### Example Concrete Installation Specification

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

An example output showing the detailed specification of a concrete package installation, including its version, compiler, variants, and dependencies.

```text
spack spec /oyhql6p
[+]  abinit@10.0.9%intel@2021.10.0~install-tests~libxml2+mpi+openmp~scalapack~wannier90 build_system=autotools optimization-flavor=standard arch=linux-almalinux9-zen3
[+]      ^hdf5@1.8.23%intel@2021.10.0~cxx~fortran+hl~ipo+mpi+shared~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make patches=f42732a arch=linux-almalinux9-zen3
[+]      ^intel-oneapi-mkl@2024.2.2%gcc@11.4.1~gfortran~ilp64+shared build_system=generic mpi_family=mpich threads=openmp arch=linux-almalinux9-zen3
[+]      ^intel-oneapi-mpi@2021.14.0%intel@2021.10.0~classic-names+envmods+external-libfabric~generic-names~ilp64 build_system=generic arch=linux-almalinux9-zen3
```

--------------------------------

### Example Package Reinstallation

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

An example of how to reinstall a package (hdf5) with specific versions, variants, compiler, and dependencies using the 'spack install' command.

```bash
spack install hdf5@1.14.3 +mpi +cxx %gcc@13.4.0 ^openmpi@5.0.9
```

--------------------------------

### Basic Spack Package Installation

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package with its default configuration.

```bash
spack install hdf5
```

--------------------------------

### Inspect a Concrete Installation by Hash

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

Examine the detailed specification of a specific package installation using its hash. This helps in understanding the exact configuration of a package from the old Spack setup.

```bash
spack spec /<hash>
```

--------------------------------

### Quick Setup for New Users

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Perform a quick setup for new users by deploying Spack configurations and loading the new module. Add to .bashrc for persistent activation.

```bash
rub-deploy-spack-configs-2026
module load spack/2026
```

--------------------------------

### Install Package Selecting a Virtual Provider

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a package and select a specific provider for a virtual interface. This keeps the dependency graph clean and compatible.

```bash
spack install gromacs ^blas=openblas
```

--------------------------------

### Verify Package Repository (Installed)

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Use this command to check the repository of an already installed package.

```bash
spack find -N ffmpeg
```

--------------------------------

### Inspect Spack Installations

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

List installed packages with variants and hashes, inspect a specific installation's spec, or compare two installations.

```bash
spack find -vl hdf5
```

```bash
spack spec /<hash>
```

```bash
spack diff /hash1 /hash2
```

--------------------------------

### List Installed Spack Packages with Details

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

List all installed Spack packages, including their variants and unique hashes.

```bash
spack find -vl hdf5
```

--------------------------------

### Install Spack Package with Variants

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package, enabling or disabling specific variants. For example, enable MPI and disable Fortran support.

```bash
spack install hdf5 +mpi +cxx ~fortran
```

--------------------------------

### Install a Spack Package

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

Basic command to install a package. Use variants, compilers, and explicit dependencies for customization.

```bash
spack install hdf5
```

```bash
spack install hdf5 +mpi +cxx ~fortran
```

```bash
spack install hdf5 %gcc@13.4.0
```

```bash
spack install --fresh hdf5 %gcc@13.4.0
```

```bash
spack install hdf5 ^openmpi@5.0.9
```

```bash
spack install hdf5@1.14.6 +mpi %gcc@13.4.0 ^openmpi@5.0.9
```

--------------------------------

### Start Interactive Job

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/interactive

Use this command to reserve nodes interactively for tasks like preparation, post-processing, or testing. Specify partition, job name, time limit, tasks per node, account, and request a pseudo-terminal for a bash shell.

```bash
[login_id@login001 ~]$ srun -N 1 --partition=vis --job-name=interactive --time=01:00:00 --tasks-per-node=1 --account=<project_name> --pty bash
```

--------------------------------

### Preview Spack Installation Spec

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Preview the exact specification of a package that will be installed, including enabled variants. Always check 'spack spec' before installing complex packages.

```bash
spack spec hdf5 +mpi
```

--------------------------------

### Visualize Profiling Data with Vampir

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vampir/index.print.html

Start Vampir with the 'vglrun' command and specify the profiling data file to visualize the application's behavior.

```bash
module load vampir
vglrun +pr -fps 20 vampir ./traces.otf2
```

