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CP2K

CP2K#

Versions Installed

Kay: 6.1.0, 7.1

LXP:

Description#

cp2k is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

License#

cp2k is licensed to the public under the terms of the GNU Public License (GPL).

Benchmarks#

N/A.

Usage#

On Meluxina#

An appropriate stable version for cpu and cuda is installed by meluxina in their release modules. You can load them by

module load CP2K/2023.1-foss-2023a

for CPU, or

module load CP2K/2023.1-foss-2023a-CUDA-12.2.0

to run on GPU macines.

Job Submission Example#

### on Kay

#!/bin/sh -l
# All the information about queues can be obtained using 'sinfo'
# PARTITION AVAIL  TIMELIMIT  
# DevQ         up    1:00:00   
# ProdQ*       up 3-00:00:00    
# LongQ        up 6-00:00:00    
# ShmemQ       up 3-00:00:00    
# PhiQ         up 1-00:00:00   
# GpuQ         up 2-00:00:00    

# Slurm flags
#SBATCH -p ProdQ
#SBATCH -N 1
#SBATCH -t 24:00:00
#SBATCH --job-name=cp2kJob

# Charge job to myproject 
#SBATCH -A MyProject

# Write stdout+stderr to file
#SBATCH -o output.txt

# Mail me on job start & end
#SBATCH --mail-user=myEmail@domain.ie
#SBATCH --mail-type=BEGIN,END

cd $SLURM_SUBMIT_DIR

module load cp2k/gfortran/7.1
source /ichec/packages/cp2k/gfortran/7.1/setup

ulimit -s unlimited

cp2k.psmp -i inputfile -o outputfile

On Meluxina#

#!/bin/sh -l
# Slurm flags
#SBATCH -p cpu
#SBATCH --qos default
#SBATCH -N 1
#SBATCH --hint=nomultithread
#SBATCH -t 24:00:00
#SBATCH --job-name=cp2kJob

# Charge job to myproject 
#SBATCH -A MyProject

# Write stdout+stderr to file
#SBATCH -o output.txt

# Mail me on job start & end
#SBATCH --mail-user=myEmail@domain.ie
#SBATCH --mail-type=BEGIN,END

cd $SLURM_SUBMIT_DIR

module load CP2K/2023.1-foss-2023a

ulimit -s unlimited

cp2k.psmp -i inputfile -o outputfile

Notes#

It is recommended to use the gfortran version of the cp2k module on Kay. We have had reports of memory leaks with the intel-compiled version.

Further information on cp2k can be obtained here.

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