[CP2K-user] [CP2K:14434] Conserved quantity changed in AIMD when do restart

[Lucas Lodeiro]

Hello Yang,
It seems you are running MD in NVT or NPT ensembles, typically when you
restart an AIMD the conserved quantity does not change, but maybe you are
restarting the thermostat or the barostat, or maybe you define the energy
of them by hand in the input... but without more information is difficult.

Regards
Lucas Lodeiro

El sáb, 26 dic 2020 a las 4:24, jt... at gmail.com (<jtyan... at gmail.com>)
escribió:

> Hi cp2k groups,
>
> In *.ener file, I found the conserved quantity changed in AIMD
> from -5250.647211377 to -5250.077282796 when restart, and before restart,
> it's value fluctuated around  -5250.647*. Could anyone tell me if it's
> normal or I did something wrong?
>
> I made the restart in a way changing the *.restart directly as my new
> input, does it matter to my conserved quantity change?
>
> Best regards,
> J.T Yang
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/83e2a690-48ee-4860-a6da-0bb9721d64a1n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/83e2a690-48ee-4860-a6da-0bb9721d64a1n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201226/8c621eb6/attachment.htm>