[Pw_forum] Wave function files

[Vo, Trinh (388C)]

Dear Gabriele,

Thank you very much.  I'll try what you suggest.

Trinh

On 3/12/13 5:48 AM, "Gabriele Sclauzero" <gabriele.sclauzero at epfl.ch>
wrote:

>
>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
>
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