#!/bin/bash
#SBATCH -N 1
#SBATCH -G 4
#SBATCH -C gpu&hbm80g
#SBATCH -q regular
#SBATCH -t 12:00:00
#SBATCH -A m4235
#SBATCH -J sampling

source /global/u2/s/si264/mambaforge/etc/profile.d/conda.sh
conda activate proera

target="TrpB4"

# Run the script 10 times
for i in {0..9}; do
    echo "Running iteration $i for target $target"
    # Run the Python script with the specified arguments
    python sample_esm_first_round.py \
        --target $target \
        --num_samples 96 \
        --replicate "$i"
done