[CP2K-user] CP2K performance on GPUs

[foru... at gmail.com]

HI,

How is the CP2K performance on GPUs in general?

I'm getting very low performance on GPUs(Nvidia V100 SXM2). It is a single 
node benchmark with 8 GPUs and Intel Skylake Gold 6148 dual processors. 

The CP2K time on 8 GPUs (CP2K-6.1 psmp version, ifort-2017, CUDA-9.2, 8mpi 
ranks + 5 threads per rank) is still slower than CP2K time of CPU only 
benchmark.

For CPU runs, the CP2K-6.1 is built with LIBXSMM-1.8.3.

For GPU runs, have tried both with and without LIBXSMM. There is no 
performance difference. But both's performance is still slower than CPU 
only benchmark even after using all the 8 GPUs & all 40 cores of CPU. Can 
some one please share their experience on CP2K performance with GPUs.

The CUDA specific DFLAGS used are: -D__ACC -D__DBCSR_ACC -D__PW_CUDA.

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