[Pw_forum] Wave function files

[Vo, Trinh (388C)]

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   

On 3/5/13 12:06 AM, "Paolo Giannozzi" <giannozz at democritos.it> wrote:

>On Mon, 2013-03-04 at 20:47 +0000, Vo, Trinh (388C) wrote:
>
>> I have a question about how wave function files are updated during one
>> iteration of scf calculation. For my current system, I see for every 6
>> min, the time stamp of all the wave function files are changed, but
>> the size of each file are the same.
>
>for each k-point, wavefunctions from previous scf iteration are read,
>diagonalized, written to file (files in parallel execution).
>The file is direct-access, so its size is fixed once all initial
>wavefunctions are written
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
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