[Pw_forum] Disparities between HPC's

[Ben Palmer]

Dear Jack,

Sorry to jump in on your thread.  I'm also using PWscf on bluebear and 
I'm having some issues.  Certain inputs are running fine, and others are 
just crashing out (but work fine on my home installation).  Is there a 
PWscf users group at UoB?

All the best,

Ben Palmer
Student @ University of Birmingham UK

> Hi Paolo,
>
> The service manager has asked if you could possibly provide some of the surrounding code, before and after, to ensure he is commenting out the correct line.
>
> Thank you for your help resolving this problem.
>
> Jack Davis
>
> School of Chemistry
> University of Birmingham
>
> On 6 Feb 2013, at 16:40, Paolo Giannozzi<giannozz at democritos.it>
>   wrote:
>
>> On Feb 6, 2013, at 16:47 , Jack Davis wrote:
>>
>>> Error in routine mix_rho (1):
>>> negative dr2
>> it's a known problem: a new and supposedly better estimate of self-
>> consistency
>> error for PAW was recently introduced, but for some obscure reason,
>> occasionally
>> it makes a positive definite quantity not positive. Just comment out
>> line 603 in
>> PW/src/scf_mod.f90: http://qe-forge.org/gf/project/q-e/scmsvn/?
>> action=browse&path=%2Ftrunk%2Fespresso%2FPW%2Fsrc%
>> 2Fscf_mod.f90&sortby=file&r1=9744&r2=9743&pathrev=9744
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
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>
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