[Wannier] [Q-e-developers] Problem with bcasting unallocated arrays in pw2wannier (5.1)

[Giovanni Pizzi]

Thank you.

Indeed, if you are experiencing the same problem, you can either apply the patch attached to the previous email, or use the most recent SVN version of Quantum ESPRESSO, where the problem had been solved  couple of weeks ago:
http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPP%2Fsrc%2Fpw2wannier90.f90&r1=11096&r2=11097

Best,
Giovanni



On 13 Aug 2014, at 14:32, Nicola Marzari wrote:



Just fyi.

nicola


-------- Original Message --------
Subject: [Q-e-developers] Problem with bcasting unallocated arrays in pw2wannier (5.1)
Date: Wed, 13 Aug 2014 14:26:34 +0200
From: Åke Sandgren <ake.sandgren at hpc2n.umu.se<mailto:ake.sandgren at hpc2n.umu.se>>
Reply-To: General discussion list for Quantum ESPRESSO developers <q-e-developers at qe-forge.org<mailto:q-e-developers at qe-forge.org>>
To: <q-e-developers at qe-forge.org<mailto:q-e-developers at qe-forge.org>>

Hi!

PP/src/pw2wannier90.f90 is broadcasting spin_eig and spin_qaxis even
when they are not allocated. This causes crashes with at least gcc 4.6 +
Impi 4.1.3, msglen = size(msg) in mp_bcast_iv gets set to 1 in some
cases. I'm assuming this is a compiler bug, but it's still better not to
bcast them in this case.

Patch attached.

--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se<mailto:ake at hpc2n.umu.se>   Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se


--

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


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