How to continue restarting twice or more?

[Zhigang]

Hi, Laino,
   Thanks for the response.
   So I think I've got the logic: the problem is the complete deletion
of SUBSYS section, and actually, a blank section with only &SUBSYS/
&END would generate coordinates and velocities in the restart file.
   I've not noticed this last time, since I intuitively think the
SUBSYS section would be redundant if I define these to be retrieved
from the file defined in EXT_RESTART.
   By the way, I think more words on this issue added in the manual or
relevant documents (such as tutorialCp2k.html) would be helpful for
the beginners of CP2K.

Zhigang


On 3月28日, 上午12时24分, Laino Teodoro <teodor... at gmail.com> wrote:
> Hallo,
>
> Who told you to delete the SUBSYS section?
> Did you find this written somewhere?
>
> Teo.
>
> On 27 Mar 2010, at 21:32, Zhigang wrote:
>
>
>
> > Hi, everyone, I don't know if anyone has met with the same problem
> > since I got no relevant information when I have a rough search on the
> > previous messages. Here is the problem:
>
> > (1) Firstly I carried out an entirely new run, and got the file
> > run1.restart;
>
> > (2) then I modified the input file with the following lines (and
> > deleted the FORCE_EVAL%SUBSYS section):
> >            &EXT_RESTART
> >                 RESTART_FILE_NAME run1.restart
> >                 RESTART_POS
> >                 RESTART_VEL
> >                 RESTART_CELL
> >                 RESTART_COUNTERS FALSE
> >                 RESTART_AVERAGES FALSE
> >                 RESTART_KG_THERMOSTAT FALSE
> >                 RESTART_THERMOSTAT FALSE
> >            &END EXT_RESTART
> > After the this run, I got the run2.restart;
>
> > (3) And I continued to carry out the third run with run2.restart, but
> > failed because coordinates and velocities are missing in run2.restart.
>
> > Is there any additional switch to turn on the coordinates and
> > velocities writing in restart file when I restart from the previous
> > run? Or is this a minor flaw for CP2K with unexpected operations?
>
> > Thanks in advance!
>
> > --  
> > You received this message because you are subscribed to the Google  
> > Groups "cp2k" group.
> > To post to this group, send email to cp... at googlegroups.com.
> > To unsubscribe from this group, send email to cp2k
> > +unsub... at googlegroups.com.
> > For more options, visit this group athttp://groups.google.com/
> > group/cp2k?hl=en.- 隐藏被引用文字 -
>
> - 显示引用的文字 -