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

nicola varini nicola.varini at epfl.ch
Mon Aug 29 16:30:18 CEST 2016

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?


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

Nicola Varini

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