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

Ye Luo xw111luoye at gmail.com
Mon Aug 29 16:01:40 CEST 2016

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
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.
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 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=
> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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