Cluster_software_-_RPMS - Niflheim Linux supercomputer cluster

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, install only the following packages from l_cproc_p_11.1.046_intel64:

intel-cproc046-11.1-1.x86_64.rpm
intel-cproidb046-11.1-1.x86_64.rpm
intel-cprolib046-11.1-1.x86_64.rpm
intel-cprolibdev046-11.1-1.x86_64.rpm
intel-cprotbblib046-11.1-1.noarch.rpm
intel-cprotbblibdev046-11.1-1.noarch.rpm
intel-cprocsdk046-11.1-1.noarch.rpm
intel-cproidbsdk046-11.1-1.noarch.rpm

and from l_cprof_p_11.1.046_intel64:

intel-cprof046-11.1-1.x86_64.rpm
intel-cproflib046-11.1-1.x86_64.rpm
intel-cprofsdk046-11.1-1.noarch.rpm

, enable them (only on thul):

. /opt/intel/Compiler/11.1/046/bin/intel64/ifortvars_intel64.sh
. /opt/intel/Compiler/11.1/046/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/${FYS_PLATFORM}/ifort
cp /scratch/rpmbuild/intel-11.1.046/11.1.046-1.intel64.el5.fys ~rpmbuild/modulefiles/${FYS_PLATFORM}/ifort
cd ~rpmbuild/modulefiles/${FYS_PLATFORM}/ifort
ln -s 11.1.046-1.intel64.el5.fys 11.1-1

Note: the above module file should contain at least:

