2012/10/16 Valentina <[email protected]>: > I am now trying to install th developer version on the cluster: > > ./build.sh -DWITH_SQLITE3=NO -DEXTERNAL_BOOST=OFF > -DGSL_INCLUDE_DIR=/share/apps/gsl/include > -DGSL_LIBRARY=/share/apps/gsl/lib/libgsl.so > -DGSLCBLAS_LIBRARY=/share/apps/gsl/lib/libgslcblas.so > -DFFTW3_INCLUDE_DIR=/share/apps/fftw3_d/include > -DFFTW3_LIBRARY=/share/apps/fftw3_d/lib/libfftw3.so > -DGROMACS_INCLUDE_DIR=/share/apps/gromacs/include > -DGROMACS_LIBRARY=/share/apps/gromacs/lib/libgmx.so > -DGROMACS_DEP_LIBARIES="/share/apps/gsl/lib/libgslcblas.so;/share/apps/gsl/lib/libgsl.so" > --prefix /share/apps/votca --dev tools csg > > This line worked for the last installation we have done > (I have also tried-DEXTERNAL_BOOST=NO ) Due to a lack of manpower and other reason, we have removed the bundled version of boost in VOTCA 1.3 a while ago (see my other email), that is why boost is now a mandatory dependency.
I am sorry for that, but you will have to install it or get it installed by your admin. Christoph > > and I am getting the error. Could you advise me, please, where I am going > wrong > > Thank you > > CMake Error at CMakeModules/FindBoost.cmake:912 (message): > Unable to find the requested Boost libraries. > > Unable to find the Boost header files. Please set BOOST_ROOT to the root > directory containing Boost or BOOST_INCLUDEDIR to the directory containing > Boost's headers. > Call Stack (most recent call first): > src/CMakeLists.txt:1 (find_package) > > > -- Found EXPAT: /usr/lib64/libexpat.so > -- checking for module 'fftw3' > -- package 'fftw3' not found > -- Found FFTW3: /share/apps/fftw3_d/lib/libfftw3.so > -- Looking for fftw_plan_r2r_1d in /share/apps/fftw3_d/lib/libfftw3.so;m > -- Looking for fftw_plan_r2r_1d in /share/apps/fftw3_d/lib/libfftw3.so;m - > found > -- checking for module 'gsl' > -- package 'gsl' not found > -- Found GSL: /share/apps/gsl/lib/libgsl.so > -- Looking for cblas_dsyrk in /share/apps/gsl/lib/libgslcblas.so;m > -- Looking for cblas_dsyrk in /share/apps/gsl/lib/libgslcblas.so;m - found > -- Looking for gsl_linalg_QR_decomp in > /share/apps/gsl/lib/libgsl.so;/share/apps/gsl/lib/libgslcblas.so;m > -- Looking for gsl_linalg_QR_decomp in > /share/apps/gsl/lib/libgsl.so;/share/apps/gsl/lib/libgslcblas.so;m - found > -- Performing Test HAVE_AIX > -- Performing Test HAVE_AIX - Failed > -- Could NOT find Doxygen (missing: DOXYGEN_EXECUTABLE) > CMake Error: The following variables are used in this project, but they are > set to NOTFOUND. > Please set them or make sure they are set and tested correctly in the CMake > files: > Boost_INCLUDE_DIR (ADVANCED) > used as include directory in directory /root/tools/src/libtools > used as include directory in directory /root/tools/src/libtools > used as include directory in directory /root/tools/src/tools > Boost_PROGRAM_OPTIONS_LIBRARY (ADVANCED) > linked by target "votca_tools" in directory /root/tools/src/libtools > > -- Configuring incomplete, errors occurred! > > > > On Tuesday, October 16, 2012 3:29:01 PM UTC+1, Christoph Junghans wrote: >> >> 2012/10/16 Valentina <[email protected]>: >> > Hello! >> > >> > I am trying to install votca with --dev and getting this: >> > >> > done with csg >> > Unknown progamm '--dev', I know: tools csg csg-tutorials csgapps >> > csg-testsuite csg-manual gromacs (disable this check with --no-progcheck >> > option) >> I guess, you mixed up the order, "--dev" has to come before the program >> names: >> $ ./build.sh --prefix ${prefix} --dev tools csg >> >> Christoph >> > >> > How do I get the dev version? I need to do IBI for