Add initial CLI w/ GPU support

docs/src/experiment_setup_guide.md

@@ -13,7 +13,7 @@ For the example experiment, `sphere_held_suarez_rhoe_equilmoist`, this is done b
 `sbatch experiments/sphere_held_suarez_rhoe_equilmoist/generate_observations.sbatch`. This script runs the model, passes the output through the observation map, and saves the result.
 
 Once the observations have been processed and saved, the actual calibration pipeline can be run via
-`bash experiments/pipeline.sh sphere_held_suarez_rhoe_equilmoist 8`.
+`bash pipeline.sh sphere_held_suarez_rhoe_equilmoist -n 10 -c 8`.
 
 !!! note
     The command line interface for `pipeline.sh` will change. For now, the first entry is the experiment id and the second is the number of tasks to use per ensemble member.

docs/src/quickstart.md

@@ -12,19 +12,19 @@ By default, it runs 10 ensemble members for 3 iterations.
 To run this experiment:
 1. Log onto the Caltech HPC
 2. Clone CalibrateAtmos.jl and `cd` into the repository.
-3. Run: `bash experiments/pipeline.sh sphere_held_suarez_rhoe_equilmoist 8`. This will run the `sphere_held_suarez_rhoe_equilmoist` experiment with 8 tasks per ensemble member.
+3. Run: `bash pipeline.sh -n 10 -c 8 sphere_held_suarez_rhoe_equilmoist`. This will run the `sphere_held_suarez_rhoe_equilmoist` experiment with 10 tasks per ensemble member.
 
 ## Local Machine
-To run an experiment on your local machine, you can use the `experiments/pipeline.jl` script. This is recommended for more lightweight experiments, such as the `surface_fluxes_perfect_model` experiment, which uses the [SurfaceFluxes.jl](https://github.com/CliMA/SurfaceFluxes.jl) package to generate a physical model that calculates the Monin Obukhov turbulent surface fluxes based on idealized atmospheric and surface conditions. Since this is a "perfect model" example, the same model is used to generate synthetic observations using its default parameters and a small amount of noise. These synthetic observations are considered to be the ground truth, which is used to assess the model ensembles' performance when parameters are drawn from the prior parameter distributions. To run this experiment, you can use the following command from terminal to run an interactive run:
+To run an experiment on your local machine, you can use the `pipeline.jl` script. This is recommended for more lightweight experiments, such as the `surface_fluxes_perfect_model` experiment, which uses the [SurfaceFluxes.jl](https://github.com/CliMA/SurfaceFluxes.jl) package to generate a physical model that calculates the Monin Obukhov turbulent surface fluxes based on idealized atmospheric and surface conditions. Since this is a "perfect model" example, the same model is used to generate synthetic observations using its default parameters and a small amount of noise. These synthetic observations are considered to be the ground truth, which is used to assess the model ensembles' performance when parameters are drawn from the prior parameter distributions. To run this experiment, you can use the following command from terminal to run an interactive run:
 
 ```bash
-julia -i experiments/pipeline.jl surface_fluxes_perfect_model
+julia -i pipeline.jl surface_fluxes_perfect_model
 ```
 
 This pipeline mirrors the pipeline of the bash srcipts, and the same example can be run on the HPC cluster if needed:
 
 ```bash
-bash experiments/pipeline.sh surface_fluxes_perfect_model 8
+bash pipeline.sh surface_fluxes_perfect_model 8
 ```
 
 The experiments (such as `surface_fluxes_perfect_model`) can be equally defined within the component model repos (in this case, `SurfaceFluxes.jl`), so that the internals of `CalibrateAtmos.jl` do not explicitly depend on component models.

pipeline.sh

@@ -0,0 +1,49 @@
+#!/bin/bash
+source slurm/parse_commandline.sh
+if [ ! -d $output ] ; then
+    mkdir $output
+fi
+
+# Initialize the project and setup calibration
+init_id=$(sbatch --parsable \
+                 --output=$logfile \
+                 --partition=$partition \
+                 slurm/initialize.sbatch $experiment_id)
+echo "Initialization job_id: $init_id"
+echo ""
+
+# Loop over iterations
+dependency="afterok:$init_id"
+for i in $(seq 0 $((n_iterations - 1)))
+do
+    echo "Scheduling iteration $i"
+    format_i=$(printf "iteration_%03d" "$i")
+
+    ensemble_array_id=$(
+        sbatch --dependency=$dependency --kill-on-invalid-dep=yes --parsable \
+                --job=model-$i \
+                --output=/dev/null \
+                --array=1-$ensemble_size \
+                --time=$slurm_time \
+                --ntasks=$slurm_ntasks \
+                --partition=$partition \
+                --cpus-per-task=$slurm_cpus_per_task \
+                --gpus-per-task=$slurm_gpus_per_task \
+                slurm/model_run.sbatch $experiment_id $i
+    )
+
+    dependency=afterany:$ensemble_array_id
+    echo "Iteration $i job id: $ensemble_array_id"
+
+    update_id=$(
+        sbatch --dependency=$dependency --kill-on-invalid-dep=yes --parsable \
+               --job=update-$i \
+               --output=$logfile \
+               --open-mode=append \
+               --partition=$partition \
+               slurm/update.sbatch $experiment_id $i)
+
+    dependency=afterany:$update_id
+    echo "Update $i job id: $update_id"
+    echo ""
+done