--------------------------------

### Add and Install Package in Spack Environment

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Adds a specified package to the current Spack environment and performs a standard installation, ensuring all dependencies are met.

```bash
spack add openfoam
spack install
```

--------------------------------

### Compare Two Spack Installations

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Compare the specifications of two different Spack installations using their hashes.

```bash
spack diff /hash1 /hash2
```

--------------------------------

### Install Spack Package with Specific Compiler

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package using a specified compiler and version.

```bash
spack install hdf5 %gcc@13.4.0
```

--------------------------------

### Install Spack Package with Combined Options

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package specifying version, variants, compiler, and explicit dependencies all at once.

```bash
spack install hdf5@1.14.6 +mpi %gcc@13.4.0 ^openmpi@5.0.9
```

--------------------------------

### Install Spack Package with Explicit Dependencies

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package, specifying a particular version of a dependency.

```bash
spack install hdf5 ^openmpi@5.0.9
```

--------------------------------

### List Explicitly Installed Root Packages

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

Use this command to list all explicitly installed root packages along with their variants and hashes. Save this output for later reference during the migration process.

```bash
spack find --explicit -vl
```

--------------------------------

### Start Interactive Job with SLURM

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/interactive/index.print.html

Use this command to reserve nodes interactively for a specified duration. Replace <project_name> with your actual project name.

```bash
srun -N 1 --partition=vis --job-name=interactive --time=01:00:00 --tasks-per-node=1 --account=<project_name> --pty bash
```

--------------------------------

### Build VASP with MKL and OpenMPI

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vasp/index.print.html

Installs VASP version 6.4.3 with MKL, OpenMPI, and FFTLIB. Ensures OpenMP is enabled for hybrid parallelization.

```bash
spack install vasp@6.4.3 +openmp +fftlib ^openmpi@5.0.5 ^fftw@3+openmp ^intel-oneapi-mkl threads=openmp +ilp64
```

--------------------------------

### Verify Package Repository (Spec)

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Use this command to check the repository of a package that has not yet been installed.

```bash
spack spec -N ffmpeg
```

--------------------------------

### Create and Activate Spack Development Environment

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack

Set up a dedicated development environment for custom package modifications using `spack env create` and `spacktivate`. This isolates your work from the main Spack setup.

```bash
mkdir -p ~/openfoam-dev
cd ~/openfoam-dev
spack env create -d .
spacktivate . #shortcut for `spack env activate .`
```

--------------------------------

### Configure Cluster for MATLAB

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Run this command within MATLAB after logging into the cluster to configure it for job submission. This setup is typically done once.

```matlab
configCluster
```

--------------------------------

### Estimate SLURM Job Start Time

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm

Use `spredict` with a job script to estimate when the job is likely to start based on current queue conditions.

```bash
spredict myscript.sh
```

--------------------------------

### Force Rebuild Dependencies with Same Compiler

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Install a Spack package, forcing a rebuild of dependencies even if they use the same compiler version.

```bash
spack install --fresh hdf5 %gcc@13.4.0
```

--------------------------------

### Start Interactive SLURM Session with srun

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm

Use `srun` to initiate an interactive session on a specified partition with defined job parameters. This is useful for immediate command-line access to allocated resources.

```bash
1[login_id@login001 ~]$ srun -N 1 --partition=cpu --job-name=test --time=00:05:00 --account=testproj_0000 --pty bash
2[login_id@cpu001 ~]$
```

--------------------------------

### Install Packages with Specific Specs

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

Reinstall packages on the new Spack version using the collected specifications. This command allows you to specify the package name, version, variants, compiler, and dependencies.

```bash
spack install <package>@<version> <variants> %<compiler> ^<dependency>@<version>
```

--------------------------------

### Configure Cluster for Remote MATLAB Desktop

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab/index.print.html

Run this command once per cluster and MATLAB version to set up MATLAB installed on your local machine for remote job submission.

```matlab
userpath
```

```matlab
configCluster
```

--------------------------------

### Submit SLURM Job Script with sbatch

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm

Use `sbatch` to submit a job script for execution. This command queues the script to run when resources become available. The example shows basic submission flags.

```bash
1[login_id@login001 ~]$ sbatch -N 1 --partition=cpu --job-name=test --time=00:05:00 --account=testproj_0000 myscript.sh
2Submitted batch job 10290
```

