CP2K
CP2K is a free and open-source quantum chemistry and solid-state physics software package that is designed to perform atomistic simulations of a wide range of materials. It is capable of carrying out a variety of quantum mechanical calculations, including density functional theory (DFT), time-dependent DFT, and many-body perturbation theory (MBPT).
CP2K is optimized for running on massively parallel supercomputers, making it well-suited for large-scale simulations of complex systems. It includes a number of advanced algorithms and techniques for efficiently calculating electronic properties of materials, such as linear scaling algorithms for DFT and MBPT calculations.
CP2K is highly modular and flexible, allowing users to customize and extend its functionality by writing their own input files or by modifying the source code. It also includes a graphical user interface (GUI) for setting up and running simulations, as well as a number of built-in tools for analyzing simulation output.
CP2K is widely used in the fields of materials science, chemistry, and physics for studying a wide range of materials, including biomolecules, polymers, and solids.
Availability¶
| Software | Version | Dependent Toolchain | Module Load Command |
|---|---|---|---|
| CP2K | 8.2 | intel/2021b | module load intel/2021b CP2K/8.2 |
| CP2K | 2023.1 | foss/2022b | module load foss/2022b CP2K/2023.1 |
Application Information, Documentation¶
The documentation of CP2K is available at CP2K Documentation. For any issues CP2K simulation, users can contact at CP2K Forum.
Using CP2K¶
CP2K MPI/OpenMP-hybrid Execution (PSMP), CP2K with Population Analysis capabilities- CP2K-popt
Sample Batch Script to Run CP2K : cp2k.submit.sh
#!/bin/bash -l
#SBATCH -J CP2K
#SBATCH -o sn1-xtb_input.out
#SBATCH -e sn1-xtb_input.err
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --mem-per-cpu=4G
#SBATCH --qos=standard
#SBATCH --partition=general
#SBATCH --account=PI_ucid # Replace PI_ucid which the NJIT UCID of PI
#SBATCH -t 72:00:00
#module load command
module purge > /dev/null 2>&1
module load wulver
module load foss/2022b CP2K
#Run the program
inputFile=sn1-xtb_input.inp
outputFile=sn1-xtb_input.out
mpirun -np $SLURM_NTASKS cp2k.popt -i $inputFile -o $outputFile
The sample input file sn1-xtb_input.inp can be found in /apps/testjobs/CP2K
Important
Please don't run anything on /apps/testjobs/CP2K as users have only read-only permission. You need to copy the submit script and input file from /apps/testjobs/CP2K to $HOME or /project.
Related Applications¶
User Contributed Information¶
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