<div dir="ltr"><div><div><div>Hi Nicola,<br><br></div>I got similar files as you have.<br></div>For what I understand, the gk.hdf5 correspond to evc.h5 for the WF.<br>gvectors.dat serves charge-density.hdf5. The two g spaces are different.<br></div><div>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.<br></div><div>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.<br><br></div><div>Ye<br></div><div><br></div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>
Leadership Computing Facility<br>
Argonne National Laboratory</div></div></div>
<br><div class="gmail_quote">2016-08-29 9:30 GMT-05:00 nicola varini <span dir="ltr"><<a href="mailto:nicola.varini@epfl.ch" target="_blank">nicola.varini@epfl.ch</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<p>Dear Ye, thanks to contribute with your feedback. <br>
1. Yes it could be done. Maybe Filippo has in mind a clear way to
do this.<br>
Locally we started to use spack (<a href="https://github.com/LLNL/spack" target="_blank">https://github.com/LLNL/spack</a><wbr>) to
install software on the cluster.<br>
In theory, spack should be able to solve the problem of
dependencies quite seamless.<br>
2. I developed mainly with Intel, but I'll try GCC a soon as I
can.<br>
</p>
<p>On the AUSURF112 benchmark my output is:<br>
[nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/gk.hdf5 <br>
-rw-r--r-- 1 nvarini scitas-ge 3.0M 29. Aug 16:19 tempdir/gk.hdf5<br>
[nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/ausurf.save/<br>
Au.pbe-nd-van.UPF data-file.xml K00001/ <br>
charge-density.hdf5 gvectors.dat K00002/ <br>
<br>
Is the file gk.hdf5 what you are looking for? Is it created in
your output directory?</p>
<p>Nicola<br>
</p><div><div class="h5">
<p><br>
</p>
<br>
<div>On 29.08.2016 16:01, Ye Luo wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Hi Filippo,<br>
<br>
</div>
<div>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.<br>
</div>
<div><br>
</div>
I have tried the experimental HDF5 support in QE 6.0. It
is great to have hdf5 support.<br>
</div>
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.<br>
</div>
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.<br>
</div>
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.<br>
I finally got the hdf5 working well in my test runs. Viva!<br>
I have CCd Nicola who develops the hdf5 support, he can
probably investigate the issues and also answer the following
question.<br>
</div>
<div>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?<br>
<br>
</div>
Thanks to every one. It's great to have a major release of QE.<br>
<br>
Best regards,<br>
Ye<br>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div data-smartmail="gmail_signature">
<div dir="ltr">===================<br>
Ye Luo, Ph.D.<br>
Leadership Computing Facility<br>
Argonne National Laboratory</div>
</div>
</div>
<br>
<div class="gmail_quote">2016-08-28 16:51 GMT-05:00 Filippo
SPIGA <span dir="ltr"><<a href="mailto:filippo.spiga@quantum-espresso.org" target="_blank">filippo.spiga@quantum-<wbr>espresso.org</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all,<br>
<br>
the Quantum ESPRESSO Development Team is pleased to release
a beta version of Quantum ESPRESSO v6.0.<br>
<br>
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:<br>
<br>
<a href="http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219" rel="noreferrer" target="_blank">http://qeforge.qe-forge.org/gf<wbr>/project/q-e/frs/?action=FrsRe<wbr>leaseView&release_id=219</a><br>
<br>
<br>
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.<br>
<br>
We appreciate and value your feedback, PLEASE download and
try it. We look forward to hearing from you.<br>
<br>
Happy Computing<br>
<br>
--<br>
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.or<wbr>g</a><br>
<br>
<br>
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</blockquote>
</div>
<br>
</div>
</blockquote>
<br>
</div></div><span class="HOEnZb"><font color="#888888"><pre cols="72">--
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
<a href="http://scitas.epfl.ch" target="_blank">http://scitas.epfl.ch</a>
Nicola Varini</pre>
</font></span></div>
</blockquote></div><br></div>