prepend-path    LD_LIBRARY_PATH      /opt/intel/Compiler/11.1/046/lib/intel64
prepend-path    PATH                 /opt/intel/Compiler/11.1/046/bin/intel64
prepend-path    MANPATH              /opt/intel/Compiler/11.1/046/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.11.1.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"
modules=1
```

acml:

version1=0
version2=1
compiler=gfortran

version1=0
version2=1
compiler=pathscale

version1=1
version2=0
compiler=gfortran43 # fjorm only

version1=1
version2=0
compiler=pathscale

version1=2
version2=0
compiler=gfortran43

version1=2
version2=0
compiler=pathscale

version1=2
version2=0
compiler=ifort # thul only

version1=3
version2=0
compiler=gfortran43

version1=3
version2=0
compiler=open64 # fjorm only

version1=3
version2=0
compiler=ifort # thul only

rpmbuild -bb --with compiler=${compiler} --with version1=${version1} --with version2=${version1} \
             --with modules=${modules} --with default_version acml.spec

goto (only on fjorm):

blas_version=1.26

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=pathscale
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin

rpmbuild --bb --with compiler=${compiler} --with compiler_version=${compiler_version} \
              --with compiler_libdir=${compiler_libdir} --with compiler_bindir=${compiler_bindir} \
              --with modules=${modules} --with default_version=1 \
              --with prefix=/opt/goto/${blas_version}/1.${disttag}.${compiler}.${compiler_version}.smp goto.spec

Note - 1.26 version fails on Nehalem with:

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

atlas:

blas_version=3.8.3

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=pathscale
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin

rpmbuild --bb --with compiler=${compiler} --with compiler_version=${compiler_version} \
              --with compiler_libdir=${compiler_libdir} --with compiler_bindir=${compiler_bindir} \
              --with modules=${modules} --with default_version=1 \
              --with prefix=/opt/atlas/${blas_version}/1.${disttag}.${compiler}.${compiler_version} 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:

compiler=gfortran
compiler_version=4.1.2
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64

compiler=gfortran
compiler_version=4.1.2
blas=acml
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib

rpmbuild --bb  --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with modules=${modules} --with default_version=1 \
               --with prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version} 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:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.0.1
lapackdir=/opt/${blas}/${blas_version}/${compiler}64/lib
cblas_prefix=none # dotblas fails with acml
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran # Jun 23 2009: test below fails
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=mkl
blas_version=10.1.3.027
blasdir=/opt/intel/mkl/10.1.3.027
lapack=mkl_lapack
lapack_version=10.1.3.027
lapackdir=/opt/intel/mkl/10.1.3.027
cblas_prefix=/opt/intel/mkl/10.1.3.027
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb --with cblas_prefix=${cblas_prefix} \
              --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
              --with compiler=${compiler} --with compiler_version=${compiler_version} \
              --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
              --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
              --with modules=${modules} --with default_version=1 \
              --with prefix=/opt/numpy/1.3.0/${release} 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

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.0.1
lapackdir=/opt/${blas}/${blas_version}/${compiler}64/lib
cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb --with cblas_prefix=${cblas_prefix} \
              --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
              --with compiler=${compiler} --with compiler_version=${compiler_version} \
              --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
              --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
              --with modules=${modules} --with default_version=1 \
              --with prefix=/opt/python-numeric/24.2/${release} 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:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=pathscale # only on fjorm
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin

compiler=ifort  # only on thul
compiler_version=11.1
compiler_libdir=/opt/intel/Compiler/11.1/046/lib/intel64
compiler_bindir=/opt/intel/Compiler/11.1/046/bin/intel64

compiler=open64 # only on fjorm
compiler_version=4.2.1
compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
compiler_bindir=/opt/open64/bin

rpmbuild --bb  --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} \
               --with compiler_libdir=${compiler_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with prefix=/opt/netcdf4/4.0.1/1.${disttag}.${compiler}.${compiler_version} netcdf4.spec

ScientificPython:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin

rpmbuild --bb  --with Numeric_includedir=none --with numpy=numpy \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with prefix=/opt/ScientificPython/2.8/1.${disttag}.${compiler}.${compiler_version}.python2.4.serial_version.only.numpy ScientificPython.spec

rpmbuild --bb  --with numpy=numeric \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with prefix=/opt/ScientificPython/2.6.2/1.${disttag}.${compiler}.${compiler_version}.python2.4.openmpi.${openmpi_version}.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:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=pathscale # only on fjorm
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin

# Note: 24 June 2009: ifort fails to build static fftw2
compiler=ifort  # only on thul
compiler_version=11.1
compiler_libdir=/opt/intel/Compiler/11.1/046/lib/intel64
compiler_bindir=/opt/intel/Compiler/11.1/046/bin/intel64

compiler=open64 # only on fjorm
compiler_version=4.2.1
compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
compiler_bindir=/opt/open64/bin

rpmbuild --bb  --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} \
