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| CP2K Version | Modulefile | Requirement | Support | CPU/GPU | Lise/Emmy |
|---|---|---|---|---|---|
| 2022.2 | cp2k/2022.2 |
| libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb |  /  | / |
| 2023.1 | cp2k/2023.1 |
| 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. | / | / |
| 2023.1 | cp2k/2023.1 | | libint, fftw3, libxc, elpa, elpa_nvidia_gpu, scalapack, cosma, xsmm, dbcsr_acc, spglib, mkl, sirius, offload_cuda, spla_gemm, m_offloading, libvdwxc |
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| 2023.2 | cp2k/2023.2 |
| libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb |
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| 2023.2 | cp2k/2023.2 | openmpi/gcc.11/4.1.4 | libint, fftw3, libxc, elpa, elpa_nvidia_gpu, scalapack, cosma, xsmm, dbcsr_acc, spglib, mkl, sirius, offload_cuda, spla_gemm, m_offloading, libvdwxc |
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Remark: cp2k needs special attention when running on GPUs.
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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 --job-name=cp2k
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
module load intel/2021.2 impi/2021.7.1 cp2k/2023.12
srun cp2k.psmp input > output |
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| Codeblock | ||||
|---|---|---|---|---|
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#!/bin/bash
#SBATCH --time=12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=cp2k
export SLURM_CPU_BIND=none
export OMP_NUM_THREADS=${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/2023.12
mpirun cp2k.psmp input > output |
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| Codeblock | ||||
|---|---|---|---|---|
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#!/bin/bash
#SBATCH --partition=gpu-a100
#SBATCH --time=12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --cpus-per-task=18
#SBATCH --job-name=cp2k
export SLURM_CPU_BIND=none
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export OMP_PLACES=cores
export OMP_PROC_BIND=close
module load gcc/11.3.0 openmpi/gcc.11/4.1.4 cuda/11.8 cp2k/2023.12
# gpu_bind.sh (see the following script) should be placed inside the same directory where cp2k will be executed
# Don't forget to make gpu_bind.sh executable by running: chmod +x gpu_bind.sh
mpirun --bind-to core --map-by numa:PE=${SLURM_CPUS_PER_TASK} ./gpu_bind.sh cp2k.psmp input > output |
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