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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:

nersc$ module avail cp2k

Example - Cori KNL

#!/bin/bash
#SBATCH --qos=regular
#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

Support

Tip

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