[Pw_forum] question about small benchmark and pwgui

[Paolo Giannozzi]

Replace "nelec=760" with "tot_charge = 2"

P.

On Thu, Nov 12, 2015 at 9:03 PM, mohammed shambakey <shambakey1 at gmail.com>
wrote:

> para-speedup.sh
>
> On Thu, Nov 12, 2015 at 9:17 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> Which file exactly are you refering to?
>>
>> Paolo
>>
>> On Thu, Nov 12, 2015 at 6:52 PM, mohammed shambakey <shambakey1 at gmail.com
>> > wrote:
>>
>>> Thank you Paolo, but the file still contains "nelec" variable.
>>>
>>> Is it safe to remove it? or something else needs to be changed?
>>>
>>> Regards
>>>
>>> On Thu, Nov 12, 2015 at 10:53 AM, Paolo Giannozzi <p.giannozzi at gmail.com
>>> > wrote:
>>>
>>>>
>>>>
>>>> On Tue, Nov 10, 2015 at 3:41 PM, mohammed shambakey <
>>>> shambakey1 at gmail.com> wrote:
>>>>
>>>>>
>>>>> 1- I'm trying to run the pwscf-small-benchmark, but it gives me an
>>>>> error about namelist. So, I tried to open the generated "large-test.in"
>>>>> file in PWgui, but it gives me the following syntax error:
>>>>>
>>>>> namelist's variable "nelec" not allowed. Skipping the rest of the file
>>>>>
>>>>
>>>> The updated version of the "small" benchmarks is here:
>>>>
>>>> http://qe-forge.org/gf/download/frsrelease/43/76/pwscf-small-benchmark.tar.gz
>>>> it runs with recent versions of QE, does not contain obsolete variable
>>>> "nelec"
>>>>
>>>> Paolo
>>>> --
>>>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Mohammed
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Mohammed
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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