[Wien] ‘mixer’ crashes when forces too large

[Elias Assmann]

A quick follow-up on my last e-mail.

On 05/24/2013 01:12 PM, Elias Assmann wrote:
> Upon investigation, I found that the cause of the crash was a line
>
>     :FSU033:  33.ATOM 120503.840520617-118793.163618910  -4395.235042983
>   19749.475095455
>
> in the ‘scf’ file, which it had tried to read as [scfana.f:365]
>
>     READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4)

>   * change scfana.f to formatted input,
>
>   * change whatever writes this line to list-directed output, or even
>
>   * emit an error when the forces are so large (?)

As I said, I changed the ‘scf’ file (essentially the second option 
above), then ‘x mixer’ ran through.  However, the problem reappeared in 
the next iteration.

	Elias