[Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[Ye Luo]

Hi Nicola,

I got similar files as you have.
For what I understand, the gk.hdf5 correspond to evc.h5 for the WF.
gvectors.dat serves charge-density.hdf5. The two g spaces are different.
I mean if gvectors.dat can be written similar to gk.hdf5 as a part of
charge-density.hdf5 and also make charge-density.hdf5 more readable.
I did h5ls charge-density.hdf5 and the contents are like in a machine
format. I would expect spin up/down with the coefficients dataset.

Ye


===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-29 9:30 GMT-05:00 nicola varini <nicola.varini at epfl.ch>:

> Dear Ye, thanks to contribute with your feedback.
> 1. Yes it could be done. Maybe Filippo has in mind a clear way to do this.
> Locally we started to use spack (https://github.com/LLNL/spack) to
> install software on the cluster.
> In theory, spack should be able to solve the problem of dependencies quite
> seamless.
> 2. I developed mainly with Intel, but I'll try GCC a soon as I can.
>
> On the AUSURF112 benchmark my output is:
> [nvarini at deneb2 AUSURF112]$ ls -lrtah tempdir/gk.hdf5
> -rw-r--r-- 1 nvarini scitas-ge 3.0M 29. Aug 16:19 tempdir/gk.hdf5
> [nvarini at deneb2 AUSURF112]$ ls -lrtah tempdir/ausurf.save/
> Au.pbe-nd-van.UPF    data-file.xml        K00001/
> charge-density.hdf5  gvectors.dat         K00002/
>
> Is the file gk.hdf5 what you are looking for? Is it created in your output
> directory?
>
> 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>:
>
>> 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=FrsRe
>> leaseView&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
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> --
> Nicola Varini, PhD
>
> Scientific IT and Application Support (SCITAS)
> Theory and simulation of materials (THEOS)
> CE 0 813 (Bâtiment CE)
> Station 1
> CH-1015 Lausannehttp://scitas.epfl.ch
>
> Nicola Varini
>
>
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