CP2k¶

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.

NERSC provides modules for cp2k.

Use the module avail command to see what versions are available:

module avail cp2k

Example - Cori KNL¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --constraint=knl
#SBATCH --time=300
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=64
#SBATCH --cpus-per-task=4
#SBATCH --core-spec=2

module unload craype-haswell
module load craype-mic-knl
module load cp2k/6.1

srun --cpu-bind=cores cp2k.popt -i example.inp

Example - Cori KNL with OpenMP¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --constraint=knl
#SBATCH --time=300
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=8
#SBATCH --core-spec=2

module unload craype-haswell
module load craype-mic-knl
module load cp2k/6.1
export OMP_NUM_THREADS=2

srun --cpu-bind=cores cp2k.psmp -i example.inp

Example - Cori Haswell¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --constraint=haswell
#SBATCH --time=300
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=2

module load cp2k/6.1

srun --cpu-bind=cores cp2k.popt -i example.inp

Example - Cori Haswell with OpenMP¶

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --constraint=haswell
#SBATCH --time=300
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=4

module load cp2k/6.1
export OMP_NUM_THREADS=2

srun --cpu-bind=cores cp2k.popt -i example.inp

Performance¶

Performance of cp2k can vary depending on the system size and run type. The multinode scaling performance of the code depends on the amount of work (or number of atoms) per MPI rank. It is recommended to try a representative test case on different number of nodes to see what gives the best performance.

Support¶

Tip

If after consulting with the above you believe there is an issue with the NERSC module, please file a support ticket.