[Pw_forum] vc-md could be stop by nstep after a slight change in code

[Paolo Giannozzi]

On Fri, 2012-10-05 at 02:38 -0400, Riping Wang wrote:

> I found the problem in the code file pw/src/vcsmd.f90.
> [...] Hope to make it corrected in next version.

it will, thank you

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

[Pw_forum] vc-md could be stop by nstep after a slight change in code

[Riping Wang]

Dear forum,

The vc-md calculation in the present espresso-5.0 is unable to stop by
setting nstep.
I found the problem in the code file pw/src/vcsmd.f90.
I modified the line '''ELSE IF ( calc == 'nm' .OR. calc == 'cm' ) THEN'''
into '''ELSE IF ( calc == 'nm' .OR. calc == 'cm' .OR. calc == 'cd'  )
THEN'''.
Now it works for stoping calculations by nstep.

Hope to make it corrected in next version.


Yours.
WANG Riping
2012.10.5


-- 
**
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.riping.81 at gmail.com
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