[DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Mon Feb 2 18:38:41 CET 2015
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Dear Xiaobao Zhang,
one observation, the
EwaldParameter = 0.0
setting is potentially a problem, you might want to consider using
around 0.1 to 0.2 as a value. I don't think its anything connected
with the behavior you are reporting however.
Regards
Ben
On 02/02/15 14:33, Bálint Aradi wrote:
> Dear Xiaobao Zhang,
>
>> I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some
>> troubles below,
>>
>> When I set different steps and MDrestartFrequency (other
>> parameters do not change), there are different trajectory and
>> different energies.
>>
>> The difference is more and more big with the MD iter increasing.
>> Thus the final trajectory vary widely. I am very confused,
>> please help me.
>>
>> For example,
>
> I see. Could you do me a favour and try the same system with the
> same settings with the serial code? It would help me a lot to know,
> whether I just messed up something during the parallelization (that
> branch is still experimental) or it is something which is also in
> the official stable serial release.
>
> Best regards,
>
> Bálint
>
>
>
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>
- --
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
2013/4 THE Awards Entrepreneurial University of the Year
2012/13 THE Awards UK University of the Year
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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