This page describes the necessary steps for installing the login nodes fjorm or thul.

Install external packages

As root:

  • create yum repository definitions (do not enable them):

    # atrpms
    echo '[atrpms]' > /etc/yum.repos.d/atrpms.repo
    echo 'name=CentOS $releasever - $basearch - ATrpms' >> /etc/yum.repos.d/atrpms.repo
    echo 'baseurl=http://dl.atrpms.net/el$releasever-$basearch/atrpms/stable' >> /etc/yum.repos.d/atrpms.repo
    echo '#baseurl=http://mirrors.ircam.fr/pub/atrpms/el$releasever-$basearch/atrpms/stable' >> /etc/yum.repos.d/atrpms.repo
    echo 'gpgkey=http://ATrpms.net/RPM-GPG-KEY.atrpms' >> /etc/yum.repos.d/atrpms.repo
    echo 'gpgcheck=1' >> /etc/yum.repos.d/atrpms.repo
    echo 'enabled=0' >> /etc/yum.repos.d/atrpms.repo
    # epel
    echo '[epel]' > /etc/yum.repos.d/epel.repo
    echo 'name=CentOS $releasever - $basearch - EPEL' >> /etc/yum.repos.d/epel.repo
    echo 'baseurl=http://download.fedora.redhat.com/pub/epel/$releasever/$basearch' >> /etc/yum.repos.d/epel.repo
    echo 'gpgkey=http://download.fedora.redhat.com/pub/epel/RPM-GPG-KEY-EPEL' >> /etc/yum.repos.d/epel.repo
    echo 'gpgcheck=1' >> /etc/yum.repos.d/epel.repo
    echo 'enabled=0' >> /etc/yum.repos.d/epel.repo
  • install, as root:

    yum install yum-utils
    # /var directories must be created
    yum search --enablerepo=atrpms arpack-devel
    yum search --enablerepo=epel jmol
  • configure rpmbuild (as rpmbuild):

    • enable modules - add to ~/.bashrc:

      if [ -r "/home/camp/modulefiles.sh" ]; then
          source /home/camp/modulefiles.sh
      fi
    • set the FYS_PLATFORM variable:

      export FYS_PLATFORM=Intel-Nehalem-el5 # thul
      export FYS_PLATFORM=AMD-Opteron-el5 # fjorm

      Note that this variable will be set automatically by /home/camp/modulefiles.sh after the environment-modules package is installed.

    • use the following ~rpmbuild/.rpmmacros:

      %disttag        el5.fys
      
      %packager       rpmbuild@fysik.dtu.dk
      %distribution   Fysik RPMS
      %vendor         Fysik RPMS <rpm@fysik.dtu.dk>
      
      %_signature     gpg
      %_gpg_path      ~/.gnupg
      %_gpg_name      Fysik RPMS
      
      %_topdir        /home/camp/rpmbuild/%(echo $FYS_PLATFORM)
      %_rpmdir        %{_topdir}/RPMS
      %_srcrpmdir     %{_topdir}/SRPMS
      %_svndir        /home/camp/rpmbuild/rpmbuild
      %_specdir       %{_svndir}/SPECS
      %_sourcedir     %{_svndir}/SOURCES
      %_rpmfilename   %%{NAME}-%%{VERSION}-%%{RELEASE}.%%{ARCH}.rpm
      %_builddir      /scratch/rpmbuild
      %_tmppath      %{_topdir}/BUILD
      
      # no debuginfo
      %debug_package %{nil}
      
      # don't strip (this does not fully work)
      # https://bugzilla.redhat.com/show_bug.cgi?id=219731
      %define __strip /bin/true
      
      %niflheim       1
    • as rpmbuild create directories:

      mkdir -p ~/${FYS_PLATFORM}/RPMS
      mkdir -p ~/${FYS_PLATFORM}/SRPMS
      mkdir -p ~/${FYS_PLATFORM}/BUILD
      mkdir -p ~/${FYS_PLATFORM}/SPECS # needed only by openmpi
      mkdir -p ~/${FYS_PLATFORM}/SOURCES # needed only by openmpi
  • install official packages, as rpmbuild:

    cd ~/${FYS_PLATFORM}/RPMS
    mkdir external; cd external
    yumdownloader --resolve gcc-gfortran gcc43-c++ gcc43-gfortran blas-devel lapack-devel python-devel
    yumdownloader --resolve gnuplot libXi-devel xorg-x11-fonts-100dpi pexpect tetex-latex tkinter qt-devel
    yumdownloader --resolve openmpi openmpi-devel openmpi-libs compat-dapl libibverbs librdmacm openib
    yumdownloader --resolve pygtk2-devel gtk2-devel tk-devel agg ghostscript libtiff-devel
    yumdownloader --resolve libX11-devel libXext-devel openmotif openmotif-devel
    yum localinstall * # as root
  • install atrpms packages, as rpmbuild (vtk-python is currently unavailable 16 Apr 2009):

    cd ~/${FYS_PLATFORM}/RPMS/external
    yumdownloader --resolve --enablerepo=atrpms vtk-python arpack-devel graphviz
    wget http://ATrpms.net/RPM-GPG-KEY.atrpms
    rpm --import RPM-GPG-KEY.atrpms # as root
    yum localinstall * # as root
  • install the packages from epel, as rpmbuild:

    ~/${FYS_PLATFORM}/RPMS/external
    yumdownloader --resolve --enablerepo=epel jmol
    yumdownloader --resolve --enablerepo=epel environment-modules suitesparse-devel
    wget http://download.fedora.redhat.com/pub/epel/RPM-GPG-KEY-EPEL
    rpm --import RPM-GPG-KEY-EPEL # as root
    yum localinstall * # as root
  • remove default openmpi:

    yum remove openmpi openmpi-libs
  • edit /etc/yum.conf so it contains:

    exclude=netcdf-* netcdf3-* fftw-* fftw2-* fftw3-* python-numeric openmpi-*
  • logout and login (as rpmbuild) again to activate modules settings from ~/.bashrc.

