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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.
| CP2K Version | Modulefile | Requirement | Compute Partitions | Support | CPU/GPU | Lise/Emmy |
|---|---|---|---|---|---|---|
| 2022.2 | cp2k/2022.2 |
| CentOS 7 | libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb |  /  | / |
| 2023.1 | cp2k/2023.1 |
| CentOS 7 | 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 | | GPU A100 | 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 |
| CentOS 7 | 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 | GPU A100 | 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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| 2024.1 | cp2k/2023.2 | impi/2021.13 | Rocky Linux 9 | omp,libint,fftw3,fftw3_mkl,libxc,elpa,parallel,mpi_f08,scalapack,xsmm,spglib,mkl,sirius,hdf5 | / | / |
Remark: cp2k needs special attention when running on GPUs.
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