[Pw_forum] PW.X WORKS ONCE AND NEXT TIME DOESN'T.. FOR THE SAME INPUT FILE..

[Giovanni Cantele]

the shell script is not able to make mathematical operations, so if you write 
ecutrho=$ecut*8
then it just replaces $ecut with current value, whereas the input file should contain something like
ecutrho=180
(so no mathematical operations, just value!).

You must use mathematical commands, like bc :

ecutrho=`echo $ecut*8 | bc -l`

be careful with `, it is different from ‘      

Giovanni


On 15 Jul 2014, at 09:45, siddheshwar chopra <sidhusai at gmail.com> wrote:

> Dear Sir,
> Yes I too had the same doubt that ecutrho syntax must be a problem. Thanks for the help Sir.
> Actually I am using a script file to run for different "ecutrho" values.
> 
> ecutrho=$ecut*8;
> and then ecutrho=$ecutrho  inside &system
> 
> Could you tell me what wrong I am doing here?
> 
> Regards,
> 
> 
> On Tue, Jul 15, 2014 at 11:47 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> Syntax "ecutrho=8*20" is not allowed in a namelist
> 
> P.
> 
> On Tue, 2014-07-15 at 11:00 +0530, siddheshwar chopra wrote:
> > Dear Dr. Giovanni Pizzi,
> >
> > I re ran the i/p file.. i corrected the ecutrho value. But
> > unfortunately the same error persists. Please find attached the i/p,
> > o/p and crash files.
> >
> > I have tried running it from a script and also directly from terminal
> > using "mpirun -n 3 pw.x -i graphene.scf20.in" .
> >
> >
> > Regards,
> >
> >
> >
> > On Mon, Jul 14, 2014 at 9:39 PM, Giovanni Pizzi
> > <giovanni.pizzi at epfl.ch> wrote:
> >         Dear Siddheshwar,
> >         it is quite improbable that this error did not occur in your
> >         first run. You must have changed something between the two
> >         runs (and probably forgotten about it).
> >
> >         In any case, in the input file you wrote 'ecutrho=' but did
> >         not specify any value. This for sure is (one of the possible)
> >         causes of the error.
> >
> >         Best,
> >         Giovanni
> >
> >
> >
> >         On 07/14/2014 02:01 PM, siddheshwar chopra wrote:
> >
> >         > Dear Users,
> >         >
> >         > I ran the pw.x successfully using 4 processors. But again
> >         > when I am running the same i/p file, I am getting this
> >         > error:
> >         >
> >         > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         > %%%%%%%%%%%%%%%%%%
> >         >      Error in routine  read_namelists (5010):
> >         >       reading namelist system
> >         >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >         > %%%%%%%%%%%%%%%%%%%
> >         >
> >         >      stopping ...
> >         >
> >         > ===================================================================================
> >         > =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> >         > =   EXIT CODE: 1
> >         > =   CLEANING UP REMAINING PROCESSES
> >         > =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
> >         > ===================================================================================
> >         >
> >         >
> >         > Please tell me how to resolve this issue.
> >         >
> >         >
> >         > Regards,
> >         >
> >         > --
> >         > Dr. Siddheshwar chopra,
> >         > M.Sc., Ph.D (Physics)
> >         > Assistant Professor (Physics),
> >         >
> >         > Amity University, Noida, India.
> >         >
> >         >
> >         >
> >         >
> >         >
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >         --
> >         Giovanni Pizzi
> >         Post-doctoral Research Scientist
> >         EPFL STI IMX THEOS
> >         MXC 340 (Bâtiment MXC)
> >         Station 12
> >         CH-1015 Lausanne (Switzerland)
> >         Phone: +41 21 69 31124
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Dr. Siddheshwar chopra,
> > M.Sc., Ph.D (Physics)
> > Assistant Professor (Physics),
> >
> > Amity University, Noida, India.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> 
> 
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> 
> 
> 
> -- 
> Dr. Siddheshwar chopra,
> M.Sc., Ph.D (Physics)
> Assistant Professor (Physics),
> Amity University, Noida, India.
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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