[CP2K:4628] error : during NPT simulation

[Bonakala Satyanarayana]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130926/6ff2eacb/attachment.htm>