It's time to build custom RPMS

As rpmbuild:

cd ~/rpmbuild/SPECS

Install Install Open64 Compiler Suite RPM, and deploy module file under ` ~rpmbuild/modulefiles/${FYS_PLATFORM}/open64`. Note that the module file is available as svn checkout at https://svn.fysik.dtu.dk/projects/modulefiles/trunk. Note: the module file should contain at least:

prepend-path     PATH /opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
prepend-path     PATH /opt/open64/bin
prepend-path     LD_LIBRARY_PATH /opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1

Install icc/ifort compilers, enable them (only on thul):

. /opt/intel/Compiler/11.0/083/bin/intel64/ifortvars_intel64.sh
. /opt/intel/Compiler/11.0/083/bin/intel64/iccvars_intel64.sh

Build intel compatibility packages (only on thul):

rpmbuild -bb --with modules intel-redist.spec

Note: do not install the resulting RPMS on the login node. They need to be installed only on compute nodes. On the login node only the module file needs to be deployed under ~rpmbuild/modulefiles, as rpmbuild. Note that this directory is available as svn checkout at https://svn.fysik.dtu.dk/projects/modulefiles/trunk. Here is what need to be done for a new version of the package:

mkdir ~rpmbuild/modulefiles/${FYS_PLATFORM}/ifort
cp /tmp/intel-11.0.083/11.0.083-1.intel64.el5.fys ~rpmbuild/modulefiles/${FYS_PLATFORM}/ifort
cd ~rpmbuild/modulefiles/${FYS_PLATFORM}/ifort
ln -s 11.0.083-1.intel64.el5.fys 11.0-1

Note: the above module file should contain at least:

prepend-path    LD_LIBRARY_PATH      /opt/intel/Compiler/11.0/083/lib/intel64
prepend-path    PATH                 /opt/intel/Compiler/11.0/083/bin/intel64
prepend-path    MANPATH              /opt/intel/Compiler/11.0/083/man

Install mkl, and build mkl compatibility package (only on thul):

cd ~/rpmbuild/SOURCES
export mkl=10.1.3.027
mkdir ${mkl}
cp -rp /opt/intel/mkl/${mkl}/lib ${mkl}
cp -rp /opt/intel/mkl/${mkl}/doc ${mkl}
tar zcf intel-redist-mkl-${mkl}.tar.gz ${mkl}

cd ~/rpmbuild/SPECS
rpmbuild -bb --with version1=1 --with version2=3 --with version3=027 --with modules intel-redist-mkl.spec

Note: do not install the resulting RPM on the login node. It needs to be installed only on compute nodes. On the login node only the module file needs to be deployed under ~rpmbuild/modulefiles, as rpmbuild. Note that this directory is available as svn checkout at https://svn.fysik.dtu.dk/projects/modulefiles/trunk. Here is what need to be done for a new version of the package:

mkdir ~rpmbuild/modulefiles/${FYS_PLATFORM}/mkl
cp /tmp/intel-mkl-${mkl}/${mkl}-1.el5.fys.em64t ~rpmbuild/modulefiles/${FYS_PLATFORM}/mkl
cd ~rpmbuild/modulefiles/${FYS_PLATFORM}/mkl
ln -s ${mkl}-1.el5.fys.em64t 10.1p-027

Note: the above module file should contain at least:

prepend-path    LD_LIBRARY_PATH      /opt/intel/mkl/10.1.3.027/lib/em64t

Moreover: intel-*intel64* RPMS need to be installed with --nodeps, so move them into a special directory:

mkdir -p ~/${FYS_PLATFORM}/RPMS/nodeps
mv ~/${FYS_PLATFORM}/RPMS/intel-*intel64* ~/${FYS_PLATFORM}/RPMS/nodeps

Build mkl/fftw (as root):

export mkl=10.1.3.027
. /opt/intel/Compiler/11.0/083/bin/intel64/ifortvars_intel64.sh
cd /opt/intel/mkl/${mkl}/interfaces/fftw2xf
make libem64t
cd /opt/intel/mkl/${mkl}/lib/em64t
ln -s libfftw2xf_intel.a libfftw.a

Logout and login as rpmbuild.

Build a custom openmpi, using torque support:

export rpmtopdir=${HOME}/${FYS_PLATFORM} # set this to _topdir value from ~/.rpmmacros
wget http://www.open-mpi.org/software/ompi/v1.3/downloads/openmpi-1.3.3.tar.bz2 \
     -O ~/rpmbuild/SOURCES/openmpi-1.3.3.tar.bz2
sh ./buildrpm-1.3.3-1.gfortran.sh ../SOURCES/openmpi-1.3.3.tar.bz2 2>&1 | tee buildrpm-1.3.3-1.gfortran.sh.log.${FYS_PLATFORM}
sh ./buildrpm-1.3.3-1.gfortran43.sh ../SOURCES/openmpi-1.3.3.tar.bz2 2>&1 | tee buildrpm-1.3.3-1.gfortran43.sh.log.${FYS_PLATFORM}
sh ./buildrpm-1.3.3-1.pathscale.sh ../SOURCES/openmpi-1.3.3.tar.bz2 2>&1 | tee buildrpm-1.3.3-1.pathscale.sh.log.${FYS_PLATFORM}
sh ./buildrpm-1.3.3-1.ifort.sh ../SOURCES/openmpi-1.3.3.tar.bz2 2>&1 | tee buildrpm-1.3.3-1.ifort.sh.log.${FYS_PLATFORM} # thul only
module load open64 # 24 June 2009: build fails on Nehalem with *configure: error: TM support requested but not found.  Aborting*
sh ./buildrpm-1.3.3-1.open64.sh ../SOURCES/openmpi-1.3.3.tar.bz2 2>&1 | tee buildrpm-1.3.3-1.open64.sh.log.${FYS_PLATFORM}

