59 lines
2.1 KiB
Bash
59 lines
2.1 KiB
Bash
# ----------- Define scan ranges -----------
|
|
|
|
# Use space-separated floating-point/integer values
|
|
SCATTERING_LENGTH_RANGE="[82.0 84.0 86.0 88.0 90.0 92.0 94.0 96.0 98.0 100.0]"
|
|
POLAR_ANGLE_RANGE="[0.0]"
|
|
AZIMUTHAL_ANGLE_RANGE="[0.0]"
|
|
NUM_ATOMS_LIST="[50000 500000 950000 1400000 1850000 2300000 2750000 3200000 3650000 4100000 4550000 5000000]"
|
|
CHUNK_SIZE=4
|
|
|
|
# ----------- Count total combinations for SLURM array -----------
|
|
|
|
# Strip brackets for Bash processing (for counting only)
|
|
scatteringLengths=($(echo "$SCATTERING_LENGTH_RANGE" | tr -d '[],'))
|
|
polarAngles=($(echo "$POLAR_ANGLE_RANGE" | tr -d '[],'))
|
|
azimuthalAngles=($(echo "$AZIMUTHAL_ANGLE_RANGE" | tr -d '[],'))
|
|
numAtoms=($(echo "$NUM_ATOMS_LIST" | tr -d '[],'))
|
|
|
|
# Ensure SCATTERING_LENGTH_RANGE and NUM_ATOMS_LIST have the same number of elements
|
|
if [ ${#scatteringLengths[@]} -ne ${#numAtoms[@]} ]; then
|
|
echo "Error: SCATTERING_LENGTH_RANGE and NUM_ATOMS_LIST must have the same number of elements."
|
|
exit 1
|
|
fi
|
|
|
|
# Calculate the total number of jobs
|
|
totalJobs=$((${#scatteringLengths[@]} * ${#polarAngles[@]} * ${#azimuthalAngles[@]}))
|
|
numArrayJobs=$(( (totalJobs + CHUNK_SIZE - 1) / CHUNK_SIZE ))
|
|
|
|
echo "Total number of jobs: $totalJobs"
|
|
echo "Number of SLURM array jobs: $numArrayJobs"
|
|
echo "Running SLURM job array from 1 to ${numArrayJobs}"
|
|
|
|
# ----------- Submit SLURM array job -----------
|
|
|
|
sbatch --export=SCATTERING_LENGTH_RANGE="$SCATTERING_LENGTH_RANGE",POLAR_ANGLE_RANGE="$POLAR_ANGLE_RANGE",AZIMUTHAL_ANGLE_RANGE="$AZIMUTHAL_ANGLE_RANGE",NUM_ATOMS_LIST="$NUM_ATOMS_LIST",CHUNK_SIZE=$CHUNK_SIZE << EOF
|
|
#!/bin/bash
|
|
#SBATCH --partition=gpu-single
|
|
#SBATCH --nodes=1
|
|
#SBATCH --ntasks-per-node=1
|
|
#SBATCH --cpus-per-task=8
|
|
#SBATCH --gres=gpu:1
|
|
#SBATCH --mem=16G
|
|
#SBATCH --time=04:00:00
|
|
#SBATCH --job-name=simulation
|
|
#SBATCH --error=simulation_%A_%a.err
|
|
#SBATCH --output=simulation_%A_%a.out
|
|
#SBATCH --array=1-${numArrayJobs}
|
|
|
|
# Load MATLAB
|
|
module load math/matlab/R2023a
|
|
|
|
echo "Initiating Job..."
|
|
|
|
# Run MATLAB wrapper with this batch index
|
|
matlab -nodisplay -nosplash -r "Scripts.run_hybrid_worker_wrapper(\$SLURM_ARRAY_TASK_ID)"
|
|
|
|
echo "Job terminated successfully"
|
|
|
|
exit
|
|
EOF |