >> >>>
>> >> >>> >> >>> -- Could NOT find TXT2TAGS (missing: TXT2TAGS_EXECUTABLE)
>> >> >>> >> >>> txt2tags not found, help cmake to find it by setting
>> >> >>> >> >>> TXT2TAGS_EXECUTABLE
>> >> >>> >> >>> -- Boost version: 1.63.0
>> >> >>> >> >>> -- Found the following Boost libraries:
>> >> >>> >> >>> -- program_options
>> >> >>> >> >>> -- filesystem
>> >> >>> >> >>> -- system
>> >> >>> >> >>> -- Checking for module 'libvotca_tools'
>> >> >>> >> >>> -- Package 'fftw3', required by 'libvotca_tools', not found
>> >> >>> >> >>> -- Intel(R) MKL was found:
>> >> >>> >> >>> MKL_INCLUDE_DIRS:
>> >> >>> >> >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/include
>> >> >>> >> >>> MKL_LIBRARY_DIRS:
>> >> >>> >> >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64
>> >> >>> >> >>> MKL_LIBRARIES:
>> >> >>> >> >>> /opt/intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64/libmkl_rt.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libiomp5.so;/opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/lib/intel64/libimf.so
>> >> >>> >> >>> -- Checking for module 'sqlite3'
>> >> >>> >> >>> -- Found sqlite3, version 3.7.6.3
>> >> >>> >> >>> -- Checking for module 'libgromacs_d'
>> >> >>> >> >>> -- No package 'libgromacs_d' found
>> >> >>> >> >>> -- Checking for module 'libgromacs'
>> >> >>> >> >>> -- No package 'libgromacs' found
>> >> >>> >> >>> CMake Error at
>> >> >>> >> >>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:137
>> >> >>> >> >>> (message):
>> >> >>> >> >>> Could NOT find GROMACS: Found unsuitable version "0", but
>> >> >>> >> >>> required is at
>> >> >>> >> >>> least "20160000" (found
>> >> >>> >> >>>
>> >> >>> >> >>> /u/sciteam/motevase/application/gromacs-2019.1/lib64/libgromacs_mpi.so)
>> >> >>> >> >>> Call Stack (most recent call first):
>> >> >>> >> >>>
>> >> >>> >> >>> /mnt/a/sw/xe/cmake/3.9.4/sles11.3_gnu4.9.3/share/cmake-3.9/Modules/FindPackageHandleStandardArgs.cmake:375
>> >> >>> >> >>> (_FPHSA_FAILURE_MESSAGE)
>> >> >>> >> >>> csg/CMakeModules/FindGROMACS.cmake:76
>> >> >>> >> >>> (find_package_handle_standard_args)
>> >> >>> >> >>> csg/CMakeLists.txt:85 (find_package)
>> >> >>> >> >>>
>> >> >>> >> >>>
>> >> >>> >> >>> -- Configuring incomplete, errors occurred!
>> >> >>> >> >>> See also
>> >> >>> >> >>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeOutput.log".
>> >> >>> >> >>> See also
>> >> >>> >> >>> "/u/sciteam/motevase/application/install/votca/build/CMakeFiles/CMakeError.log".
>> >> >>> >> >>>
>> >> >>> >> >>> It seems the error is due to the version of gromacs, but I am
>> >> >>> >> >>> using Gromacs 2019.1.
>> >> >>> >> >>> I would appreciate you help on this.
>> >> >>> >> >>
>> >> >>> >> >>
>> >> >>> >> >>
>> >> >>> >> >> You should have a look at your CMakeError.log, but my guess is
>> >> >>> >> >> that if you want to use an mpi-enable libgromacs you need to
>> >> >>> >> >> use an mpi compiler.
>> >> >>> >> >>
>> >> >>> >> >> I would recommend using a serial libgromacs.
>> >> >>> >> >>
>> >> >>> >> >> Christoph
>> >> >>> >> >>>
>> >> >>> >> >>>
>> >> >>> >> >>> Sincerely,
>> >> >>> >> >>> Hossein
>> >> >>> >> >>>
>> >> >>> >> >>> --
>> >> >>> >> >>> 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 vo...@googlegroups.com.
>> >> >>> >> >>> To post to this group, send email to vo...@googlegroups.com.
>> >> >>> >> >>> Visit this group at https://groups.google.com/group/votca.
>> >> >>> >> >>> For more options, visit https://groups.google.com/d/optout.
>> >> >>> >> >>
>> >> >>> >> >> --
>> >> >>> >> >> Christoph Junghans
>> >> >>> >> >> Web: http://www.compphys.de
>> >> >>> >> >
>> >> >>> >> > --
>> >> >>> >> > 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 vo...@googlegroups.com.
>> >> >>> >> > To post to this group, send email to vo...@googlegroups.com.
>> >> >>> >> > Visit this group at https://groups.google.com/group/votca.
>> >> >>> >> > For more options, visit https://groups.google.com/d/optout.
>> >> >>> >>
>> >> >>> >>
>> >> >>> >>
>> >> >>> >> --
>> >> >>> >> Christoph Junghans
>> >> >>> >> Web: http://www.compphys.de
>> >> >>> >
>> >> >>> > --
>> >> >>> > 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 vo...@googlegroups.com.
>> >> >>> > To post to this group, send email to vo...@googlegroups.com.
>> >> >>> > Visit this group at https://groups.google.com/group/votca.
>> >> >>> > For more options, visit https://groups.google.com/d/optout.
>> >> >>>
>> >> >>>
>> >> >>>
>> >> >>> --
>> >> >>> Christoph Junghans
>> >> >>> Web: http://www.compphys.de
>> >> >
>> >> > --
>> >> > 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 vo...@googlegroups.com.
>> >> > To post to this group, send email to vo...@googlegroups.com.
>> >> > Visit this group at https://groups.google.com/group/votca.
>> >> > For more options, visit https://groups.google.com/d/optout.
>> >>
>> >>
>> >>
>> >> --
>> >> Christoph Junghans
>> >> Web: http://www.compphys.de
>> >
>> > --
>> > 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 vo...@googlegroups.com.
>> > To post to this group, send email to vo...@googlegroups.com.
>> > Visit this group at https://groups.google.com/group/votca.
>> > For more options, visit https://groups.google.com/d/optout.
>>
>>
>>
>> --
>> Christoph Junghans
>> Web: http://www.compphys.de
>
> --
> 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 votca+unsubscr...@googlegroups.com.
> To post to this group, send email to votca@googlegroups.com.
> Visit this group at https://groups.google.com/group/votca.
> For more options, visit https://groups.google.com/d/optout.
--
Christoph Junghans
Web: http://www.compphys.de
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