--------------------------------

### Save Explicit Package Specs to File

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

Redirect the output of 'spack find --explicit -vl' to a file. This allows you to easily store and retrieve the list of your legacy Spack installations.

```bash
spack find --explicit -vl > ~/spack-legacy-explicit.txt
```

--------------------------------

### Deploy Fresh User Spack Configurations

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/existing-users

Execute this command to set up the new Spack user configuration directory. It safely backs up any existing ~/.spack directory before creating new configuration files for the updated Spack version.

```bash
rub-deploy-spack-configs-2026
```

--------------------------------

### Switch to Development Mode

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/index.print.html

Use `spack develop` to check out a package's source code into your environment directory and register it for development. Verify with `spack find -cv`.

```bash
spack develop openfoam
spack find -cv openfoam
```

--------------------------------

### Create and Load Custom Modulefile

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/modules

Create a personal module directory and a modulefile for a custom tool. Load the custom module using 'ml use' and 'ml load'. The modulefile specifies dependencies and path modifications.

```bash
mkdir -p "$HOME/modules/mytool"
cat > "$HOME/modules/mytool/1.0.lua" <<'LUA'
help([[MyTool 1.0]])
whatis("Name: MyTool")
whatis("Version: 1.0")
depends_on("openmpi/5.0.9")
prepend_path("PATH", "/path/to/mytool/bin")
LUA

ml use "$HOME/modules"
ml load mytool/1.0
```

--------------------------------

### Remove a Specific Spack Installation

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Remove a specific Spack installation from your system using its hash.

```bash
spack uninstall /<hash>
```

--------------------------------

### Create Local Spack Repository Configuration

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Create a local Spack repository configuration directory and a repo.yaml file to define a custom namespace for overrides.

```bash
mkdir -p $HOME/spack/var/spack/repos/packages
cat > $HOME/spack/var/spack/repos/repo.yaml <<'EOF'
repo:
  namespace: overrides
EOF
```

--------------------------------

### Run Visualization Software

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/visualization/index.print.html

Load necessary modules and then run your application using vglrun. Consider using command-line options like -fps for performance feedback.

```bash
module load vmd
vglrun +pr -fps 60 vmd
```

--------------------------------

### Configure Local Spack Repository

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

Set up a local repository to override existing package definitions. Register it in `~/.spack/repos.yaml` above the `builtin` repository.

```bash
mkdir -p $HOME/spack/var/spack/repos/packages
cat > $HOME/spack/var/spack/repos/repo.yaml <<'EOF'
repo:
  namespace: overrides
EOF
```

```yaml
repos:
  overrides: $HOME/spack/var/spack/repos
  builtin:
    destination: /cluster/spack/spack-packages
```

```bash
spack repo list
```

--------------------------------

### List Project Accounts

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm/index.print.html

Use the `rub-acclist` command to display a list of available project IDs and their corresponding descriptions on the Elysium cluster.

```bash
1[login_id@login001 ~]$ rub-acclist
2Project ID    | Project Description
3--------------+--------------------------------------------------
4testproj_0000 | The fundamental interconnectedness of all things
5testproj_0001 | The translated quaternion for optimal pivoting
```

--------------------------------

### List Providers for a Specific Interface

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

List the concrete packages that provide a specific virtual interface, such as BLAS or FFTW.

```bash
spack providers blas
```

```bash
spack providers fftw-api
```

--------------------------------

### List Registered Spack Repositories

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

List all currently registered Spack repositories to verify the configuration.

```bash
spack repo list
```

--------------------------------

### Connect to Visualization Node

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/interactive

After configuring your local SSH settings, use this command to connect to a visualization node from your local machine, leveraging the jump host configuration.

```bash
[localuser@localmachine ~]$ ssh vis001.elysium.hpc.rub.de
```

