Applications/CP2K

Application Details

• Description : ORCA is a Quantum Chemistry Program package that contains modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multi-reference methods, and semi-empirical quantum chemistry methods
• Versions : 3.0
• Module names : cp2k/3.0
• License: Freely available under the GPL license

Modules Available

• module add cp2k/3.0

Usage Examples

Batch Submission

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

echo $SLURM_JOB_NODELIST

module purge

module load intel/mkl/64/11.3.2 
module load intel/mpi/64/5.1.3.181  
module load intel/compiler/64/2016
module load 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 load cp2k/3.0
module load cuda/7.5.18
module load intel/mkl/64/11.3.2
module load 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/