problem in FIST calculations of calcite (NaNs after 1st step)

Wojtek wjg... at gmail.com
Mon Dec 1 23:10:07 CET 2014


Hi Matt,

thanks for your answer. The issue was caused by wrongly formatted psf file 
- last two indices for torsion angles were pointing to the same atoms. 
After correction calcs start running OK but after while they crash. I need 
to make more tries but it seems that there are no problems if I use default 
units. All the parameters are taken from Pavese and Parker's potential  
which I used with DL_POLY, but maybe it will be better to move them into 
default units   

cheers

Wojtek

On Tuesday, November 25, 2014 5:35:57 PM UTC+1, Matt W wrote:
>
> Hi Wojtek,
>
> not sure exactly, but:
> (i) your bend potential is ludicrously strong - think you've probably 
> misconverted units
> (ii) not sure the ordering of atoms in your torsion is what you want - or 
> if you want a pure torsion for a planar trigonal molecule... 
>
> HTH you track down the problem
>
> Matt
>
> On Wednesday, November 19, 2014 10:35:37 PM UTC, Wojtek wrote:
>>
>> Hi,
>> I'm trying to run calcite force field calculations. I've started from the 
>> simplest configuration with just one CaCO3 unit. The first energy 
>> evaluation looks OK, but in the next step I'm getting NaN. Also coordinates 
>> are NaNs.
>> Interestingly when I exclude angles and dihedrals, the simulation runs 
>> without problems. 
>> What I'm doing wrong? 
>> I'm attaching the input and output files for both cases. 
>>
>> Thanks 
>>
>
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