This repo contains the configuration, build and run instructions for the spack installation on Archer2.
The modules are installed as development modules on archer2.
module use /work/y07/shared/archer2-lmod/apps/dev
The user spack module can be loaded with
module load spack
while the central cse module ( for installing centraly supported packages ) can be loaded with
module load spack-epcc
You will also need to source the spack environment with
source $SPACK_ROOT_EPCC/source.sh
spack find
: view installed packages. Seespack find -h
for options.spack install ${SPEC}
: to install a specifick package name.spack compilers
: show availabe compilersspack list
: shows all packages available in the repository
A scaffold for a spack package can be created by typing
spack create --force --name hello_world https://github.com/lucaparisi91/hello_world/archive/refs/tags/v1.0.tar.gz
A few examples can be found in the custom_packages
subdirectory.
Fir set the environmet variable to the folder where you want to install spack
export `${SPACK_ROOT_EPCC}=... root directory of the spack installation ...`
Then install spack with
wget https://github.com/spack/spack/archive/refs/tags/v0.21.2.tar.gz
tar -zxvf v0.21.2.tar.gz
This will create a folder called spack-v0.21.2 in your installation directory. Set an environment variable which points to this folder .
export `${SPACK_ROOT}=${SPACK_ROOT_EPCC}/spack-v0.21.2`
You can now use source $SPACK_ROOT/share/spack/setup-env.sh
to setup the spack environment.
These repo contsin configurations for two installations of spack
-
A centrally available installation. All packages installed trough spack with this config will be saved in a centralled saved directory on
y07
. This installation is meant to be used by cse only to provide centrally installed packages to other users. The installation can be loaded usingmodule load spack-epcc
. The configuration files are present in thecentral_install
subdirectory. -
A user installation. All packages installated trough spack will be installed in a local directory for the user. By default this will be in
/work/<project>/<project>/<user>/.spack
. This installation points to the central installation and all packes installed in the central installation are available as well. The configuration files are present in theuser_install
subdirectory.
For installing the central installation, you will need to copy the contents of the files to ${SPACK_ROOT_EPCC}
and the content of config
subdirectory to ${SPACK_ROOT}/etc/spack
.
cp -r config/*.yaml ${SPACK_ROOT}/etc/spack
cp -r archer2repo ${SPACK_ROOT_EPCC}
cp source.sh ${SPACK_ROOT_EPCC}
cp -r environments ${SPACK_ROOT_EPCC}
To set the proper environment, source the source.sh
file
source ${SPACK_ROOT_EPCC}/source.sh
These will make use of the ${SPACK_ROOT_EPCC}
and ${SPACK_ROOT}
environment variables.
In order to create the user installation repeat the whole installation and configuration process, but in a different ${SPACK_ROOT_EPCC}
folder and use the user_install
configuration files instead of central_install
.
You will also need to point the user installation to the central installation by modifying the upstreams.yaml
file in the user_install/config
subdirectory.
These configuration can be overriden by the user by calling spack with -C custom_config_folder
option, where custom_config_folder
is a directory containing .yaml
configuration files for spack.
The archer2repo folder contains patches for broken packages on Archer2. Currently ( 09-04-24 ) a patch to cmake ( to findBlas.cmake , so that libsci is recognized ) and to quantum espresso are present.
The current status of spack packages.
software | spack package | builds | runs | compiler |
---|---|---|---|---|
CASTEP | No | |||
Code_Saturne | No | |||
CP2K | Yes | Yes | ||
Py-ChemShell/Tcl-ChemShell | ||||
FHI-aims | No | |||
Gromacs | Yes | Yes | gnu | |
Lammps | Yes | Yes | gnu | |
namd | Yes | No ( manual fetching of source code required) | ||
nektar++ | ||||
nemo | No | |||
nwchem | Yes | |||
onetep | no | |||
openfoam | Yes | Yes | ||
quantum espresso | Yes | Yes ( patched ) | Yes | gnu |
vasp | yes | |||
crystal | no | |||
petsc | ||||
scotch | Yes | |||
trilinos | ||||
parmetis | ||||
pytorch | Yes | no ( metadata generation failed) | gnu | |
tensorflow |