Comparison between CP2K and Quantum Espresso

[tfran... at gmail.com]

Dear all,
I am currently testing my new machine, which is a cluster 2 Supermicro 
2048U RT4 nodes with 4x2.6GHZ Intel Broadwell 10Core CPUs.
The point is that in order to check the scalability and the performances of 
the machine with 40 processors, I run several single point calculations of 
the same structure both with CP2K version 4.1 ssmp and Quantum Espresso 
5.1.1 
It turns out that for the time spent by CP2K to converge a single point 
calculation with 40 processors, for a system of 256 atoms, was of the order 
of 13316.63 seconds (taken from the output in the TIMING BLOCK in the end 
of the output file [TOTAL TIME AVERAGE); whereas for the QE, the same 
calculation, with the same system ect. took just 1845.76 seconds. 
So, because we strongly want to work with CP2K, also for running some 
dynamics and exploit its scalability, may i ask you to kindly check if the 
input file of the CP2K I used is properly set? I am more expert in QE 
rather than CP2K, so I might have miss something essential.

For matter of comparison I attached the two input files used, one for the 
CP2K and the other of the QE.

Thanks in advance for the kind help!


Best Regards,

Tommaso 




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