kaibinary
commented
1 month ago cp2k +pytorch +cuda required for V100 (cuda_arch=70) and A100 (cuda_arch=80)
CP2K v2024.1 is available with Spack (libtorch interface + Nequip and Allegro models available since v2023.2). Can potentially be released as part of https://github.com/UCL-ARC/hpc-spack/issues/44.
Tried to build CPU only version with Spack (spack install cp2k +pytorch) but got an error;
78 By not providing "FindTorch.cmake" in CMAKE_MODULE_PATH this project has
79 asked CMake to find a package configuration file provided by "Torch", but
82 Could not find a package configuration file provided by "Torch" with any of
IN:06280988
CP2K GPU https://www.cp2k.org/gpu
Related: #511 for CPU version.
The cuda variants exist in Spack, we should be able to add a similar install with them switched on. Spack 0.20 knows about CP2K 2023.1 and can build a cuda variant for that. The dev version of the package uses cmake as build system and knows about 2023.2 (https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/cp2k/package.py).
Unless more features are GPU enabled in the 2023.2 version, they do not have a preference between the two.