Note: intel openmpi needs to be installed ignoring dependencies:

rpm -ivh --nodeps --oldpackage ~rpmbuild/${FYS_PLATFORM}/RPMS/openmpi-1.3.3-1.el5.fys.ifort.11.0.x86_64.rpm

If scripts that contain ALL build/install/uninstall commands (global_install.sh and global_uninstall.sh) need to be created, every time after an RPM is successfully built, do:

grep -v "#\!" install.sh >> ~/${FYS_PLATFORM}/global_install.sh
cat uninstall.sh ~/${FYS_PLATFORM}/global_uninstall.sh | grep -v "#\!" >> ~/${FYS_PLATFORM}/global_uninstall.sh.tmp && mv -f ~/${FYS_PLATFORM}/global_uninstall.sh.tmp ~/${FYS_PLATFORM}/global_uninstall.sh
# ignore "cat: .../global_uninstall.sh: No such ..." error when running first time

Note that global_uninstall.sh won't remove built RPM files, just will uninstall the packages.

Build the following for dacapo:

  • set the disttag variable for convenience:

    export disttag="el5.fys"
  • acml:

    rpmbuild -bb --with compiler=gfortran --with version1=0 --with version2=1 --with modules --with default_version acml.spec
    rpmbuild -bb --with compiler=pathscale --with version1=0 --with version2=1 --with modules --with default_version acml.spec
    
    rpmbuild -bb --with compiler=gfortran43 --with version1=1 --with version2=0 --with modules --with default_version acml.spec # fjorm only
    rpmbuild -bb --with compiler=pathscale --with version1=1 --with version2=0 --with modules --with default_version acml.spec
    
    rpmbuild -bb --with compiler=gfortran43 --with version1=2 --with version2=0 --with modules --with default_version acml.spec
    rpmbuild -bb --with compiler=pathscale --with version1=2 --with version2=0 --with modules --with default_version acml.spec
    rpmbuild -bb --with compiler=ifort --with version1=2 --with version2=0 --with modules --with default_version acml.spec # thul only
    
    rpmbuild -bb --with compiler=gfortran43 --with version1=3 --with version2=0 --with modules --with default_version acml.spec
    rpmbuild -bb --with compiler=pathscale --with version1=3 --with version2=0 --with modules --with default_version acml.spec # 24 June 2009: not available
    rpmbuild -bb --with compiler=ifort --with version1=3 --with version2=0 --with modules --with default_version acml.spec # thul only
    rpmbuild -bb --with compiler=open64 --with version1=3 --with version2=0 --with modules --with default_version acml.spec
  • goto (only on fjorm):

    rpmbuild --bb --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/goto/1.26/1.${disttag}.gfortran.4.1.2.smp goto.spec
    rpmbuild --bb --with compiler=gfortran43 --with compiler_version=4.3.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/goto/1.26/1.${disttag}.gfortran43.4.3.2.smp goto.spec
    rpmbuild --bb --with compiler=pathscale --with compiler_version=3.2 \
                  --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                  --with modules=1 --with default_version=1 --with prefix=/opt/goto/1.26/1.${disttag}.pathscale.3.2.smp goto.spec

    Note - 1.26 version fails on Nehalem with:

    ../../../param.h:1195:21: error: division by zero in #if
  • atlas:

    rpmbuild --bb  --with compiler=gfortran --with compiler_version=4.1.2 \
                   --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/atlas/3.8.3/1.${disttag}.gfortran.4.1.2 atlas.spec
    
    rpmbuild --bb  --with compiler=gfortran43 --with compiler_version=4.3.2 \
                   --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/atlas/3.8.3/1.${disttag}.gfortran43.4.3.2 atlas.spec
    
    rpmbuild --bb  --with compiler=pathscale --with compiler_version=3.2 \
                   --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/atlas/3.8.3/1.${disttag}.pathscale.3.2 atlas.spec
  • campos-dacapo-pseudopotentials:

    rpmbuild -bb --with modules --with default_version campos-dacapo-pseudopotentials.spec
  • rasmol:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/RasMol/2.7.3/3.${disttag} RasMol.spec
  • cblas:

    rpmbuild --bb  --with compiler_version=4.1.2 \
                   --with blas_version=3.0.37.el5 --with modules=1 --with default_version=1 \
                   --with prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.4.1.2.blas.3.0.37.el5 cblas.spec
    
    rpmbuild --bb  --with compiler_version=4.1.2 \
                   --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with modules=1 --with default_version=1 --with prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.4.1.2.acml.4.0.1 cblas.spec
  • python-setuptools:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-setuptools/0.6c9/1.${disttag}.python2.4 python-setuptools.spec
  • python-nose:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-nose/0.10.4/1.${disttag}.python2.4 python-nose.spec
    module load python-setuptools
    module load python-nose
  • numpy:

