[Pw_forum] Example21 Problem

[Amos Leffler]

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.
                                                                      
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> 
>
>