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

Riping Wang wang.riping.81 at gmail.com
Fri Oct 5 08:38:14 CEST 2012

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'  )
Now it works for stoping calculations by nstep.

Hope to make it corrected in next version.

WANG Riping

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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