[Pw_forum] Old problem with cppp.x

[Negar Ashari Astani]

Problem solved!
My mistake!
I was using the same parallel running script that I use for cp.x to run
cppp.x! Just don't run it with mpirun!!!!!
It's serial!

Thanks a lot,
Negar

On Mon, Jul 9, 2012 at 6:01 PM, Negar Ashari Astani
<negarastani at gmail.com>wrote:

> Dear Gabriele,
>
> Thanks for your reply, I should have been more thoughtful about the
> quotations!
> I'll put my actual input here:
>
> &INPUTPP
> !  prefix = 'Anatase',
>   fileout ='out',
>    output = 'xsf',
>    outdir = '/scratch/negar/espresso/out/',
>    lcharge=.TRUE.,
>    lforces=.TRUE.,
>    ldynamics =.False.,
>    lpdb=.TRUE.,
>    lrotation = .False.,
> !   ns1, ns2, ns3,
> !   np1, np2, np3,
> !   nframes=50,
>    ndr=50,
> !   ndw=91,
>    atomic_number(1)=22
>    atomic_number(2)=8,
> !   charge_density= 'full',
>    state= 'KS_1',
>    lbinary=.TRUE.
> /
>
> I'm still getting the same error! and what surprises me is that I have set
> the ndr value equal to 50 in both my cp.in and cppp.in and the program is
> still looking for cp_51.save! which doesn't exist! (Even if I change the
> folder name to 50 manually, that wouldn't change anything!)
>
> Many thanks,
> Nash
>
>
>
>
> On Mon, Jul 9, 2012 at 2:18 PM, Negar Ashari Astani <negarastani at gmail.com
> > wrote:
>
>>
>> Hello everyone,
>>
>> I'm confronting a probably stupid problem with cppp.x! I saw this problem
>> being reported two times in the forum:
>>
>> http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html
>>
>> http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html
>>
>> Having read those, I'm still getting the following error:
>>
>> Cannot open file ....espresso/out/cp_51.save/data-file.xml
>>
>> I checked the corresponding address, and the files are there!
>> and I also renamed the save directory and files to match the default
>> cp_51 and .....
>>
>>
>> This is my input file for cppp.x:
>>
>>
>> &INPUTPP
>> !  prefix=Anatase,
>>    fileout=out,
>>    output=xsf,
>>    outdir=..mypath../espresso/out,
>>    wfcdir=..mypath../espresso/out,
>>    lcharge=.TRUE.,
>>    lforces=.TRUE.,
>>    ldynamics=.TRUE.,
>>    lpdb=.TRUE.,
>>    lrotation,
>>    ns1, ns2, ns3,
>>    np1, np2, np3,
>>    nframes=50,
>> !   ndr=90,
>> !   ndw=91,
>>    atomic_number(1) 22
>>    atomic_number(2) 8,
>>    charge_density,
>>    state= KS_1,
>>    lbinary=.TRUE.
>> /
>>
>> Although I'm using Q.Espresso.5, I tried to replace fpmdpp.f90 with the
>> file provided by Paolo in the second link!
>> That didn't work either!
>>
>> Many thanks,
>> Nash
>>
>>
>>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120710/4709a059/attachment.html>