--------------------------------

### List Available SLURM Partitions

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm

Use the `sinfo` command to view available partitions, their states, and node allocations on the cluster.

```bash
 1[login_id@login001 ~]$ sinfo
 2PARTITION      AVAIL  TIMELIMIT  NODES  STATE NODELIST
 3cpu               up 7-00:00:00      4  alloc cpu[033-034,037-038]
 4cpu               up 7-00:00:00    280   idle cpu[001-032,035-036,039-284]
 5cpu_filler        up    3:00:00      4  alloc cpu[033-034,037-038]
 6cpu_filler        up    3:00:00    280   idle cpu[001-032,035-036,039-284]
 7fat_cpu           up 2-00:00:00     13   idle fatcpu[001-013]
 8fat_cpu_filler    up    3:00:00     13   idle fatcpu[001-013]
 9gpu               up 2-00:00:00     20   idle gpu[001-020]
10gpu_filler        up    1:00:00     20   idle gpu[001-020]
11fat_gpu           up 2-00:00:00      1 drain* fatgpu005
12fat_gpu           up 2-00:00:00      5    mix fatgpu[001,003-004,006-007]
13fat_gpu           up 2-00:00:00      1   idle fatgpu002
14fat_gpu_filler    up    1:00:00      1 drain* fatgpu005
15fat_gpu_filler    up    1:00:00      5    mix fatgpu[001,003-004,006-007]
16fat_gpu_filler    up    1:00:00      1   idle fatgpu002
17vis               up 1-00:00:00      3   idle vis[001-003]
```

--------------------------------

### Switch Package to Development Mode

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Configures a package to use local source code for development. This checks out the source into the environment directory and registers it.

```bash
spack develop openfoam
```

--------------------------------

### Get MATLAB Task Scheduler IDs

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Derive the scheduler ID of a MATLAB job, which may be requested by cluster administrators for troubleshooting.

```matlab
job.getTaskSchedulerIDs()
```

--------------------------------

### List Available Virtual Providers

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

List all available virtual packages or interfaces that Spack can manage.

```bash
spack providers
```

--------------------------------

### Retrieve List of MATLAB Jobs

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/index.print.html

Access the 'Jobs' property of the cluster object to get a list of all queued, running, finished, or failed jobs.

```matlab
c = parcluster;
jobs = c.Jobs

% Get a handle to the second job in the list
job2 = c.Jobs(2);
```

--------------------------------

### List Project Accounts

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

Utilize 'rub-acclist' to view project IDs and their descriptions, which is helpful for selecting the correct account for job submissions.

```bash
rub-acclist
```

--------------------------------

### Get Debug Log for Independent MATLAB Job

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Retrieve the error log file for an independent MATLAB job by passing its tasks to the `getDebugLog` method.

```matlab
c.getDebugLog(job.Tasks)
```

--------------------------------

### Override a Spack Package Definition

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Prepare to override a Spack package by copying its definition file to a local repository and then editing it. Install explicitly from your custom namespace.

```bash
mkdir -p $HOME/spack/var/spack/repos/packages/ffmpeg
cp /cluster/spack/spack-packages/repos/spack_repo/builtin/packages/ffmpeg/package.py \
   $HOME/spack/var/spack/repos/packages/ffmpeg/
spack install overrides.ffmpeg
```

--------------------------------

### Build VASP with AOCL and OpenMPI

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vasp/index.print.html

Installs VASP version 6.4.3 with AMD Optimized Libraries (AOCL) and OpenMPI. This configuration is optimized for AMD EPYC processors.

```bash
spack install vasp@6.4.3 +openmp +fftlib %aocc ^amdfftw@5 ^amdblis@5 threads=openmp ^amdlibflame@5 ^amdscalapack@5 ^openmpi
```

--------------------------------

### Get Local MATLAB Cluster Handle

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Obtain a handle to local MATLAB resources. Use this profile to run jobs on the local machine instead of the cluster.

```matlab
% Get a handle to the local resources
c = parcluster('Processes');
```

--------------------------------

### List Project Accounts with rub-acclist

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/slurm

Use the 'rub-acclist' command to display a list of available project accounts and their descriptions. This helps in selecting the correct project for Slurm job submissions.

```bash
1[login_id@login001 ~]$
rub-acclist
2Project ID    | Project Description
3--------------+--------------------------------------------------
4testproj_0000 | The fundamental interconnectedness of all things
5testproj_0001 | The translated quaternion for optimal pivoting
```

--------------------------------

### Get Debug Log for Parallel MATLAB Job

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Retrieve the error log file for a parallel MATLAB job by passing the job object directly to the `getDebugLog` method.

```matlab
c.getDebugLog(job)
```

