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Personal Spack install on cluster (non‐spacksites)
This is for non-spacksites-managed personal Spack use on our clusters.
git clone -c feature.manyFiles=true https://github.com/spack/spack.git
A script to load the SCLs which will make Python 3.8 and GCC 11.2 available to you on the nodes:
Referring to this from now on as load_scls.sh
.
#!/bin/bash
# Source this.
UCL_SCLS="rh-python38 devtoolset-11"
for a in ${UCL_SCLS}
do
source /opt/rh/${a}/enable
done
export X_SCLS="${UCL_SCLS} ${X_SCLS}"
You can then source load_scls.sh
and will see the following are now available:
[cceahke@login13 spack]$ which g++
/opt/rh/devtoolset-11/root/usr/bin/g++
[cceahke@login13 spack]$ which python
/opt/rh/rh-python38/root/usr/bin/python
Spack setup: do we want to do this? It sets $SPACK_ROOT
among other things.
source spack/share/spack/setup-env.sh
Spack's default config.yaml is $SPACK_ROOT/etc/spack/defaults/config.yaml
. Things I changed straight away:
build_stage:
- $user_cache_path/stage
build_jobs: 4
build_stage
is where all the temporary building happens and must not be in /tmp
.
You can then start to use Spack.
spack list gromacs
spack info --all gromacs
See which compilers spack finds: if you sourced setup-env.sh before sourcing load_scls.sh then it will not look in our new /opt/rh/devtoolset-11
.
spack compilers
==> Available compilers
-- gcc rhel7-x86_64 ---------------------------------------------
[email protected] [email protected]
So tell it to look for the new one.
spack compiler add /opt/rh/devtoolset-11/root/usr/bin/
==> Added 1 new compiler to /home/cceahke/.spack/linux/compilers.yaml
[email protected]
==> Compilers are defined in the following files:
/home/cceahke/.spack/linux/compilers.yaml