#!/bin/bash #SBATCH --job-name=parossat #SBATCH --time=3-0:00 ### PROCESSADORES: #SBATCH --nodes=1 #SBATCH --exclusive #SBATCH --partition=service #SBATCH --ntasks-per-node=1 #SBATCH --cpus-per-task=64 # Load needed modules: # module load runtime/gnu/4.8 # module load openmpi-x86_64 # module load libraries/openmpi/1.8-gnu-4.8 module load softwares/anaconda/3.6-anaconda-5.0.1 module load compilers/gnu/7.3 psi4 -i psi4.in -o psi4.out &> psi4.log