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

[Zhengji Zhao]

Dear Nicola,

Thanks very much for your email! It is very helpful. I will contact 
PRACE/Stefano dG to see if they can provide us with the graphene on Ir 
input test case. And also I am very interested in getting your test case 
with the ferroelectric perovskites, could you please provide me with the 
input files for it?

Dear Heather,

I appreciate if you could share the QE benchmark suite with us if there 
is any. We are trying to come up with new set of benchmark codes for our 
next computer procurement (N7 procurement). Any help/comment about QE as 
a benchmark code in your lab would be very helpful.

Thanks,

Zhengji



On 1/19/11 3:59 PM, Nicola Marzari wrote:
>
>
> Dear Zhengji Zhao,
>
> wonderful news, indeed. I believe there was a large test case
> (graphene on Ir) that had been submitted to PRACE - it would be
> good to see if Stefano dG or others have it.
>
> Heather Kulik (cc'd here) had some experience on runnning pwscf on
> some of the livermore machines, so maybe she could comment on what 
> could be a suitable large-scale case - or maybe someone else in the
> quantum simulations group there.
>
> It would be great to have the large test cases also for cp (also part 
> of Q-E) - that is a very good code for large-scale simulations.
>
> If you'd like, we have standard inputs for ab-initio md of ferroelectric
> perovskites, 320 atoms in the unit cell - this is a good medium size 
> system.
>
> All the best,
>
>             nicola
>
>
>
> On 1/19/11 8:19 PM, Zhengji Zhao wrote:
>> 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
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>
>