CP2K Open Source Molecular Dynamics

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faq:cuda_support

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Which parts of CP2K are CUDA-accelerated?

  • FFTs, when compiled with -D__PW_CUDA
  • Anything that uses dbcsr_multiply, when compiled with -D__DBCSR_CUDA. This includes in particular the linear scaling DFT code.
  • Anything that uses dgemm (not pdgem), when linked against Cray's accelerated LibSci. Currently, this is most useful for the MP2 method.
faq/cuda_support.1393322577.txt.gz · Last modified: (external edit)