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faq:cuda_support [2014/02/25 10:02] – created oschuettfaq:cuda_support [2014/04/06 14:32] vondele
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 ====== Which parts of CP2K are CUDA-accelerated? ====== ====== Which parts of CP2K are CUDA-accelerated? ======
  
-  * FFTs, when compiled with ''%%-D__PW_CUDA%%'' +  * Anything that uses ''dbcsr_multiply'', i.e. sparse matrix multiplication, when compiled with ''%%-D__DBCSR_CUDA%%''. This benefits in particular the [[doi>10.1021/ct200897x| linear scaling DFT]] code. See also [[http://dbcsr.cp2k.org | the DBCSR project.]] 
-  * Anything that uses ''dbcsr_multiply'', when compiled with ''%%-D__DBCSR_CUDA%%''. This includes in particular the [[linear scaling DFT]] code. +  * If linked against an accelerated scalapack/blas library (in particular pdgemm/pdsyrk/dgemm) that executes these calls on the GPUThe impact of this is most visible for MP2 and RPA calculations. On the hybrid Cray XC30 linking against libsci_acc makes this happen. 
-  * Anything that uses ''dgemm'' (**not** ''pdgem''), when linked against Cray'accelerated LibSciCurrently, this is most useful for the ''MP2'' method.+  * FFTs, when compiled with ''%%-D__PW_CUDA%%''. 
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faq/cuda_support.txt · Last modified: 2022/03/09 13:17 by oschuett