[Q-e-developers] vdw-d failing test (./check-pw.x.j)

[Gabriele Sclauzero]

Il giorno 03 Nov 2014, alle ore 08:42, Paolo Giannozzi <paolo.giannozzi at uniud.it> ha scritto:

> On Sat, 2014-11-01 at 22:36 +0100, Lorenzo Paulatto wrote:
> 
>> I did not follow the discussion
> 
> nor did I, so can somebody please make a summary:
> - was the error already present in v. 5.1, or is it new?

The problem is already present in v5.1 and it was identified about 3 months ago

> - has the place where the error occurs been found?

Yes, it comes from the OpenMP reduction of the multidimensional array force_london( ipol , ata ) at line 519 of Modules/mm_dispersion.f90 . It just shows up with Intel compilers, apparently, so it might be due to miscompilation of the code.

> - if so, is there a workaround?

Yes, it was fixed by commit 11078 by introducing an auxiliary variable in order to avoid the OpenMP reduction on that array.


Best regards


Gabriele

> 
> Paolo


§ Gabriele Sclauzero, EPFL SB ITP CSEA
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