    rpmbuild --bb --with cblas_prefix=none \ # dotblas fails with acml
                  --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with lapack=acml --with lapack_version=4.0.1 --with lapackdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/numpy/1.3.0/1.${disttag}.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1 numpy.spec
    
    rpmbuild --bb --with cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.4.1.2.blas.3.0.37.el5 \
                  --with blas_version=3.0.37.el5 --with lapack_version=3.0.37.el5 \
                  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/numpy/1.3.0/1.${disttag}.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5 numpy.spec
    
    rpmbuild --bb --with cblas_prefix=/opt/intel/mkl/10.1.3.027 \ # Jun 23 2009: test below fails
                  --with blas=mkl --with blas_version=10.1.3.027 --with blasdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                  --with lapack=mkl_lapack --with lapack_version=10.1.3.027 --with lapackdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/numpy/1.3.0/1.${disttag}.gfortran.4.1.2.python2.4.mkl.10.1.3.027.mkl_lapack.10.1.3.027 numpy.spec

    Test with:

    module load cblas-blas-gfortran64/2.23.3-1.el5.fys.gfortran.4.1.2.blas.3.0.37.el5
    module load numpy/1.3.0-1.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5
    python -c "import numpy; from numpy.core.multiarray import dot; b = numpy.ones(13, numpy.complex); dot(b, b)"
    python -c "import numpy; numpy.test()"
    module unload numpy/1.3.0-1.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5
    
    module load acml-gfortran64/4.0.1-1.el5.fys
    module load numpy/1.3.0-1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1
    python -c "import numpy; from numpy.core.multiarray import dot; b = numpy.ones(13, numpy.complex); dot(b, b)"
    python -c "import numpy; numpy.test()"
    module unload numpy/1.3.0-1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1
    module unload acml-gfortran64/4.0.1-1.el5.fys

    Load the default numpy:

    module load numpy/1.3.0-1.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5
  • gnuplot-py:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/gnuplot-py/1.8.1/1.${disttag}.python2.4 gnuplot-py.spec
    
    module load gnuplot-py
  • python-numeric (we must install 24.2 version, and we keep the default version):

    cd ~/${FYS_PLATFORM}/RPMS/external
    rpm -e --nodeps python-numeric # as root
    yumdownloader --resolve --disableexcludes=main python-numeric
    cd ~/rpmbuild/SPECS
    
    rpmbuild --bb --with cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.4.1.2.acml.4.0.1 \
                  --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with lapack=acml --with lapack_version=4.0.1 --with lapackdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/python-numeric/24.2/4.${disttag}.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1 python-numeric.spec
    
    rpmbuild --bb --with cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.4.1.2.blas.3.0.37.el5 \
                  --with blas_version=3.0.37.el5 --with lapack_version=3.0.37.el5 \
                  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                  --with prefix=/opt/python-numeric/24.2/4.${disttag}.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5 python-numeric.spec

    Note: (16 Apr 2009) currently Numeric's test.py results in (we ignore this error):

    glibc detected *** python: free(): invalid next size (normal): 0x09aee970 ***

    After installing python-numeric make a very rough check:

    module load python-numeric/24.2-4.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5
    python -c "import lapack_lite"
    ldd `rpm -ql python-numeric-24.2-4.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5 | grep lapack_lite.so`
    ldd `rpm -ql python-numeric-24.2-4.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5 | grep _dotblas.so`
    module unload python-numeric/24.2-4.el5.fys.gfortran.4.1.2.python2.4.blas.3.0.37.el5.lapack.3.0.37.el5
    
    module load acml-gfortran64/4.0.1-1.el5.fys
    module load python-numeric/24.2-4.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1
    python -c "import lapack_lite"
    ldd `rpm -ql python-numeric-24.2-4.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1 | grep lapack_lite.so`
    ldd `rpm -ql python-numeric-24.2-4.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1 | grep _dotblas.so`
    module unload python-numeric/24.2-4.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1
    module unload acml-gfortran64/4.0.1-1.el5.fys

    and reinstall the default version:

    rpm -ivh --oldpackage ~rpmbuild/${FYS_PLATFORM}/RPMS/external/python-numeric-23.*.rpm

    load the default Numeric version:

    module load acml-gfortran64/4.0.1-1.el5.fys
    module load python-numeric/24.2-4.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml
  • netcdf:

    rpmbuild --bb  --with compiler=gfortran --with compiler_version=4.1.2 --with modules=1 --with default_version=1 \
                   --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2 netcdf4.spec
    
    rpmbuild --bb  --with compiler=gfortran43 --with compiler_version=4.3.2 --with modules=1 --with default_version=1 \
                   --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.gfortran43.4.3.2 netcdf4.spec
    
    rpmbuild --bb  --with compiler=pathscale --with compiler_version=3.2 \ # only on fjorm
                   --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.pathscale.3.2 netcdf4.spec
    
    rpmbuild --bb  --with compiler=ifort --with compiler_version=11.0 \
                   --with compiler_bindir=/opt/intel/Compiler/11.0/083/bin/intel64 \ # only on thul
                   --with compiler_libdir=/opt/intel/Compiler/11.0/083/lib/intel64 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.ifort.11.0 netcdf4.spec
    
    rpmbuild --bb  --with compiler=open64 --with compiler_version=4.2.1 --with compiler_bindir=/opt/open64/bin \ # only on fjorm
                   --with compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1 \
                   --with modules=1 --with default_version=1 --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.open64.4.2.1 netcdf4.spec
  • ScientificPython:

