Comment by [email protected]:
==== Installing VOTCA 1.2.2 (on Rocks 6 Cluster) ====
Make sure *gsl* and *cmake* are installed on the system.
*gsl*
Installing by hand:
Get a copy of gsl-1.15 from http://ftp.heanet.ie/mirrors/gnu/gsl/ and
extract:
{{{ tar -xzvf gsl-*.tar.gz
./configure --enable-shared --prefix=/share/apps/gsl
make
make install}}}
Please note, we install to the folder /share/apps/ on out cluster, but it
does not necessarily have to be it.
*cmake*
Next get a copy of cmake-2.8.8:
{{{wget http://www.cmake.org/files/v2.8/cmake-2.8.8.tar.gz
tar -xvf cmake-2.8.8.tar.gz
cd cmake-2.8.8
./configure --prefix=/share/apps/.cmake
make
make install}}}
Add this directory to your path in .bashrc
{{{ export PATH=$PATH:/share/apps/.cmake/bin }}}
Also you (might) need to make sure the *expat* package is installed.
You will also of course need *Gromacs* and *fftw3* installed, following the
instructions in [[install_gromacs|Installing Gromacs]].
Now we can install *VOTCA*. Get a copy of the newest VOTCA from
http://www.votca.org/download, then get build.sh and make sure it is
executable:
{{{tar -xzvf votca*.tar.gz
wget http://votca.googlecode.com/hg/build.sh
chmod +x build.sh}}}
VOTCA (with all flags) should be installed like:
{{{ ./build.sh -DWITH_SQLITE3=NO -DEXTERNAL_BOOST=OFF
-DGSL_INCLUDE_DIR=/share/apps/gsl/include
-DGSL_LIBRARY=/share/apps/gsl/lib/libgsl.so
-DGSLCBLAS_LIBRARY=/share/apps/gsl/lib/libgslcblas.so
-DFFTW3_INCLUDE_DIR=/share/apps/fftw3_d/include
-DFFTW3_LIBRARY=/share/apps/fftw3_d/lib/libfftw3.so
-DGROMACS_INCLUDE_DIR=/share/apps/gromacs/include
-DGROMACS_LIBRARY=/share/apps/gromacs/lib/libgmx.so
-DGROMACS_DEP_LIBARIES=/share/apps/gsl/lib/libgslcblas.so;/share/apps/gsl/lib/libgsl.so
--prefix /share/apps/votca tools csg }}}
*BUT* we got segmentation fault (?) so we have manually edited *tools* and
*csg* install files:
Move into the tools folder
{{{ cd tools }}}
and edit the cmake script
{{{ nano cmake_install.cmake }}}
by changing any reference to the path '/root/votca' to '/share/apps/votca'.
Then run
{{{ make
make install }}}
The move to the csg folder
{{{ cd ../csg }}}
and again edit the make script
{{{ nano cmake_install.cmake }}}
by changing any reference to the path '/root/votca' to '/share/apps/votca'.
Then run
{{{ make
make install }}}
Then add the VOTCA install directory to the path. Add to your .bashrc file
{{{ export
LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/share/apps/votca/lib:/usr/lib64/openmpi/lib/
export PATH=$PATH:/share/apps/votca/bin:share/apps/votca }}}
Ta-Da!
For more information:
http://code.google.com/p/votca/wiki/Installing
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