[CP2K:4630] error : during NPT simulation

Bonakala Satyanarayana satyanaray... at gmail.com
Thu Sep 26 08:50:44 CEST 2013


Dear Teo,
             Yes, it stopped at 80th fs step.  I wanted to know, what is
the possible reason for stopping calculation at this step. For that I have
given previous plots. I did not realized those were the fluctuations. Thank
you once again for your reply.

Thank you

B.Satyanarayana, Ph. D
Molecular modeling lab
JNCASR
Bangalore


On Thu, Sep 26, 2013 at 12:01 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> The plots show only fluctuations - are you expecting to see a straight
> line?
>
> What does it mean that the job comes out ? did you ask only for 80 fs? or
> it stopped?
>
> On Sep 26, 2013, at 7:44 AM, Bonakala Satyanarayana <
> satyanaray... at gmail.com> wrote:
>
>
> On Thu, Sep 26, 2013 at 10:59 AM, Teodoro Laino <teodor... at gmail.com>wrote:
>
>> strange
>
> Dear Teo,
>    Thank you for your reply. The temperature and energy are not converging
> during NVT simulation, furthermore they are increasing. As soon as my
> simulation enters into 80fs, job is coming out without any error. I thought
> increment in energy and temperature could be the possible error.
>
>
> Thank you
>
> B.Satyanarayana, Ph. D
> Molecular modeling lab
> JNCASR
> Bangalore
>
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