[Pw_forum] Wave function files

[Gabriele Sclauzero]

I don't see why the max_seconds option should not work. 
You might just need to decrease the max_seconds value by a proper amount of time, in order to be sure that the elapsed time is checked by the program before the end of the actual walltime of your batch job. This amount depends on the time needed by the code to complete one iteration within the self-consistent loop.

In order to stop the job "interactively", you have to create a $prefix.EXIT file in the directory where you started pw.x ($prefix should be replaced with the actual value of that input variable). Anyway, the program checks the presence of the file and the elapsed time at the same moment, so this does not solve the above mentioned problem (i.e., the code cannot be stop "immediately").

HTH

GS

> Dear PwSCF Users,
> 
> I am sorry that I have one more question.  Since the job I am running is
> for a very large metallic system, and I only run a scf calculation. The
> problem I have is that my job is constrained by the time limit (I use
> shared computing resource, which has 12 cores/node).  When the time is
> met, my job is killed by administrator. Since the job is killed brutally,
> the wave functions are corrupted afetr a number of restarts.  I want to
> interactively stop the job nicely before it is killed by administrator.  I
> have used the option "max-seconds" as mentioned by instruction, but it did
> not work.  Thus, I have to find a different way to stop the job without
> corrupting the wave function files.  It will be helpful very much if you
> could suggest to me what is the best way to do so or which subroutines of
> the code that I should look at to modify in order to stop the job nicely.
> 
> Thank you in advance very much,
> 
> Trinh   


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne