[Pw_forum] Soft exit signal has no effect (NSCF jobs will be killed by the queuing system)

Paolo Giannozzi giannozz at democritos.it
Mon Feb 20 17:55:28 CET 2012

On Mon, 2012-02-20 at 16:21 +0000, Kiss, Ioan wrote:

> Namely, is it possible to stop the NSCF calculation in a controlled fashion
> during a band structure calculation when the code goes over a list of user
> defined points in the k-space before generating the spaghetti plot?

it should work. In non-scf calculations, routine "c_bands_nscf" is
executed. It is in PW/c_bands.f90, towards the end. Locate the lines:

     ! ... check is performed only if not interfering with phonon calc.
     IF ( lbands) THEN
#ifdef __PARA
        ! ... beware: with pools, if the number of k-points on different
        ! ... pools differs, make sure that all processors are still in
        ! ... the loop on k-points before checking for stop condition
        nkdum  = kunit * ( nkstot / kunit / npool )
        IF (ik .le. nkdum) THEN
           IF (check_stop_now())  RETURN
        IF ( check_stop_now() )  RETURN

Function check_stop_now() does what its name promises. So if you 
are performing a 'band" calculation, it should work. If you are
performing a 'nscf' calculation, you may need to comment out
the if on "lbands" 

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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