The ABINIT Users Mailing List ( CLOSED )

[Steven Homolya <steven.homolya@spme.monash.edu.au>]

Chun Li wrote:
> When I perform cell optimization calculations, generally, the procedure
> cannot complete within the task limit time. So I must re-submit the
> task. However, the problem is how to make the calculation resume from
> the result of the former task? Is there any key variable relative to
> this function? Or must I find the final xred from the log file and copy
> it for the new task?

Yes, there are things you can do to stop and then continue a calculation 
  from more or less where it lef off, but it may be a bit of a hassle, 
especially when you're running the parallel version of the code. You'll 
have to work out how much you can do within the alotted time, read the 
appropriate variable descriptions to find out how to stop the 
calculation, how to save what needs saving and how to read what needs 
re-reading during a restart.

Exactly how it's done will depend on what you're trying to do. GS with 
fixed geometry? GS with structure optimisation? Response functions? ...

It might be much easier & quicker to ask your system's administrator 
nicely to let you run your Abinit calculations for as long as you need.

Cheers,

Steve