From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed May 02 2007 - 20:15:32 CDT
Hi Ugur,
as is the usual answer, the #1 suspect is two atoms directly on top of
each other in your starting structure... you may want to look for this.
Peter
Ugur Akgun wrote:
> Dear All;
> I have seen that some people have had this problem before and posted
> to the mailing list. but I could not see any answers.
> During minimization I had the following message, and it keeps going
> forever... what is wrong? any ideas from experienced users?
>
> thanks a lot
>
>
>
> .
> .
> .
> Info: Finished startup with 269387 kB of memory in use.
> ETITLE: TS BOND ANGLE DIHED
> IMPRP ELECT VDW BOUNDARY M
> ISC KINETIC TOTAL TEMP
> TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE
> VOLUME PRESSAVG GPRESSAVG
>
> ENERGY: 0 40366.2539 50005.7457 17135.3329
> 321.7451 -336522.0145 99999999.9999 0.0000 0.0
> 000 0.0000 99999999.9999 0.0000 99999999.9999
> 99999999.9999 0.0000 99999999.9999 99999999.9999 1
> 397088.0000 99999999.9999 99999999.9999
>
> INITIAL STEP: 1e-06
> GRADIENT TOLERANCE: nan
> BRACKET: 0 0 nan nan nan
> RESTARTING CONJUGATE GRADIENT ALGORITHM
> INITIAL STEP: 2.5e-07
> GRADIENT TOLERANCE: nan
> .
> .
> .
>
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