[Pw_forum] Example21 Problem

[Eyvaz Isaev]

Hi,

Inspecting your output file have shown that you have
memory allocation problem with all 32, 64, 128 and 256
atoms calculations (that is why just a few seconds),
and others were skipped as it was expected.

There is an advice to compile the program using with a
keyword -ftrace=frame or -ftrace=full, though I do not
know how it is useful, and presumably, compiler
dependent. At least, you can try recompile the code
using these keywords. 

Bests,
Eyvaz.

--- Amos Leffler <amos at errno.com> wrote:

> Dear Forum,
>        Attached is the result of the following input
> in example 21:
>                    ./run_example 256
> It calculates values for all sizes up to 256 and
> skips the remainder.  
> However, I am puzzled that the calculations take
> very little time 
> certainly less than a minute for each one.  The
> "README" note says it 
> takes a long time and should include more than what
> is shown.  There may 
> be more to this than I understand.
>                                                     
>                  
> Amos Leffler
> Axel Kohlmeyer wrote:
> > On 6/27/07, Amos Leffler <amos at errno.com> wrote:
> >> Dear Forum,
> >>        I found later after sending this note that
> the program ran (in
> >> background) but did the calculation for all of
> the numbers of water
> >> molecules.  The original input did have as the
> last entry a number (64)
> >> so there still is a problem.
> >
> > i disagree. please explain first the existence of
> the -ftrace=full
> > which is obviously causing the problems you see.
> omit it and
> > the script will run fine.
> >
> > axel.
> >
> >>
> >> Amos Leffler
> >>
> >> Axel Kohlmeyer wrote:
> >> > On Tue, 26 Jun 2007, Amos Leffler wrote:
> >> >
> >> > AL> Dear Forum,
> >> > AL>          Attached  are the details of a
> problem I ran into 
> >> trying to
> >> > AL> execute  example21.  I am using SuSE  Linux
> 10.2 which has 
> >> worked well
> >> > AL> up to this point so I think the problem is
> in the  run_example 
> >> file.
> >> >
> >> > well, i would say the problem is in your using
> of -ftrace=full. why?
> >> > example21 is special and requires as an
> argument the maximum number
> >> > of water molecules that you want to run
> (32-512). if you provide
> >> >
> >> > the error message stems from the numerical
> compares of the first
> >> > argument of the script, $1, with the
> corresponding number of waters.
> >> > the way it is done, allows to have a default
> value of '0' (i.e.
> >> > don't run any of those tests). your
> -ftrace=full argument expands
> >> > to a non-numerical value, hence the error
> messages. in all other
> >> > scripts it will be ignored, anyways.
> >> >
> >> > cheers,
> >> >    axel.
> >> >
> >> >
> >> > AL>
> >> > AL>    Amos Leffler
> >> > AL>
> >> > AL>     Walnut Creek, CA.
> >> > AL>
> >> > AL>        unaffiliated
> >> > AL>
> >> > AL>
> >> >
> >> >
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >
> >
> 
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


      ____________________________________________________________________________________
Fussy? Opinionated? Impossible to please? Perfect.  Join Yahoo!'s user panel and lay it on us. http://surveylink.yahoo.com/gmrs/yahoo_panel_invite.asp?a=7