[Pw_forum] Example21 Problem

[Amos Leffler]

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>
>> >
>> >
>>
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>>
>
>

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