[Pw_forum] Disparities between HPC's

[Ali Kachmar]

Thanks Paulo. Could you please Jack send the input file? 

Ali

On 2013-02-16, at 6:51 PM, Paolo Giannozzi <giannozz at democritos.it> wrote:

> I don't think it is relevant: it is just the printout that has
> been meanwhile corrected
> 
> P.
> On Feb 16, 2013, at 18:37 , Ali KACHMAR wrote:
> 
>> Dear Jack,
>> 
>> From the DIF file you sent I've spot those lines:
>> 
>> 54c55
>> <      celldm(1)=   0.000000  celldm(2)=   0.000000  celldm(3)=    
>> 0.000000
>> ---
>>>    celldm(1)=  40.000000  celldm(2)=   0.000000  celldm(3)=    
>> 0.000000
>> 89,90d89
>> <
>> 
>> 
>> Best,
>> Ali
>> 
>>> From: giannozz at democritos.it
>>> Date: Sat, 16 Feb 2013 15:24:53 +0100
>>> To: pw_forum at pwscf.org
>>> Subject: Re: [Pw_forum] Disparities between HPC's
>>> 
>>> 
>>> On Feb 15, 2013, at 13:55 , Jack Davis wrote:
>>> 
>>>> Please find the extra files attached. The only difference
>>>> is the number of cores each calculation was run with.
>>> 
>>> no: the code version is also different. Since the default
>>> initialization has recently changed, starting wave-functions
>>> are also different. Anyway: apparently there is no significant
>>> difference between the two calculations. So my conclusion
>>> is that it is one of those unfortunate cases in which the
>>> self-consistent procedure is unstable and can easily go
>>> awry for no clear reason. It doesn't seem a problem of
>>> a specific machine.
>>> 
>>> 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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> ---
> 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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