[Pw_forum] Example21 Problem
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Fri Jun 29 22:32:04 CEST 2007
Hi Axel,
--- Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
wrote:
> 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.
Yes, of course, the message obviously comes from a
compiled used. The only thing I didn't understand
looking at the message whch compiler was used. Now
thanks you I am aware it was g95.
> i don't think that there is much use to that,
> unless you have a lot of experience in debugging...
I would add plenty of time, too.
Very bests,
Eyvaz.
>
> 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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> EI>
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>
> --
>
=======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
> http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University
> of Pennsylvania
> Department of Chemistry, 231 S.34th Street,
> Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233,
> office-tel: 1-215-898-5425
>
=======================================================================
> If you make something idiot-proof, the universe
> creates a better idiot.
>
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=== message truncated ===
-------------------------------------------------------------------
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
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