Applications/CP2K

Application Details

• 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.
• Versions : 3.0
• Module names : cp2k/3.0 ; cp2k/6.1.0/gcc-7.3.0/intelmpi-2018 ; cp2k/6.1.0/gcc-7.3.0/openmpi-3.0.0 ; cp2k/9.1.0/gcc-8.5.0/openmpi-4.1.1
• License: Freely available under the GPL license

Modules Available

• module add cp2k/3.0
• module add cp2k/6.1.0/gcc-7.3.0/intelmpi-2018
• module add cp2k/6.1.0/gcc-7.3.0/openmpi-3.0.0
• module add cp2k/9.1.0/gcc-8.5.0/openmpi-4.1.1

Usage Examples

Batch Submission

OpenMPI Submission Script

The following is a sample submission script for an OpenMPI CP2K task running across 3 nodes with the input file cp2ktask.inp (change this to reflect your particular task):

#!/bin/bash
#SBATCH -J cp2k_openmpi
#SBATCH -N 3
#SBATCH --ntasks-per-node 27
#SBATCH -o cp2k-%j.out
#SBATCH -e cp2k-%j.err
#SBATCH -p compute
#SBATCH --exclusive

module purge
module add cp2k/9.1.0/gcc-8.5.0/openmpi-4.1.1

NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE ))
echo $NP "processes"

INPUTFILE=cp2ktask.inp
OUTPUTFILE=cp2ktask.out

export OMP_NUM_THREADS=1
mpirun -np $NP cp2k.psmp  $INPUTFILE > $SLURM_SUBMIT_DIR/$OUTPUTFILE

Compute Queue

#!/bin/bash
#SBATCH -J cp2k-cpu
#SBATCH -N 120
#SBATCH --ntasks-per-node 14
#SBATCH -o %N.%j.%a.out
#SBATCH -e %N.%j.%a.err
#SBATCH -p compute
#SBATCH --exclusive
#SBATCH --mail-user= your email address here

echo $SLURM_JOB_NODELIST

module purge

module add intel/mkl/64/11.3.2 
module add intel/mpi/64/5.1.3.181  
module add intel/compiler/64/2016
module add cp2k/3.0

export I_MPI_FABRICS=shm:tmi
export I_MPI_FALLBACK=no

module list
mpirun --version

# calculating the number of processes
NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE ))
echo $NP "processes"

CP2K=/home/user/cp2k/cp2k/exe/Linux-x86-64-intel-host/cp2k.psmp
export OMP_NUM_THREADS=2

mpirun -genvall  -np $NP env PSM_TRACEMASK=0x101 $CP2K   H2O-64-RI-MP2-TZ.inp >  H2O-64-RI-MP2-TZ-omp2.out

[username@login01 ~]$ sbatch cp2k-test.job
Submitted batch job 189522

GPU Queue

#!/bin/bash
#SBATCH -J cp2k-gpu
#SBATCH -N 1
#SBATCH --ntasks-per-node 24
#SBATCH -o %N.%j.%a.out
#SBATCH -e %N.%j.%a.err
#SBATCH -p gpu
#SBATCH --gres=gpu:1
#SBATCH --exclusive

module purge

module add cp2k/3.0
module add cuda/7.5.18
module add intel/mkl/64/11.3.2
module add intel/mpi/64/5.1.3.181

module list

nvidia-smi -a

mpirun --version

# calculating the number of processes
NP=$(( $SLURM_JOB_NUM_NODES * $SLURM_NTASKS_PER_NODE ))
echo $NP "processes"

CP2K=/trinity/clustervision/CentOS/7/apps/cp2k/build-v1intel-cp2k-20151010-120408/cp2k/exe/Linux-x86-64-cuda/cp2k.sopt

$CP2K H2O-64.inp > H2O-64.out

[username@login01 ~]$ sbatch cp2k-test-gpu.job
Submitted batch job 189523

Further information

• https://www.cp2k.org/

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