[Pw_forum] Qe-6.1 giving different energy values on different PCs

[Rajesh]

Dear Prof Giannozzi

Oh. I think my gui software set it unknown to me.
Thanks
Rajesh

On Mon, Jul 31, 2017 at 1:12 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> You set it, and don't know how to unset it? See variable "max_seconds".
>
> On Mon, Jul 31, 2017 at 9:31 AM, Rajesh <creativeidleminds at gmail.com>
> wrote:
>
>> Dear Prof Giannozzi
>>
>> How can I change the maximum allowed time so that my simulations do not
>> face this issue?
>>
>> Thanks
>> Rajesh
>>
>> On Mon, Jul 31, 2017 at 12:57 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> You sent two different runs: the starting configuration for the job
>>> running on 70 CPUs was closer to convergence than the one on 24 CPUs. Of
>>> course the former performs more iterations than the latter in the same
>>> maximum allowed time.
>>>
>>> You shouldn't use 'cg' diagonalization unless you have a specific reason
>>> to.
>>>
>>> Paolo
>>>
>>> On Sun, Jul 30, 2017 at 7:05 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>>> wrote:
>>>
>>>> On Sun, Jul 30, 2017 at 7:02 PM, Rajesh <creativeidleminds at gmail.com>
>>>> wrote:
>>>>
>>>> Why this is happening? Is it some memory shortage?
>>>>>
>>>>
>>>> didn't you read (or didn't you understand) this?
>>>>
>>>>
>>>>> if you want to have a meaningful answer you need to provide some
>>>>>> useful information. At the very least, the full output in all the different
>>>>>> cases.
>>>>>>
>>>>>
>>>> --
>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>>> <+39%200432%20558222>
>>>>
>>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
>>> _______________________________________________
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>>
>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> _______________________________________________
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> Pw_forum at pwscf.org
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>
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