    rpmbuild --bb  --with Numeric_includedir=none --with numpy=numpy \
                   --with compiler=gfortran --with compiler_version=4.1.2 --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/lib64 \
                   --with modules=1 --with default_version=1 \
                   --with prefix=/opt/ScientificPython/2.8/1.${disttag}.gfortran.4.1.2.python2.4.serial_version.only.numpy ScientificPython.spec
    
    rpmbuild --bb  --with numpy=numeric \
                   --with compiler=gfortran --with compiler_version=4.1.2 --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with openmpi_version=1.3.3 --with ompi_bindir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/include \
                   --with ompi_libdir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/lib64 \
                   --with prefix=/opt/ScientificPython/2.6.2/1.${disttag}.gfortran.4.1.2.python2.4.openmpi.1.3.3.numeric ScientificPython.spec
  • python-docutils:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-docutils/0.5/1.${disttag}.python2.4 python-docutils.spec
  • pytz:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/pytz/2008g/1.${disttag}.python2.4 pytz.spec
  • python-dateutil:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-dateutil/1.4.1/3.${disttag}.python2.4 python-dateutil.spec
  • python-matplotlib:

    module load pytz
    module load python-docutils
    module load python-dateutil
    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-matplotlib/0.98.5.2/1.${disttag}.python2.4 python-matplotlib.spec
  • campos-ase2:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/campos-ase2/2.3.13/1.${disttag}.python2.4 campos-ase2.spec
  • campos-dacapo-python:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/campos-dacapo-python/0.9.4/1.${disttag}.python2.4 campos-dacapo-python.spec
  • fftw2:

    rpmbuild --bb  --with compiler=gfortran --with compiler_version=4.1.2 \
                   --with default_version=1 --with modules=1 --with prefix=/opt/fftw2/2.1.5/12.${disttag}.gfortran.4.1.2 fftw2.spec
    
    rpmbuild --bb  --with compiler=gfortran43 --with compiler_version=4.3.2 \
                   --with default_version=1 --with modules=1 --with prefix=/opt/fftw2/2.1.5/12.${disttag}.gfortran43.4.3.2 fftw2.spec
    
    rpmbuild --bb  --with compiler=pathscale --with compiler_version=3.2 \ # only on fjorm
                   --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with default_version=1 --with modules=1 --with prefix=/opt/fftw2/2.1.5/12.${disttag}.pathscale.3.2 fftw2.spec
    
    rpmbuild --bb  --with compiler=open64 --with compiler_version=4.2.1 \ # only on fjorm
                   --with compiler_bindir=/opt/open64/bin --with compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1 \
                   --with default_version=1 --with modules=1 --with prefix=/opt/fftw2/2.1.5/12.${disttag}.open64.4.2.1 fftw2.spec

    Note: 24 June 2009: ifort fails to build static fftw2:

    rpmbuild --bb  --with compiler=ifort --with compiler_version=11.0 \
                   --with compiler_bindir=/opt/intel/Compiler/11.0/083/bin/intel64 \ # only on thul
                   --with compiler_libdir=/opt/intel/Compiler/11.0/083/lib/intel64 \
                   --with default_version=1 --with modules=1 --with prefix=/opt/fftw2/2.1.5/12.${disttag}.ifort.11.0 fftw2.spec
  • campos-dacapo:

    rpmbuild --bb  --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with compiler=gfortran43 --with compiler_version=4.3.2 \
                   --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.${disttag}.gfortran43.4.3.2/lib64 \
                   --with lapack=acml --with lapack_version=4.3.0 --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran43.4.3.2/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran43.4.3.2/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with openmpi_version=1.3.3 --with ompi_bindir=/opt/openmpi/1.3.3-1.${disttag}.gfortran43.4.3.2/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.3-1.${disttag}.gfortran43.4.3.2/include \
                   --with ompi_libdir=/opt/openmpi/1.3.3-1.${disttag}.gfortran43.4.3.2/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran43.4.3.2.openmpi.1.3.3.acml.4.3.0.acml.4.3.0.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/pathscale64/lib \
                   --with compiler=pathscale --with compiler_version=3.2 \
                   --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.${disttag}.pathscale.3.2/lib64 \
                   --with lapack=acml --with lapack_version=4.0.1 --with lapackdir=/opt/acml/4.0.1/pathscale64/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.${disttag}.pathscale.3.2/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.${disttag}.pathscale.3.2/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.3-1.${disttag}.pathscale.3.2/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.3-1.${disttag}.pathscale.3.2/include \
                   --with ompi_libdir=/opt/openmpi/1.3.3-1.${disttag}.pathscale.3.2/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.pathscale.3.2.openmpi.1.3.3.acml.4.0.1.acml.4.0.1.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usr/lib64 \
                   --with compiler=gfortran --with compiler_version=4.1.2 \
                   --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.${disttag}.gfortran.4.1.2/lib64 \
                   --with lapack=lapack --with lapack_version=3.0.37.el5 --with lapackdir=/usr/lib64 --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.${disttag}.gfortran.4.1.2/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with openmpi_version=1.3.3 --with ompi_bindir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/include \
                   --with ompi_libdir=/opt/openmpi/1.3.3-1.${disttag}.gfortran.4.1.2/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran.4.1.2.openmpi.1.3.3.blas.3.0.37.el5.lapack.3.0.37.el5.fftw2 campos-dacapo.spec