--------------------------------

### Activate AVX512 on AMD with libfakeintel

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vasp/index.print.html

Preloads libfakeintel2025.so to enable AVX512 optimizations in MKL on AMD CPUs. This is crucial for performance gains.

```bash
export LD_PRELOAD=/lib64/libfakeintel2025.so:${LD_PRELOAD}
```

--------------------------------

### Generate Profiling Data with Tracing

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vampir/index.print.html

Enable tracing by setting SCOREP_ENABLE_TRACING to true and run the instrumented application. This collects detailed profiling data.

```bash
module load openmpi/5.0.5-d3ii4pq
module load scorep/8.4-openmpi-5.0.5-6mtx3p6

export SCOREP_ENABLE_TRACING=true
mpirun -np 4 ./mpi-test.x
```

--------------------------------

### Check Resource Usage and Shares

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

The 'sshare' command displays account, user, raw shares, normalized shares, raw usage, effective usage, and fair share values for computing resources.

```bash
sshare
```

--------------------------------

### Compile with Score-p

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vampir/index.print.html

Prepend the 'scorep' command to your compiler to instrument functions for profiling. Ensure necessary modules are loaded.

```bash
module load openmpi/5.0.5-d3ii4pq
module load scorep/8.4-openmpi-5.0.5-6mtx3p6
scorep mpicc -o mpi-test.x mpi-test.c
```

--------------------------------

### VASP AOCL Hybrid L3 Jobscript

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/vasp/index.print.html

Example jobscript for running VASP with AOCL using L3 hybrid parallelization (8 MPI ranks, 6 OpenMP threads per rank).

```bash
#!/bin/bash
#SBATCH -J vasp_aocl_l3hyb
#SBATCH -N 1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=6
#SBATCH -p cpu
#SBATCH -t 48:00:00
#SBATCH --exclusive

module purge
module load vasp-aocl

export OMP_NUM_THREADS=6
export OMP_PLACES=cores
export OMP_PROC_BIND=close
export BLIS_NUM_THREADS=6

mpirun -np 8 --bind-to l3 --report-bindings vasp_std

```

--------------------------------

### Submit Parallel MATLAB Batch Job with Pool

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/matlab

Submit a parallel MATLAB job using the `batch` command with a specified `Pool` size. This example uses 4 workers for 16 simulations.

```matlab
c = parcluster;
job = c.batch(@parallel_example, 1, {16}, 'CurrentFolder', '.', 'Pool', 4, 'AutoAddClientPath', false);
job.State
job.fetchOutputs{1}
```

--------------------------------

### Establish VirtualGL Connection

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/visualization/index.print.html

Connect to a visualization node using vglconnect, specifying a login server as a jump host. Password authentication is required unless SSH config is set up.

```bash
vglconnect -s <loginid>@vis001.elysium.hpc.rub.de -J <loginid>@login001.elysium.hpc.rub.de
```

--------------------------------

### List Available Virtual Providers

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/index.print.html

Use `spack providers` to list all available virtual packages. To see providers for a specific interface like `blas`, use `spack providers blas`.

```bash
spack providers
spack providers blas
spack providers fftw-api
```

--------------------------------

### AOCL Hybrid L3 Jobscript

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/index.print.html

Example jobscript for running VASP with AOCL using an 8x6 hybrid L3 parallelization scheme. Ensure the vasp-aocl module is loaded and environment variables for OpenMP and BLIS are set.

```bash
#!/bin/bash
#SBATCH -J vasp_aocl_l3hyb
#SBATCH -N 1
#SBATCH --ntasks=8
#SBATCH --cpus-per-task=6
#SBATCH -p cpu
#SBATCH -t 48:00:00
#SBATCH --exclusive

module purge
module load vasp-aocl

export OMP_NUM_THREADS=6
export OMP_PLACES=cores
export OMP_PROC_BIND=close
export BLIS_NUM_THREADS=6

mpirun -np 8 --bind-to l3 --report-bindings vasp_std
```

--------------------------------

### Create and Activate Spack Development Environment

Source: https://www.ruhr-uni-bochum.de/hpc/documentation/software/spack/index.print.html

Sets up a new, isolated development environment for Spack. This is useful for managing custom package modifications.

```bash
mkdir -p ~/openfoam-dev
cd ~/openfoam-dev
spack env create -d .
spacktivate .
```