#!/bin/bash
#SBATCH --job-name=[variable-1]
#SBATCH -p generic
#SBATCH -N 1
#SBATCH -n 8
#SBATCH --mem 16000
#SBATCH -t 7-00:00
#SBATCH --output=/lustre/home/ic/jant.encinar/py-linux/15_docking-YAS/error/_[variable-1].%N,%j.out
#SBATCH --error=/lustre/home/ic/jant.encinar/py-linux/15_docking-YAS/error/_[variable-1].%N,%j.err

# Configurar las variables de entorno
cd /lustre/home/ic/jant.encinar/yasara-25-1-13/
export LD_LIBRARY_PATH=/lustre/home/ic/jant.encinar/yasara-25-1-13:$LD_LIBRARY_PATH

# Verificar las dependencias
ldd /lustre/home/ic/jant.encinar/yasara-25-1-13/yasara

# Ejecutar yasara
/lustre/home/ic/jant.encinar/yasara-25-1-13/yasara -fsu -txt /lustre/home/ic/jant.encinar/py-linux/15_docking-YAS/_dock_runscreening-salva-10-kcal-mol_25-1-13.mcr "MacroTarget='/lustre/home/ic/jant.encinar/runDC/[variable-2]/[variable-3]'"