               --with compiler_libdir=${compiler_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with prefix=/opt/fftw2/2.1.5/12.${disttag}.${compiler}.${compiler_version} fftw2.spec

campos-dacapo:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw2
fftw_libdir=/opt/${fftw}/2.1.5/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

compiler=pathscale
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin
blas=acml
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.0.1
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw2
fftw_libdir=/opt/${fftw}/2.1.5/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
fftw=fftw2
fftw_libdir=/opt/${fftw}/2.1.5/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with fftw=${fftw} --with fftw_libdir=${fftw_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with prefix=/opt/campos-dacapo/2.7.16/${release} campos-dacapo.spec

Optional builds:

compiler=ifort # only on thul # multinode jobs fail
compiler_version=11.1
compiler_libdir=/opt/intel/Compiler/11.1/046/lib/intel64
compiler_bindir=/opt/intel/Compiler/11.1/046/bin/intel64
blas=mkl
blas_version=10.1.3.027
blasdir=/opt/intel/${blas}/${blas_version}/lib/em64t
lapack=mkl_lapack
lapack_version=${blas_version}
lapackdir=${blasdir}
fftw=mkl
fftw_libdir=${blasdir}
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

compiler=gfortran43 # only on thul
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=mkl
blas_version=10.1.3.027
blasdir=/opt/intel/${blas}/${blas_version}/lib/em64t
lapack=mkl_lapack
lapack_version=${blas_version}
lapackdir=${blasdir}
fftw=mkl
fftw_libdir=${blasdir}
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

compiler=open64 # only on fjorm
compiler_version=4.2.1
compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
compiler_bindir=/opt/open64/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw2
fftw_libdir=/opt/${fftw}/2.1.5/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=goto
blas_version=1.26
blasdir=/opt/${blas}/${blas_version}/1.${disttag}.${compiler}.${compiler_version}.smp/lib64
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw2
fftw_libdir=/opt/${fftw}/2.1.5/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

Build following for gpaw:

fftw3:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin

rpmbuild --bb  --with major_version=3 --with version1=2 --with version2=1 \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} \
               --with compiler_libdir=${compiler_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with prefix=/opt/fftw3/3.2.1/12.${disttag}.${compiler}.${compiler_version} fftw2.spec

scipy:

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

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
fftw=fftw3
fftw_libdir=/opt/${fftw}/3.2.1/12.${disttag}.${compiler}.${compiler_version}/lib64
cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.0.1
lapackdir=/opt/${blas}/${blas_version}/${compiler}64/lib
fftw=fftw3
fftw_libdir=/opt/${fftw}/3.2.1/12.${disttag}.${compiler}.${compiler_version}/lib64
cblas_prefix=/opt/cblas/2.23.3/1.${disttag}.${compiler}.${compiler_version}.${blas}.${blas_version}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb --with cblas_prefix=${cblas_prefix} \
              --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
              --with compiler=${compiler} --with compiler_version=${compiler_version} \
              --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
              --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
              --with ufsparse_libdir=/usr/lib64 --with ufsparse_includedir=/usr/include/suitesparse \
              --with fftw=${fftw} --with fftw_libdir=${fftw_libdir} \
              --with modules=${modules} --with default_version=1 \
              --with prefix=/opt/scipy/0.7.0/${release} 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

Snapshot package is built with, e.g.:

version1=2
version2=0
version_svn=1066
release=3.${version1}.${version2}.${version_svn}/1.${disttag}.python2.4
rpmbuild -bb --with version1=${version1} --with version2=${version2} --with version_svn=${version_svn} --with keep_install=1 \
             --with modules --with default_version \
             --with prefix=/home/rpmbuild/opt/Intel-Nehalem-el5/opt/campos-ase3/${release} campos-ase3.spec
rm /home/camp/rpmbuild/Intel-Nehalem-el5/RPMS/campos-ase3-3.2.0.1066-1.el5.fys.python2.4.x86_64.rpm
dir=~/Intel-Nehalem-el5/BUILD/campos-ase3-3.${version1}.${version2}.${version_svn}-1.${distttag}.python2.4-root
ln -s ${dir}/etc/modulefiles/campos-ase3/3.${version1}.${version2}.${version_svn}-1.${disttag}.python2.4 \
   ~/Intel-Nehalem-el5/modulefiles.testing/campos-ase3
ln -s ${dir}/home/rpmbuild/opt/Intel-Nehalem-el5/opt/campos-ase3 ~/opt/Intel-Nehalem-el5/campos-ase3

blacs:

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin

compiler=pathscale
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin

compiler=open64
compiler_version=4.2.1
compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
compiler_bindir=/opt/open64/bin
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin

rpmbuild --bb  --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with prefix=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version} blacs.spec

scalapack:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=open64
compiler_version=4.2.1
compiler_libdir=/opt/open64/lib/gcc-lib/x86_64-open64-linux/4.2.1
compiler_bindir=/opt/open64/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=pathscale
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb  --with blacs=blacs --with blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64 \
               --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with prefix=/opt/scalapack/1.8.0/${release} scalapack.spec

campos-gpaw:

compiler=gfortran43 # only on fjorm
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=goto
blas_version=1.26
blasdir=/opt/${goto}/${blas_version}/1.${disttag}.${compiler}.${compiler_version}.smp/lib64
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=pathscale # only on fjorm
# note --with sl_second_underscore=1 is necessary for rpmbuild
compiler_version=3.2
compiler_libdir=/opt/pathscale/lib/3.2
compiler_bindir=/opt/pathscale/bin
blas=goto
blas_version=1.26
