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