faq:cuda_support
This is an old revision of the document!
Which parts of CP2K are CUDA-accelerated?
* 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.]] * If linked against an accelerated scalapack/blas library (in particular pdgemm/pdsyrk/dgemm) that executes these calls on the GPU. The impact of this is most visible for MP2 and RPA calculations. On the hybrid Cray XC30 linking against libsci_acc makes this happen. * FFTs, when compiled with ''%%-D__PW_CUDA%%''.
faq/cuda_support.1396794546.txt.gz · Last modified: 2020/08/21 10:15 (external edit)