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CP2k

CP2K is a quantum chemistry and solid-state physics software package capable of atomic simulations of solid, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods, such as DFT using hybrid Gaussian and plane wave methods (GPW and GAPW). Supported theoretical levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields. CP2K can simulate molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core-level spectroscopy, energy minimization, and transition state optimization using NEB or dimer methods.

1. Script Template​

submit.sh
#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=56        # Number of cores per node
#SBATCH --ntasks=56                 # Total number of cores
#SBATCH --partition=g1_share        # Queue partition; must specify the correct partition
#SBATCH --job-name=hello            # Job name
#SBATCH --output=hello.%j.out       # Normal log output (%j parameter value is jobId)
#SBATCH --error=hello.%j.err        # Error log output (%j parameter value is jobId)

##############################################
#          Software Envrironment             #
##############################################
module load gcc/9.4.0 intel/2022 intelmpi/2022 
module load cp2k/2022_intel2022
##############################################
#               Run job                      #
##############################################
export OMP_NUM_THREADS=1
mpirun  cp2k.psmp -i  test                   # Modify according to the actual case name