#!/bin/bash
#SBATCH -J salad-esm-single
#SBATCH -N 1
#SBATCH -n 32
#SBATCH -p gpu-el8
#SBATCH -C gpu=L40s
#SBATCH --gres=gpu:L40s:1
#SBATCH --mem-per-gpu 32000
#SBATCH -t 24:00:00
#SBATCH --mail-user=your@email.io
#SBATCH -e slurm-%j.err-%N
#SBATCH -o slurm-%j.out-%N
#SBATCH --mail-type=FAIL,BEGIN,END

source $HOME/.bashrc
cd /g/korbel/mjendrusch/repos/salad/
conda activate salad

AF2PATH=/g/korbel/mjendrusch/repos/alpha-design/
NOVOBENCH=/g/korbel/mjendrusch/repos/novobench/
config=$1
for num_aa in 50; do # 100 200 300 400; do
  bash $NOVOBENCH/run_novobench.sh --prediction-mode "guess" \
    --pdb-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-100s/" \
    --out-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-100s-esm/"
  #bash $NOVOBENCH/run_novobench.sh --prediction-mode "guess" \
  #  --pdb-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-200s/" \
  #  --out-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-200s-esm/"
  #bash $NOVOBENCH/run_novobench.sh --prediction-mode "guess" \
  #  --pdb-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-500s/" \
  #  --out-path "/g/korbel/mjendrusch/repos/benchmark_salad/synthete/$config-${num_aa}-500s-esm/"
done
