[Pw_forum] Problems with pwscf at FERMI (CINECA)

[Pietro Bonfa']

Dear Prof. Giannozzi,

thanks for your time and your support. I'll manage to work with the paw
pseudopotential...it seems to me the only possible workaround for the
moment.

Thanks again,
Pietro Bonfa'



On 06/13/13 08:42, Paolo Giannozzi wrote:
> Never mind, I found the PP files, they are readable.
> I cannot reproduce your problem with the svn version
> of QE I have compiled (the QE version installed on 
> Fermi this morning is on strike for obscure reasons).
> 
> I suspect that there is something not working properly 
> on that machine: I have heard and seen reports of other 
> weird things happening. 
> 
> P.
> 
> On Wed, 2013-06-12 at 19:15 +0200, Pietro Bonfa' wrote:
>> Dear prof. Giannozzi,
>>
>> The pseudo is this one:
>>
>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.pbe-rrkjus.UPF
>>
>> [pbonfa00 at fen07 ppot]$ md5sum H.pbe-rrkjus.UPF
>> 7cc9d459525c9a0585f487a71c3c9563  H.pbe-rrkjus.UPF
>>
>> Btw, with the PAW pseudo in the PSL library (H.pbe-kjpaw_psl.0.1.UPF)
>> the calculation runs smoothly.
>>
>> Thanks in advances,
>> Pietro Bonfa'
>>
>>
>>
>> On 06/12/13 18:01, Paolo Giannozzi wrote:
>>> Very strange. The number printed in the error message is 96^2,
>>> so it looks like you have L in the augmentation function up to
>>> 95, instead of 4 as expected. Could you please put a copy of your
>>> UPF files somewhere on Fermi where they can be read by anybody?
>>>
>>> P.
>>>
>>> On Wed, 2013-06-12 at 15:24 +0200, Pietro Bonfa' wrote:
>>>> Dear All,
>>>>
>>>> I have a problem running a simulation on the Fermi supercomputer hosted
>>>> at Cineca. The same input runs fine on my local cluster (not sure if the
>>>> scf loop will ever converge, the calculation exceeds the capabilities of
>>>> my local resources)
>>>>
>>>> I get the following error when I add an interstitial hydrogen atom to my
>>>> system:
>>>>
>>>>
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>      task #      1000
>>>>      from  ylmr : error #      9216
>>>>      l > 25 or wrong number of Ylm required
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>
>>>>
>>>> I checked the md5 hash of the H pseudo and concluded that the UPF is not
>>>> corrupted.
>>>>
>>>> I get the same error message both when using the version compiled by
>>>> cineca (5.0.1 (svn rev. 9278)) and my own verison (5.0.2 (svn rev. 9656)).
>>>>
>>>> You can find the input and the output of the calculation in attachment.
>>>>
>>>> Thanks in advances for your help,
>>>> Pietro
>>>>
>>>>
>>>>
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>>>
>>
>>
> 
> 
> 
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-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy