feat: add containr Slurm job and docs

Jobs/job_apptainer_lumi.slurm

@@ -0,0 +1,26 @@
+#!/bin/bash -l
+#SBATCH --job-name=lumi
+#SBATCH --account=project_4650000xx
+#SBATCH --time=00:10:00
+#SBATCH --partition=dev-g
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=8
+#SBATCH --gpus-per-node=8
+#SBATCH --output=%x-%j.out
+#SBATCH --exclusive
+
+N=$SLURM_JOB_NUM_NODES
+echo "--nbr of nodes:", $N
+echo "--total nbr of gpus:", $SLURM_NTASKS
+
+MyDir=/project/project_4650000xx
+MyApplication=${MyDir}/FiniteVolumeGPU_HIP/mpiTesting.py
+Container=${MyDir}/FiniteVolumeGPU_HIP/my_container.sif
+
+CPU_BIND="map_cpu:49,57,17,25,1,9,33,41"
+
+export MPICH_GPU_SUPPORT_ENABLED=1
+
+srun --cpu-bind=${CPU_BIND} --mpi=pmi2 \
+     apptainer exec "${Container}" \
+     python ${MyApplication} -nx 1024 -ny 1024 --profile

README.md

@@ -17,19 +17,34 @@ conda-containerize new --prefix MyCondaEnv conda_environment_lumi.yml
 where the file `conda_environment_lumi.yml` contains packages to be installed.
 
 ### Step 1 alternative: Convert to a singularity container with cotainr
+Load the required modules first
+```shell
+ml CrayEnv
+ml cotainr
 ```
+
+Then build the Singularity/Apptainer container 
+```shell
 cotainr build my_container.sif --system=lumi-g --conda-env=conda_environment_lumi.yml
 ```
 
 ### Step 2: Modify Slurm Job file
-Update the contents of [`Jobs/job_lumi.slurm`](Jobs/job_lumi.slurm) to match your project allocation,
+Depending on your build method, update [`Jobs/job_lumi.slurm`](Jobs/job_lumi.slurm) if `conda-containerize` was used, or [`Jobs/job_apptainer_lumi.slurm`](Jobs/job_apptainer_lumi.slurm) if `containr` was used.
-and the directories of where the simulator and Conda container is stored.
+
+In the job file, the required changes is to match your project allocation,
+and the directories of where the simulator and container is stored.
 
 ### Step 3: Run the Slurm Job
+If `conda-containerize` was used for building:
 ```shell
 sbatch Jobs/job_lumi.slurm
 ```
 
+Otherwise, if `containr` was used for building:
+```shell
+sbatch Jobs/job_apptainer_lumi.slurm
+```
+
 ### Troubleshooting
 
 #### Error when running MPI.