[CP2K:4629] error : during NPT simulation

Teodoro Laino teodor... at gmail.com
Thu Sep 26 08:31:46 CEST 2013


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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