[Q-e-developers] [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[nicola varini]

Hi Ye, according to this page:
https://gcc.gnu.org/bugzilla/show_bug.cgi?id=53945
it seems that even the 4.8.something is not happy with that kind of syntax.
According to the GNU guys the 4.9 should fix the issue.
I'll let you know how this progress.


Nicola


On 29.08.2016 16:01, Ye Luo wrote:
> Hi Filippo,
>
> I just noticed that src/ELPA is added in my building command line even 
> though it is not included in the make.inc and I'm not using ELPA. The 
> compiler complains about the non-existing path.
>
> I have tried the experimental HDF5 support in QE 6.0. It is great to 
> have hdf5 support.
> 1, Some check could be added in the configure. Due to the mod file 
> incompatible between compilers. I noticed most machines have installed 
> hdf5 library build with GNU. When I build QE Intel compilers, the 
> compiler complains.
> 2, I tried to build QE with GNU 4.8.4. I need to uncomment "USE, 
> intrinsic :: ISO_C_binding" first but then the compiler still 
> complains about C_LOC. Unsolved.
> 3, I also tried it with GNU 5.4 and hdf5 1.8.16. The two mpio routines 
> can't be found in the library at the linking. Adding "USE h5fdmpio" in 
> hdf_qe.90 solves the issue. Maybe there is an interface change in more 
> recent hdf5.
> I finally got the hdf5 working well in my test runs. Viva!
> I have CCd Nicola who develops the hdf5 support, he can probably 
> investigate the issues and also answer the following question.
> I read the content of the h5 files. The wave function part, it has 
> been well organized in kpoints and bands. however in the charge 
> density h5, its gvectors are still in a .dat file and the content of 
> the h5 seems not human readable. Do you have plans to improve them?
>
> Thanks to every one. It's great to have a major release of QE.
>
> Best regards,
> Ye
>
> ===================
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
> 2016-08-28 16:51 GMT-05:00 Filippo SPIGA 
> <filippo.spiga at quantum-espresso.org 
> <mailto:filippo.spiga at quantum-espresso.org>>:
>
>     Dear all,
>
>     the Quantum ESPRESSO Development Team is pleased to release a beta
>     version of Quantum ESPRESSO v6.0.
>
>     We decided to disclose a beta release to collect from our user
>     community as many feedback as possible and capture as many bugs as
>     possible in advance. We will do our best to fix on time all
>     isssues before the production release. The v6.0 is planned by end
>     of September. The "6.beta" archive can be downloaded from QE-FORGE:
>
>     http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219
>     <http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219>
>
>
>     An important note: this is *not* a productionrelease so there may
>     be issues and *not* all third-party packages are supported and
>     available at this stage. After the beta period this archive will
>     be removed.
>
>     We appreciate and value your feedback, PLEASE download and try it.
>     We look forward to hearing from you.
>
>     Happy Computing
>
>     --
>     Filippo SPIGA ~ Quantum ESPRESSO Foundation ~
>     http://www.quantum-espresso.org <http://www.quantum-espresso.org>
>
>
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>

-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
CE 0 813 (Bâtiment CE)
Station 1
CH-1015 Lausanne
http://scitas.epfl.ch

Nicola Varini

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