The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Dear Sergey,

One of another choices may be "cpus, cpum, cpuh" :
http://www.abinit.org/ABINIT/Infos_v4.3/vargs.html#cpu
(an example of "cpus" can be found in ~ABINIT/Test_v1/t98.in,
 by typing "grep cpu Test*/*.in")

As mentioned in the help (the above URL),
it will take some time to save the WFK file, 
so cpuh should not be set close to 24.0 ! 
(you can estimate the time for this from your experience
 on your machine ...)

Then you rename the *o_WFK file as *i_WFK,
then restart your job with 
http://www.abinit.org/ABINIT/Infos_v4.3/varfil.html#irdwfk
http://www.abinit.org/ABINIT/Infos_v4.3/varrlx.html#restartxf

It will be a good idea to prepare a shell script 
 "to run abinis, then mv *o_WFK *i_WFK"  
for job submission (esp. while you are not at your terminal).

Good continuation,
Masayoshi

On Fri, 29 Oct 2004 10:53:14 +0400 (MSD)
"Sergey Lisenkov" <proffess@yandex.ru> wrote:

> Dear Abinit users and authors,
> 
>  
> I am perfoming geometry relazation of the structure consisting 60 atoms in 
> unit cell. For such task I need a lot of time for calculations, but it is 
> impossible by our queue system (24 hours for single run). SO, I need to 
> restart my calculations. But how to use information saved during 
> calculations which did not finished properly? I have files prefix_TIMx_DEN 
> but keyword "getden" works only in multi-dataset mode, it is not my choice. 
> As I understand properly, I could only restart with wavefunctions saved on 
> prevous step. I have seen also that if my calculations were finished and I 
> have prefix_WFK file I can restart using this file. But this file is 
> written only in end of total run. Is it possible to save intermediated _WFK 
> file during each "ntime" step? Or there are another choices?
> 
>  Thank you very much,
>    Best wishes,
>      Sergey