How to compile cp2k with CUDA

Ole Schütt o... at
Mon Jul 28 14:18:26 UTC 2014

Hi Mason,

to enable Cuda you should add the "-D__ACC" to the DFLAGS in your arch-file.
Furthermore, you should add "-D__DBCSR_ACC -D__HAS_smm_dnn" if you want to accelerate sparse matrix-multiplications and "-D__PW_CUDA" if you want to accelerate FFTs.
You should also add the following libraries "-lcudart -lcublas -lcufft -lrt" to the LIBS variable.

Finally, you have to point NVCC at the nvidia compiler and optionally set the NVFLAGS variable.


On Friday, July 25, 2014 7:36:42 PM UTC+2, C Mason wrote:
> Dear everyone,
> I'm a new user of cp2k. I just got access to a CUDA machine but I don't 
> know how to compile cp2k with CUDA. Can someone give me a detailed tutorial 
> or tell me which file or variables to modify? BTW, the CUDA machine is 
> Linux(Fedora) x86_64.
> Thanks!
> Mason
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