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CP2K is freely available for all users under the GNU General Public License (GPL).
Modules
The CP2K module depends on intel/2021.2 (Lise) or on intel/2022.2 (Emmy).
CP2K is an MPI-parallel application. You can use either mpirun or srun as the job starter for CP2K. If you opt for mpirun, then, apart from loading the corresponding impi or openmpi modules, CPU and/or GPU pinning should be carefully carried out.
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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=${SLURM_CPUS_PER_TASK}
module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
srun cp2k.psmp input > output |
| Codeblock | ||||
|---|---|---|---|---|
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#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k
export SLURM_CPU_BIND=none
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core
module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
mpirun cp2k.psmp input > output |
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/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/2023.1
srun cp2k.psmp input > output |
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