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

[Michael Sullivan]

Hi,

The graphene on Ir benchmarks can be found here on the QE download page (towards the bottom):
http://qe-forge.org/frs/?group_id=10

There are a couple other ones too.

Michael Sullivan
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/

On 21-Jan-2011, at 6:43 AM, Zhengji Zhao wrote:

> 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
>>> _______________________________________________
>>> Q-e-developers mailing list
>>> Q-e-developers at qe-forge.org
>>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>>
>
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