blasdir=/opt/${goto}/${blas_version}/1.${disttag}.${compiler}.${compiler_version}.smp/lib64
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=3.0.37.el5
blasdir=/usr/lib64
lapack=lapack
lapack_version=3.0.37.el5
lapackdir=/usr/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with blacs=${blacs} --with blacsdir=${blacsdir} \
               --with scalapack=${scalapack} --with scalapackdir=${scalapackdir} \
               --with prefix=/opt/campos-gpaw/0.5.3667/${release} campos-gpaw.spec

Optional builds:

compiler=gfortran43 # fails on thul
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran
compiler_version=4.1.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=blas
blas_version=4.0.1
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.0.1
lapackdir=/opt/${blas}/${blas_version}/${compiler}64/lib
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=ifort # fails on thul
compiler_version=11.1
compiler_libdir=/opt/intel/Compiler/11.1/046/lib/intel64
compiler_bindir=/opt/intel/Compiler/11.1/046/bin/intel64
blas=mkl
blas_version=10.1.3.027
blasdir=/opt/intel/${blas}/${blas_version}/lib/em64t
lapack=mkl_lapack
lapack_version=10.1.3.027
lapackdir=${blasdir}
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=mkl
blacsdir=${blasdir}
scalapack=mkl
scalapackdir=${blasdir}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran43 # only on thul # fails on thul
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=mkl
blas_version=10.1.3.027
blasdir=/opt/intel/${blas}/${blas_version}/lib/em64t
lapack=mkl_lapack
lapack_version=10.1.3.027
lapackdir=${blasdir}
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=mkl
blacsdir=${blasdir}
scalapack=mkl
scalapackdir=${blasdir}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

compiler=gfortran43 # only on thul
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=mkl
blas_version=10.2.1.017
blasdir=/opt/intel/${blas}/${blas_version}/lib/em64t
lapack=mkl_lapack
lapack_version=10.2.1.017
lapackdir=${blasdir}
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=mkl
blacsdir=${blasdir}
scalapack=mkl
scalapackdir=${blasdir}
release=1.${disttag}.${compiler}.${compiler_version}.python2.4.without_ase.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}

Build the following for abinit:

abinit pseudopotentials:

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

abinit:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw3
fftw_libdir=/opt/${fftw}/3.2.1/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with fftw=${fftw} --with fftw_libdir=${fftw_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with prefix=/opt/abinit/5.4.4p/${release} abinit.spec

Build the following for espresso:

espresso pseudopotentials:

rpmbuild -bb --with modules --with default_version espresso_pp.spec

espresso:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw3
fftw_libdir=/opt/${fftw}/3.2.1/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with fftw=${fftw} --with fftw_libdir=${fftw_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with blacs=${blacs} --with blacsdir=${blacsdir} \
               --with scalapack=${scalapack} --with scalapackdir=${scalapackdir} \
               --with prefix=/opt/espresso/4.0.5/${release} espresso.spec

Build the following for yambo:

yambo:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
fftw=fftw3
fftw_libdir=/opt/${fftw}/3.2.1/12.${disttag}.${compiler}.${compiler_version}/lib64
netcdf=netcdf4
netcdf_includedir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/include
netcdf_libdir=/opt/${netcdf}/4.0.1/1.${disttag}.${compiler}.${compiler_version}/lib64
openmpi_version=1.3.3
ompi_libdir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/lib64
ompi_includedir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/include
ompi_bindir=/opt/openmpi/${openmpi_version}-1.${disttag}.${compiler}.${compiler_version}/bin
blacs=blacs
blacsdir=/opt/blacs/1.1/24.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}/lib64
scalapack=scalapack
scalapackdir=/opt/scalapack/1.8.0/1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}/lib64
release=1.${disttag}.${compiler}.${compiler_version}.openmpi.${openmpi_version}.${blas}.${blas_version}.${lapack}.${lapack_version}.${fftw}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with fftw=${fftw} --with fftw_libdir=${fftw_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with netcdf=${netcdf} --with netcdf_includedir=${netcdf_includedir} --with netcdf_libdir=${netcdf_libdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 --with openmpi=openmpi --with openmpi_version=${openmpi_version} \
               --with ompi_libdir=${ompi_libdir} --with ompi_includedir=${ompi_includedir} --with ompi_bindir=${ompi_bindir} \
               --with blacs=${blacs} --with blacsdir=${blacsdir} \
               --with scalapack=${scalapack} --with scalapackdir=${scalapackdir} \
               --with iotkdir=/opt/espresso/4.0.5/${release}/share/espresso/iotk \
               --with prefix=/opt/yambo/3.2.0.315/${release} yambo.spec

Build the folowing for elk:

elk species:

rpmbuild -bb --with modules --with default_version elk-species.spec

elk:

compiler=gfortran43
compiler_version=4.3.2
compiler_libdir=/usr/lib64
compiler_bindir=/usr/bin
blas=acml
blas_version=4.3.0
blasdir=/opt/${blas}/${blas_version}/${compiler}64/lib
lapack=acml
lapack_version=4.3.0
lapackdir=/opt/${lapack}/${lapack_version}/${compiler}64/lib
release=1.${disttag}.${compiler}.${compiler_version}.openmp.${blas}.${blas_version}.${lapack}.${lapack_version}

rpmbuild --bb  --with blas=${blas} --with blas_version=${blas_version} --with blasdir=${blasdir} \
               --with compiler=${compiler} --with compiler_version=${compiler_version} \
               --with compiler_bindir=${compiler_bindir} --with compiler_libdir=${compiler_libdir} \
               --with lapack=${lapack} --with lapack_version=${lapack_version} --with lapackdir=${lapackdir} \
               --with modules=${modules} --with default_version=1 \
               --with parallel=1 \
               --with prefix=/opt/elk/0.9.262/${release} elk.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"

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,

Niflheim: Cluster_software_-_RPMS (last edited 2009-07-31 15:23:46 by MarcinDulak)