    Optional builds:

    rpmbuild --bb  --with blas=mkl --with blas_version=10.1.3.027 --with blasdir=/opt/intel/mkl/10.1.3.027/lib/em64t \ # only on thul # multinode jobs fail
                   --with compiler=ifort --with compiler_bindir=/opt/intel/Compiler/11.0/083/bin/intel64 \
                   --with compiler_libdir=/opt/intel/Compiler/11.0/083/lib/intel64 \
                   --with fftw=mkl --with fftw_libdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                   --with lapack=mkl_lapack --with lapackdir=/opt/intel/mkl/10.1.3.027/lib/em64t --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.ifort.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.ifort.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.ifort/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.ifort/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.ifort/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.ifort.openmpi.mkl.10.1.3.027.mkl_lapack.mkl campos-dacapo.spec
    
    rpmbuild --bb  --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/open6464/lib \
                   --with compiler=open64 --with compiler_bindir=/opt/open64/bin \
                   --with compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.open64.${disttag}/lib64 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.3.0/open6464/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.open64.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.open64.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.open64/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.open64/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.open64/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.open64.openmpi.acml.4.3.0.acml.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=mkl --with blas_version=10.1.3.027 --with blasdir=/opt/intel/mkl/10.1.3.027/lib/em64t \ # only on thul # multinode jobs fail
                   --with compiler=ifort --with compiler_bindir=/opt/intel/Compiler/11.0/083/bin/intel64 \
                   --with compiler_libdir=/opt/intel/Compiler/11.0/083/lib/intel64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.ifort.${disttag}/lib64 \
                   --with lapack=mkl_lapack --with lapackdir=/opt/intel/mkl/10.1.3.027/lib/em64t --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.ifort.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.ifort.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.ifort/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.ifort/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.ifort/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.ifort.openmpi.mkl.10.1.3.027.mkl_lapack.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=goto --with blas_version=1.26 --with blasdir=/opt/goto/1.26/1.el5.fys.gfortran43.smp/lib64 \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.gfortran43.${disttag}/lib64 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/gfortran4364/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran43.openmpi.goto.1.26.acml.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=acml --with blas_version=4.2.0 --with blasdir=/opt/acml/4.2.0/gfortran4364/lib \ # problems reported
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.gfortran43.${disttag}/lib64 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/gfortran4364/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran43.openmpi.acml.4.2.0.acml.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with compiler=gfortran --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.gfortran.${disttag}/lib64 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.0.1/gfortran64/lib --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran.openmpi.acml.4.0.1.acml.fftw2 campos-dacapo.spec
    
    rpmbuild --bb  --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usr/lib64 \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with fftw=fftw2 --with fftw_libdir=/opt/fftw2/2.1.5/12.gfortran43.${disttag}/lib64 \
                   --with lapack=lapack --with lapackdir=/usr/lib64 --with netcdf=netcdf4 \
                   --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include \
                   --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/campos-dacapo/2.7.16/1.${disttag}.gfortran43.openmpi.blas.3.0.37.el5.lapack.fftw2 campos-dacapo.spec

Build following for gpaw:

  • fftw3:

    rpmbuild --bb --with major_version=3 --with version1=2 --with version2=1 --with compiler=gfortran \
                  --with default_version=1 --with modules=1 --with prefix=/opt/fftw3/3.2.1/12.gfortran.${disttag} fftw2.spec
    rpmbuild --bb --with major_version=3 --with version1=2 --with version2=1 --with compiler=gfortran43 \
                  --with default_version=1 --with modules=1 --with prefix=/opt/fftw3/3.2.1/12.gfortran43.${disttag} fftw2.spec
  • scipy:

    module load numpy/1.3.0-1.el5.fys.gfortran.python2.4.blas.3.0.37.el5.lapack
    
    rpmbuild --bb --with cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.blas.3.0.37.el5 \
                  --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usrlib64 \
                  --with lapack=lapack --with lapackdir=/usr/lib64 \
                  --with ufsparse_libdir=/usr/lib64 --with ufsparse_includedir=/usr/include/suitesparse \
                  --with fftw_libdir=/opt/fftw3/3.2.1/12.gfortran.${disttag}/lib64 \
                  --with compiler=gfortran --with default_version=1 --with modules=1 \
                  --with prefix=/opt/scipy/0.7.0/1.${disttag}.gfortran.python2.4.blas.3.0.37.el5.lapack scipy.spec
    
    rpmbuild --bb --with cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.gfortran.acml.4.0.1 \
                  --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with lapack=acml --with lapackdir=/opt/acml/4.0.1/gfortran64/lib \
                  --with ufsparse_libdir=/usr/lib64 --with ufsparse_includedir=/usr/include/suitesparse \
                  --with fftw_libdir=/opt/fftw3/3.2.1/12.gfortran.${disttag}/lib64 \
                  --with compiler=gfortran --with default_version=1 --with modules=1 \
                  --with prefix=/opt/scipy/0.7.0/1.${disttag}.gfortran.python2.4.acml.4.0.1.acml scipy.spec
  • campos-gpaw-setups:

    rpmbuild -bb --with default_version --with modules campos-gpaw-setups.spec
  • povray:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/povray/3.6.1/3.${disttag} povray.spec
  • python-jinja2:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-jinja2/2.1.1/1.${disttag}.python2.4 python-jinja2.spec
  • python-pygments:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-pygments/1.0/1.${disttag}.python2.4 python-pygments.spec
  • babel:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/babel/0.9.4/1.${disttag}.python2.4 babel.spec
  • python-sphinx:

    module load python-jinja2
    rpmbuild -bb --with modules --with default_version --with prefix=/opt/python-sphinx/0.6.1/1.${disttag}.python2.4 python-sphinx.spec
  • campos-ase3:

    rpmbuild -bb --with modules --with default_version --with prefix=/opt/campos-ase3/3.1.0.846/1.${disttag}.python2.4 campos-ase3.spec
  • blacs:

    rpmbuild --bb --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi blacs.spec
    
    rpmbuild --bb  --with compiler=gfortran --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/lib64 \
                   --with prefix=/opt/blacs/1.1/24.${disttag}.gfortran.openmpi blacs.spec
    
    rpmbuild --bb  --with compiler=pathscale --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/lib64 \
                   --with prefix=/opt/blacs/1.1/24.${disttag}.pathscale.openmpi blacs.spec
    
    rpmbuild --bb  --with compiler=open64 --with compiler_bindir=/opt/open64/bin \
                   --with compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1 \
                   --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.open64/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.open64/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.open64/lib64 \
                   --with prefix=/opt/blacs/1.1/24.${disttag}.open64.openmpi blacs.spec
  • scalapack:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.2.0 --with blasdir=/opt/acml/4.2.0/gfortran4364/lib \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/gfortran4364/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.2.0.acml scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.pathscale.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/pathscale64/lib \
                   --with compiler=pathscale --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.0.1/pathscale64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/lib \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.pathscale.openmpi.acml.4.0.1.acml scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.open64.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/open6464/lib \
                   --with compiler=open64 --with compiler_bindir=/opt/open64/bin \
                   --with compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.3.0/open6464/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.open64/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.open64/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.open64/lib \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.open64.openmpi.acml.4.3.0.acml scalapack.spec

    Optional builds:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with compiler=gfortran --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/lib \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.gfortran.openmpi.acml.4.0.1.acml scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
                   --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usr/lib64 \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=lapack --with lapackdir=/usr/lib64 \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.blas.3.0.37.el5.lapack scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran.openmpi/lib64 \
                   --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usr/lib64 \
                   --with compiler=gfortran --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=lapack --with lapackdir=/usr/lib64 \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/lib64 \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.gfortran.openmpi.blas.3.0.37.el5.lapack scalapack.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.pathscale.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.2.0 --with blasdir=/opt/acml/4.2.0/pathscale64/lib \
                   --with compiler=pathscale --with compiler_bindir=/opt/pathscale/bin --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with default_version=1 --with modules=1 --with openmpi=openmpi \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/pathscale64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/lib \
                   --with prefix=/opt/scalapack/1.8.0/1.${disttag}.pathscale.openmpi.acml.4.2.0.acml scalapack.spec
  • campos-gpaw:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.pathscale.openmpi/lib64 \ # only on fjorm
                   --with blas=goto --with blas_version=1.26 --with blasdir=/opt/goto/1.26/1.el5.fys.pathscale.smp/lib64 \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=pathscale --with compiler_bindir=/opt/pathscale/bin \
                   --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/pathscale64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.pathscale.openmpi.goto.1.26.acml/lib64 \
                   --with sl_second_underscore=1 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.pathscale.python2.4.without_ase.openmpi.goto.1.26.acml campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \ # only on fjorm
                   --with blas=goto --with blas_version=1.26 --with blasdir=/opt/goto/1.26/1.el5.fys.gfortran43.smp/lib64 \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml/lib64 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.gfortran43.python2.4.without_ase.openmpi.goto.1.26.acml campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
                   --with blas=blas --with blas_version=3.0.37.el5 --with blasdir=/usr/lib64 \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 --with lapack=lapack --with lapackdir=/usr/lib64 \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.blas.3.0.37.el5.lapack/lib64 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.gfortran43.python2.4.without_ase.openmpi.blas.3.0.37.el5.lapack campos-gpaw.spec

    Optional builds:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.pathscale.openmpi/lib64 \ # test fails
                   --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/pathscale64/lib \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=pathscale --with compiler_bindir=/opt/pathscale/bin \
                   --with compiler_libdir=/opt/pathscale/lib/3.2 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.0.1/pathscale64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.pathscale/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.pathscale.openmpi.acml.4.0.1.acml/lib64 \
                   --with sl_second_underscore=1 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.pathscale.python2.4.without_ase.openmpi.acml.4.0.1.acml campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=mkl --with blacsdir=/opt/intel/mkl/10.1.3.027/lib/em64t \ # only on thul: fails on thul
                   --with blas=mkl --with blas_version=10.1.3.027 --with blasdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=ifort --with compiler_bindir=/opt/intel/Compiler/11.0/083/bin/intel64 \
                   --with compiler_libdir=/opt/intel/Compiler/11.0/083/lib/intel64 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=mkl_lapack --with lapackdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.ifort/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.ifort/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.ifort/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=mkl --with scalapackdir=/opt/intel/mkl/10.1.3.027/lib/em64t \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.ifort.python2.4.without_ase.openmpi.mkl.10.1.3.027.mkl_lapack campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \ # test fails
                   --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml/lib64 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.gfortran43.python2.4.without_ase.openmpi.acml.4.3.0.acml campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \ # test fails
                   --with blas=acml --with blas_version=4.2.0 --with blasdir=/opt/acml/4.2.0/gfortran4364/lib \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.2.0/gfortran4364/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.2.0.acml/lib64 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.gfortran43.python2.4.without_ase.openmpi.acml.4.2.0.acml campos-gpaw.spec
    
