52 lines
1.8 KiB
Bash
52 lines
1.8 KiB
Bash
# ----------- Define scan ranges -----------
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# Use space-separated floating-point/integer values
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SCATTERING_LENGTH_RANGE="[75.00 76.09 77.18 78.27 79.36 80.00 81.04 82.08 83.12 84.17 85.21 86.25 87.29]"
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POLAR_ANGLE_RANGE="[40.0]"
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AZIMUTHAL_ANGLE_RANGE="[0.0]"
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NUM_ATOMS_LIST="[50000 54545 59091 63636 68182 72727 77273 81818 86364 90909 95455]"
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CHUNK_SIZE=1
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# ----------- Count total combinations for SLURM array -----------
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# Strip brackets for Bash processing (for counting only)
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scatteringLengths=($(echo "$SCATTERING_LENGTH_RANGE" | tr -d '[],'))
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polarAngles=($(echo "$POLAR_ANGLE_RANGE" | tr -d '[],'))
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azimuthalAngles=($(echo "$AZIMUTHAL_ANGLE_RANGE" | tr -d '[],'))
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numAtoms=($(echo "$NUM_ATOMS_LIST" | tr -d '[],'))
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totalJobs=$((${#scatteringLengths[@]} * ${#polarAngles[@]} * ${#azimuthalAngles[@]} * ${#numAtoms[@]}))
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numArrayJobs=$(( (totalJobs + CHUNK_SIZE - 1) / CHUNK_SIZE ))
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echo "Total number of jobs: $totalJobs"
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echo "Number of SLURM array jobs: $numArrayJobs"
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echo "Running SLURM job array from 1 to ${numArrayJobs}"
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# ----------- Submit SLURM array job -----------
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sbatch --export=SCATTERING_LENGTH_RANGE="$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
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#!/bin/bash
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#SBATCH --partition=gpu-single
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#SBATCH --nodes=1
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#SBATCH --ntasks-per-node=1
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#SBATCH --cpus-per-task=8
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#SBATCH --gres=gpu:1
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#SBATCH --mem=32G
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#SBATCH --time=06:00:00
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#SBATCH --job-name=simulation
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#SBATCH --error=simulation_%A_%a.err
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#SBATCH --output=simulation_%A_%a.out
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#SBATCH --array=1-${numArrayJobs}
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# Load MATLAB
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module load math/matlab/R2023a
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echo "Initiating Job..."
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# Run MATLAB wrapper with this batch index
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matlab -nodisplay -nosplash -r "Scripts.run_hybrid_worker_wrapper(\$SLURM_ARRAY_TASK_ID)"
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echo "Job terminated successfully"
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exit
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EOF |