Running CP2K on CPU v/s GPU

Aman Jindal amanjin... at
Sun Nov 13 12:05:02 CET 2016

Dear all,

I submitted the exactly same job on cp2k-3.0 version, compiled for 
CRAY-XC40-gfortran on CPU as well as on Cuda. My system contains 1000 atoms 
and I submitted 500 MD steps for it. I am surprised to see that the job is 
taking much less time to finish on CPU as compared to the GPU one. On CPU, 
each step is taking only half a minute whereas on GPU it's taking around 3 
minutes. I don't know why it is so. Do I need to change my input file too 
to make it faster on GPU ?
I just started to use cp2k for my research, can you please tell me if there 
is any proper manual available for it ?

Aman Jindal
Research Scholar
Indian Institute of Science

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