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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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