bonded. >> > >> > Thanks! >> > >> > >> > On Saturday, September 29, 2012 7:33:32 AM UTC+1, Valentina wrote: >> >> >> >> Thank you very much, Christoph! >> >> >> >> I already have all of the potentials:) I was just little confused with >> >> versions and which one does IBI for bonded; and if I am not specifying >> >> things correctly in the settigs.xml >> >> >> >> I think I have 1.2.3 installed atm, so I am refining non-bonded for >> >> this >> >> system. >> >> I have done IBI bonded with our own code already;) but I was hoping I >> >> can >> >> do it within Votca. >> >> >> >> Have a good weekend, >> >> Valentina >> >> >> >> >> >> >> >> On Friday, September 28, 2012 6:05:02 PM UTC+1, Christoph Junghans >> >> wrote: >> >>> >> >>> Hi, >> >>> >> >>> 2012/9/28 Valentina <[email protected]>: >> >>> > Hello! >> >>> > >> >>> > I am a little confused here. >> >>> > >> >>> > I have read somewhere that Votca 1.3 (? I thought latest version is >> >>> > 1.2.3) >> >>> > supports IBI for bonded - is this right? >> >>> Yes, it is implemented in the devlopment version and will be released >> >>> in >> >>> 1.3. >> >>> You can build it using the "--dev" option of build.sh, >> >>> >> >>> > >> >>> > If so, how do I implement it? I have attatched my settings file >> >>> > (saved >> >>> > in >> >>> > .odt,but used as .xml on the machine). This doesn't seem to do more >> >>> > then >> >>> > fitting the nonbonded C-C potential. Am I missing something? >> >>> There is an example in the tutorials: >> >>> >> >>> >> >>> <http://code.google.com/p/votca/source/browse/?repo=csg-tutorials#hg%2Fhexane%2Fibi_bonded> >> >>> >> >>> Your settings file looks good, except you will need an xml mapping >> >>> file (cg.inverse.map) to make VOTCA understand. which atoms belong to >> >>> which bond and angle. >> >>> Have a look at hexane_cg.xml in above example. The best is to run >> >>> csg_stat with "--cg map.xml" option by hand first to see if the >> >>> distributions are right. >> >>> And there is one more glitch, every bonded interaction will need a >> >>> potential input (pot.in file). >> >>> >> >>> Cheers, >> >>> >> >>> Christoph >> >>> >> >>> > >> >>> > Many thanks! >> >>> > Valentina >> >>> > >> >>> > -- >> >>> > You received this message because you are subscribed to the Google >> >>> > Groups >> >>> > "votca" group. >> >>> > To view this discussion on the web visit >> >>> > https://groups.google.com/d/msg/votca/-/YpupeBEK0_4J. >> >>> > To post to this group, send email to [email protected]. >> >>> > To unsubscribe from this group, send email to >> >>> > [email protected]. >> >>> > For more options, visit this group at >> >>> > http://groups.google.com/group/votca?hl=en. >> >>> >> >>> >> >>> >> >>> -- >> >>> Christoph Junghans >> >>> Web: http://www.compphys.de >> > >> > -- >> > You received this message because you are subscribed to the Google >> > Groups >> > "votca" group. >> > To view this discussion on the web visit >> > https://groups.google.com/d/msg/votca/-/56wJuKUTv7kJ. >> > >> > To post to this group, send email to [email protected]. >> > To unsubscribe from this group, send email to >> > [email protected]. >> > For more options, visit this group at >> > http://groups.google.com/group/votca?hl=en. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To view this discussion on the web visit > https://groups.google.com/d/msg/votca/-/rqongRKdI28J. > > To post to this group, send email to [email protected]. > To unsubscribe from this group, send email to > [email protected]. > For more options, visit this group at > http://groups.google.com/group/votca?hl=en. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