experiments/initialize.sbatch → slurm/initialize.sbatch

@@ -1,10 +1,11 @@
 #!/bin/sh
 #SBATCH --time=00:30:00
 #SBATCH --ntasks=1
-#SBATCH --cpus-per-task=1
+#SBATCH --cpus-per-task=8
 #SBATCH --job init_calibration
 
 experiment_id=$1
+JULIA_NUM_PRECOMPILE_TASKS=8
 
 echo "Initializing calibration for experiment: $experiment_id"
 julia --color=no --project=experiments/$experiment_id -e 'using Pkg; Pkg.instantiate(;verbose=true)'

experiments/model_run.sbatch → slurm/model_run.sbatch

@@ -1,7 +1,4 @@
 #!/bin/bash
-#SBATCH --time=2:00:00
-#SBATCH --cpus-per-task=8
-#SBATCH --mem-per-cpu=8G
 
 # Extract command-line arguments
 experiment_id=$1

slurm/parse_commandline.sh

@@ -0,0 +1,89 @@
+export MODULEPATH=/groups/esm/modules:$MODULEPATH
+module load climacommon/2024_03_18
+
+# Default arguments
+slurm_time="2:00:00"
+slurm_ntasks="1"
+slurm_cpus_per_task="1"
+slurm_gpus_per_task="0"
+
+help_message="Usage:
+    ./pipeline.sh [options] experiment_id
+
+Options:
+    -t, --time=HH:MM:SS: Set max wallclock time (default: 2:00:00).
+    -n, --ntasks:        Set number of tasks to launch (default: 1).
+    -c, --cpus_per_task: Set CPU cores per task (mutually exclusive with -g, default: 8).
+    -g, --gpus_per_task: Set GPUs per task (mutually exclusive with -c, default: 0).
+    -h, --help:          Display this help message.
+
+Arguments:
+    experiment_id:   A unique identifier for your experiment (required).
+
+Notes:
+    Cannot specify both CPU and GPU resources.
+    Script exits with error on missing arguments or invalid options."
+
+# Parse arguments using getopt
+VALID_ARGS=$(getopt -o h,t:,n:,c:,g: --long help,time:,ntasks:,cpus_per_task:,gpus_per_task: -- "$@")
+if [[ $? -ne 0 ]]; then
+    exit 1;
+fi
+
+eval set -- "$VALID_ARGS"
+
+# Process arguments
+while [ : ]; do
+  case "$1" in
+    -t | --time)
+        slurm_time="$2"
+        shift 2
+        ;;
+    -n | --ntasks)
+        slurm_ntasks="$2"
+        shift 2
+        ;;
+    -c | --cpus_per_task)
+        slurm_cpus_per_task="$2"
+        shift 2
+        ;;
+    -g | --gpus_per_task)
+        slurm_gpus_per_task="$2"
+        shift 2
+        ;;
+    -h | --help)
+        printf "%s\n" "$help_message"
+        exit 0
+        ;;
+    --) shift; break ;;  # End of options
+  esac
+done
+
+experiment_id="$1"
+if [ -z $experiment_id ] ; then
+    echo "Error: No experiment ID provided."
+    exit 1
+fi
+
+# Get values from EKP config file
+ensemble_size=$(grep "ensemble_size:" experiments/$experiment_id/ekp_config.yml | awk '{print $2}')
+n_iterations=$(grep "n_iterations:" experiments/$experiment_id/ekp_config.yml | awk '{print $2}')
+output=$(grep "output_dir:" experiments/$experiment_id/ekp_config.yml | awk '{print $2}')
+logfile=$output/experiment_log.out
+
+# Set partition
+if [[ $slurm_gpus_per_task -gt 0 ]]; then
+    partition=gpu
+else
+    partition=expansion
+fi
+
+# Output slurm configuration
+echo "Running experiment: $experiment_id"
+indent="  └ "
+printf "Slurm configuration (per ensemble member):\n"
+printf "%sTime limit: %s\n" "$indent" "$slurm_time"
+printf "%sTasks: %s\n" "$indent" "$slurm_ntasks"
+printf "%sCPUs per task: %s\n" "$indent" "$slurm_cpus_per_task"
+printf "%sGPUs per task: %s\n" "$indent" "$slurm_gpus_per_task"
+echo ""

experiments/update.sbatch → slurm/update.sbatch

@@ -19,3 +19,4 @@ julia --color=no --project=experiments/$experiment_id -e '
     JLD2.save_object(joinpath(iter_path, "observation_map.jld2"), G_ensemble)
     CalibrateAtmos.update_ensemble(experiment_id, i)
 '
+echo "Update step for iteration $i complete"