[Pw_forum] Example21 Problem

[Axel Kohlmeyer]

On Fri, 29 Jun 2007, Eyvaz Isaev wrote:

EI> Hi,
EI> 
EI> Inspecting your output file have shown that you have
EI> memory allocation problem with all 32, 64, 128 and 256
EI> atoms calculations (that is why just a few seconds),
EI> and others were skipped as it was expected.
EI> 
EI> There is an advice to compile the program using with a
EI> keyword -ftrace=frame or -ftrace=full, though I do not
EI> know how it is useful, and presumably, compiler

eyvaz,

this is not an output from the run_example script, but
the default error message, that g95 compiled executables
spit out in case of crashes. g95 can be quite quirky at times.
i don't think that there is much use to that, unless you
have a lot of experience in debugging...

cheers,
  axel.

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