[Pw_forum] Example21 Problem

[Axel Kohlmeyer]

On Fri, 29 Jun 2007, Amos Leffler wrote:


amos,

how much memory do you have on the machine that you are running on?
how large are your ulimit settings?

the 32 water example requires about 1.2GB address space and 
about 400MB physical memory to run. for the larger systems
accordingly more. 

when a job stops complaining about not being able to allocate
memory, it is likely that you either do not have enough memory
or address space available, or that your account settings 
prohibit that.

cheers,
   axel.

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

-- 
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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
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