[Q-e-developers] Using QE as a benchmark code for machine procurement

[Zhengji Zhao]

Dear Developers,

We are considering to use Quantum Espresso code as one of the benchmark 
codes for our next machine procurement, as we have more and more 
materials science and chemistry users use this code for their research. 
I am writing to get some advice from you (developers). I appreciate if 
you can help me with the following questions:

1) Do you know any other super computing centers (and other parties) 
that use QE as a benchmark code for their HPC computer procurement? If 
yes, we are interested in getting their benchmark suite (makefiles, test 
cases, reference runs, etc.) for reference. Any information towards this 
would be highly appreciated.

2) If there is no established benchmark suite for the HPC computer 
procurement, we would like to work out such a benchmark suite. Could you 
give us some guidance when preparing such a benchmark suite? We want to 
come up  with 3 test cases (input files) that can use a small (eg., 32 
cores), medium(eg., 256 cores), and large (eg., ~1024 cores and more if 
possible) number of processor cores. Any help towards this, such as, 
suitable input files or info about it,  comments/info about the parallel 
scaling of the codes, ..., would be highly appreciated as well.

Regards,

Zhengji Zhao
NERSC User Services
Lawrence Berkeley National Laboratory