Re: [Discus-talk] MAXATOMS change

[Éric G. <ger...@zo...>]

Hey Jonathan,

I used to use the 4.1 release and what you are looking for is located in 
the file *config.inc*.
Here is what I have:

    /c    MAXSCAT : Maximum number of different atomtypes//
    //c *NMAX    : Maximum number of atoms*//
    //c    MAXAT_CELL : Maximum number of atoms per unit cell//
    //c//
    //    integer*4    MAXSCAT,NMAX,MAXAT_CELL//
    //c//
    //    parameter    (*NMAX       = 3500000*)//
    //    parameter    (MAXSCAT    = 25)//
    //    parameter    (MAXAT_CELL = 200)//
    //c/

Hope it helps,

                                   Éric.

On 03/09/2013 03:34 AM, David Jonathan Pryce MORRIS wrote:
> Hi,
>
> I want to change the maximum number of atoms in Discus 3.6.
>
> In the User Guide (Error -10, page 211) it says to change the variable 
> MAXATOMS in crystal.inc and then recompile. I have searched for a file 
> called crystal.inc in my installation and cannot find it.
>
> User guides for an earlier version (Discus 3.4) said that the maximum 
> number of atoms was set in a file called param.inc. I cannot find a 
> file with that name either.
>
> I have tried to change MAXATOMS by entering
> variables int,MAXATOMS,1000000
> checking the settings with show config shows that the number has not 
> changed. Neither does the number change if I restart Discus after 
> using variables in this way.
>
> Can anyone suggest a way of doing this?
>
> Thanks,
> Jonathan Morris
>
>
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Éric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

University of Chinese Academy of Sciences
College of Physical Sciences
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Beijing 100049
China

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