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A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods with the mixed Gaussian and plane waves approaches. |
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The latest version available on Lise and Emmy is 20222023.21. It has been built with support to:
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: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb.
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Availability
CP2K is freely available for all user users under the GNU General Public License (GPL).
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#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
module load intel/2021.2 impi/2021.7.1 cp2k/20222023.21
srun cp2k.psmp input > output |
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| Codeblock | ||||
|---|---|---|---|---|
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#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
module load intel/2022.2 impi/2021.6 cp2k/20222023.21
srun cp2k.psmp h2o_f36.inp > output |
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Depending on the problem size, it may happen that the code stops with a segmentation fault due to insufficient stack size or due to threads exceeding their stack space. To circumvent this, we recommend inserting in the jobscript:
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export OMP_STACKSIZE=512M ulimit -s unlimited |
CP2K v. 2022.2
Also CP2K v.2022.2 is available on Lise and Emmy. It has been built with support to:
- Lise: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb.
- Emmy: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl and sirius.
The corresponding module (cp2k/2022.2) is supposed to be used similarly as v. 2023.1.