This page describes the necessary steps for installing gpaw and dacapo programs.
On the server
if not yet done, configure rpmbuild,
Skip this step if not installing on "dulak-server": create the /home/dulak-server/rpm/external directory (to keep external RPMS):
mkdir /home/dulak-server/rpm/external; cd /home/dulak-server/rpm/external
comment out temporarily the exclude line in edit /etc/yum.conf,
and install additional atrpms packages:
yumdownloader --resolve --enablerepo=atrpms fftw2 fftw2-devel fftw2-static netcdf netcdf-devel netcdf-static yum localinstall *
and from epel:
yumdownloader --resolve --enablerepo=epel fftw3 fftw3-devel fftw fftw-devel fftw-static yumdownloader --resolve --enablerepo=epel python-matplotlib python-docutils yumdownloader --resolve --enablerepo=epel atlas-devel python-pygments scipy yum localinstall * . /etc/profile.d/modules.sh
uncomment the exclude line in edit /etc/yum.conf,
Skip this step if not installing on "dulak-server":
cp -p ~/${FYS_PLATFORM}/RPMS/external/* /home/dulak-server/rpm/external
It's time to build custom RPMS
As root:
cd ~/rpmbuild/SPECS
Skip this step if not installing on "dulak-server": create the /home/dulak-server/rpm/campos directory (to keep custom built RPMS):
mkdir /home/dulak-server/rpm/campos
Build ase
On systems other than EL5 start directly with building campos-ase3.
On EL5, you need to build more packages:
Build gpaw
Build dacapo
if old ASE2 is required and the system has python version <= 2.4:
- rasmol - only when installing campos-ase2
- gnuplot-py - only when installing campos-ase2
- cblas - only when installing campos-ase2
- python-numeric - only when installing campos-ase2
- ScientificPython 2.6.2
- campos-ase2
- campos-dacapo-python - only when installing campos-ase2
otherwise (recommended):
Testing packages
Test dacapo installation (as normal user!).
If you use modules:
module load openmpi module load campos-dacapo-pseudopotentials module load python-numeric module load campos-dacapo-python module load ScientificPython module load gnuplot-py module load RasMol module load campos-ase2 module load campos-dacapo ulimit -s 65000 # dacapo needs a large stack
Test with (make sure that /scratch/$USER exists):
cp -r `rpm -ql campos-dacapo-python | grep "share/campos-dacapo-python$"` /tmp cd /tmp/campos-dacapo-python/Tests python test.py 2>&1 | tee test.log
It can take up to 1 day. Please consider disabling these "long" tests in test.py:
tests.remove('../Examples/Wannier-ethylene.py') tests.remove('../Examples/Wannier-Pt4.py') tests.remove('../Examples/Wannier-Ptwire.py') tests.remove('../Examples/Wannier-Fe-bcc.py') tests.remove('../Examples/transport_1dmodel.py')
Note all vtk related tests will fail.
Test gpaw installation (as normal user!):
If you use modules:
module load openmpi module load campos-ase3 module load campos-gpaw-setups module load campos-gpaw
Test with:
cp -r `rpm -ql campos-gpaw | grep "share/campos-gpaw/test$"` /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,