#!/bin/bash

source /opt/intel/oneapi/2026.1/oneapi-vars.sh
source /dalsie/cp2k-2026.2/install/cp2k_env

# The following two settings are needed at least for hybrid-functional calculations.
# They are even necessary for any (small) pure OpenMP tasks on a machine with 16 GB RAM.
# See https://groups.google.com/g/cp2k/c/gxwY8WvJqTw/m/RScS0Q4vAQAJ?utm_medium=email&utm_source=footer&pli=1
export OMP_STACKSIZE=4G
ulimit -s 4194304

export OMP_NUM_THREADS=6

mpirun -np 1 cp2k.psmp -i cp2k.inp -o cp2k.out