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

[Paolo Giannozzi]

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, fax +39-0432-558222
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