<div dir="ltr"><div><div>Thanks. I don't know what kind of compiler checking is doing in the configure step.<br></div>Maybe a check can be added to prevent users using old compilers in this case.<br></div>Ye<br></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">2016-08-30 3:56 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>Hi Ye, according to this page:<br>
<a href="https://gcc.gnu.org/bugzilla/show_bug.cgi?id=53945" target="_blank">https://gcc.gnu.org/bugzilla/<wbr>show_bug.cgi?id=53945</a><br>
it seems that even the 4.8.something is not happy with that kind
of syntax.<br>
According to the GNU guys the 4.9 should fix the issue.<br>
I'll let you know how this progress.</p><span class="">
<p><br>
</p>
<p>Nicola<br>
</p>
<br>
<div>On 29.08.2016 16:01, Ye Luo wrote:<br>
</div>
</span><div><div class="h5"><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=""><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>
</span></div>
</blockquote></div><br></div>