    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran.openmpi/lib64 \
                   --with blas=acml --with blas_version=4.0.1 --with blasdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with cmr_repository=/home/niflheim/repository/db \
                   --with compiler=gfortran --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
                   --with default_version=1 --with modules=1 \
                   --with lapack=acml --with lapackdir=/opt/acml/4.0.1/gfortran64/lib \
                   --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/bin \
                   --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/include \
                   --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran/lib64 \
                   --with openmpi=openmpi --with parallel=1 \
                   --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran.openmpi.acml.4.0.1.acml/lib64 \
                   --with prefix=/opt/campos-gpaw/0.5.3667/1.${disttag}.gfortran.python2.4.without_ase.openmpi.acml.4.0.1.acml campos-gpaw.spec

Build the following for abinit:

  • abinit pseudopotentials:

    rpmbuild -bb --with modules --with default_version abinit-pseudopotentials.spec
  • abinit:

    rpmbuild --bb  --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
             --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
             --with fftw=fftw3 --with fftw_libdir=/opt/fftw3/3.2.1/12.gfortran43.${disttag}/lib64 \
             --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib --with netcdf=netcdf4 \
             --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
             --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
             --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
             --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
             --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
             --with prefix=/opt/abinit/5.4.4p/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml abinit.spec

Build the following for espresso:

  • espresso pseudopotentials:

    rpmbuild -bb --with modules --with default_version espresso_pp.spec
  • espresso:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
             --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
             --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
             --with fftw=fftw3 --with fftw_libdir=/opt/fftw3/3.2.1/12.gfortran43.${disttag}/lib64 \
             --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib --with netcdf=netcdf4 \
             --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
             --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
             --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
             --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
             --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
             --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml/lib64 \
             --with prefix=/opt/espresso/4.0.5/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml.fftw3 espresso.spec

Build the following for yambo:

  • yambo:

    rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.gfortran43.openmpi/lib64 \
             --with blas=acml --with blas_version=4.3.0 --with blasdir=/opt/acml/4.3.0/gfortran4364/lib \
             --with compiler=gfortran43 --with compiler_bindir=/usr/bin --with compiler_libdir=/usr/lib64 \
             --with fftw=fftw3 --with fftw_libdir=/opt/fftw3/3.2.1/12.gfortran43.${disttag}/lib64 \
             --with lapack=acml --with lapackdir=/opt/acml/4.3.0/gfortran4364/lib --with netcdf=netcdf4 \
             --with netcdf_includedir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/include --with netcdf_libdir=/opt/netcdf4/4.0.1/1.gfortran43.${disttag}/lib64 \
             --with ompi_bindir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/bin \
             --with ompi_includedir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/include \
             --with ompi_libdir=/opt/openmpi/1.3.2-1.${disttag}.gfortran43/lib64 \
             --with modules=1 --with default_version=1 --with parallel=1 --with openmpi=openmpi \
             --with scalapack=scalapack --with scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml/lib64 \
             --with iotkdir=/opt/espresso/4.0.5/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml.fftw3/share/espresso/iotk
             --with prefix=/opt/yambo/3.2.0.315/1.${disttag}.gfortran43.openmpi.acml.4.3.0.acml.fftw3 yambo.spec

Build the following for vtk:

  • cmake:

    rpmbuild -bb --with bootstrap --without gui cmake.spec  # install the resulting RPM
    rpmbuild -bb xmlrpc-c.spec # install the resulting RPM
    rpm -e cmake
    rpmbuild -bb --without gui cmake.spec # install the resulting RPM
  • vtkdata:

    cd ~/rpmbuild/SPECS
    rpmbuild -bb --with version1=4 --with version2=2 --with modules=1 --with default_version=1 \
             --with prefix=/opt/vtkdata/5.4.2/1.${disttag} vtkdata.spec
  • vtk:

    cd ~/rpmbuild/SPECS

Testing packages

Test dacapo installation (as normal user!).

If you use modules:

module load campos-dacapo # fulfill all dependencies requested by module
ulimit -s 500000 # dacapo needs a large stack

Test with (make sure that /scratch/$USER exists):

cp -r `rpm -ql campos-dacapo-python | grep "share/campos-dacapo-python$"` /tmp
cd /tmp/campos-dacapo-python/Tests
python test.py 2>&1 | tee test.log

It can take up to 1 day. Please consider disabling these "long" tests in test.py:

tests.remove('../Examples/Wannier-ethylene.py')
tests.remove('../Examples/Wannier-Pt4.py')
tests.remove('../Examples/Wannier-Ptwire.py')
tests.remove('../Examples/Wannier-Fe-bcc.py')
tests.remove('../Examples/transport_1dmodel.py')

Note all vtk related tests will fail.

Test gpaw installation (as normal user!):

If you use modules:

module load campos-gpaw # fulfill all dependencies requested by module

Test with:

cp -r `rpm -ql campos-gpaw | grep "share/campos-gpaw/test$"` /tmp/test.gpaw.$$
cd /tmp/test.gpaw.*
python test.py 2>&1 | tee test.log

It takes about 20 minutes.

On "Golden Client"

Login, as root, to the "Golden Client":

ssh n001

Enable nfs mount of the server home directory - follow 'Enable nfs mount on the "Golden Client"' from configuring NFS. After this do:

cd /home/dulak-server/rpm/campos

rpm -ivh campos-dacapo-2*

If getting:

package example_package.el5.i386 is already installed

remove these packages with:

rpm -e --nodeps example_package

to allow the installation to proceed.

Make sure that both python-numeric versions are installed:

rpm -q python-numeric

This command will show a list of packages that need to be installed to fulfill dacapo dependencies. All these packages should be already under /home/dulak-server/rpm. Remember to test the dacapo and gpaw installations on the "Golden Client" too.

If you are installing workstation only, your setup is ready for testing - go to benchmarking and maintenance.

If you are building a cluster go back to installing and configuring systemimager,