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

[Filippo Spiga]

FYI Gabriele's email bounced back, here below his message!

F

> Begin forwarded message:
> 
> From: Gabriele Sclauzero <gurlomail at gmail.com>
> Subject: Re: [Q-e-developers] vdw-d failing test (./check-pw.x.j)
> Date: October 31, 2014 at 7:13:37 PM GMT
> Cc: General discussion list for Quantum ESPRESSO developers <q-e-developers at qe-forge.org>
> To: spiga.filippo at gmail.com
> 
> Dear Filippo,
> 
>     Indeed, that commit was intended to fix a problem of OpenMP parallelization in the calculation of forces with Grimme’s dispersion (mm_dispersion.f90 module). The problem shows up with some Intel compilers, but it doesn’t with the GNU ones (so, it might be a bug of the Intel compiler, perhaps). If you look inside vdw-d.out and you find that the output stops just before printing out the forces, it is likely the same problem that I have met.
> The workaround consists in doing the reduction on an auxiliary array, aux(:), instead of doing it directly on force_london(:,:).
> The latter is an array with two dimensions, so I think this confuses the OpenMP compilation part (for Intel, at least). Anyway, the fix seems to do the job without sacrificing performance. 
> 
> Ciao,
> 
> Gabriele

--
Mr. Filippo SPIGA, M.Sc.
http://filippospiga.info ~ skype: filippo.spiga

«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert

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