#!/bin/bash
#SBATCH --job-name=AlphaFold-First-Prediction
#SBATCH --nodes=1
#SBATCH --partition=ampere
#SBATCH --gpus=1
#SBATCH --cpus-per-task=8
#SBATCH --time=4:00:00

module load alphafold3/v3.0.2

export JAX_PLATFORMS=cuda,cpu
export XLA_PYTHON_CLIENT_PREALLOCATE=true
export XLA_CLIENT_MEM_FRACTION=0.95

time srun alphafold3 python3 /alphafold3/run_alphafold.py --json_path=fold_input.json --output_dir=af_output --db_dir=/data/public_databases --model_dir=/data/models --run_data_pipeline=true --run_inference=true