Personal Spack install on cluster (non‐spacksites)

Get started with a personal install

This is for non-spacksites-managed personal Spack use on our clusters.

# Clone a specific release - you could use master, but on your own head be it.
git clone -c feature.manyFiles=true --depth=2 https://github.com/spack/spack.git --branch v0.22.2

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