[Pw_forum] Jobs can't finish with the tag of vdw_corr

[Paolo Giannozzi]

On Mon, 2014-09-01 at 10:05 +0200, Giovanni La Penna wrote:

> I have the same problem running PW relax calculations with:
> 
> vdw_corr='grimme-d2'
> 
> I noticed the core dump when writing the
> forces at scf convergence.

This problem, if related to case vdw_corr='grimme-d2' with OpenMP,
might have been fixed one month ago in the svn version. See rev.11078:

http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%
2F&view=rev&revision=11078

P.

> No errors if no convergence is achieved (electron_maxstep=1).
> Then I found that removing
> 
> tprnfor=.true.
> 
> the scf calculation ends normally. But tprnfor
> is true by default for relax calculations.
> It seems a problem related with vdw forces.
> 
> Version: espresso-5.1
> Architecture: Intel core-i7
> OS: Linux Ubuntu 14.04
> Compiler: Intel Ifort 14.0.3 20140422
> 
>            Giovanni La Penna (CNR, Italy)
> 
> On Fri, 29 Aug 2014, Paolo Giannozzi wrote:
> 
> > On Thu, 2014-08-21 at 17:03 +0800, ??? wrote:
> >
> >> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >
> > http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.2
> >
> > You haven't provided any evidence that the problem is related to the
> > "vdw_corr" tag, by the way.
> >
> > P.
> > -- 
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
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