<div dir="ltr">Hi all. Just to close this topic. I found the apparent bottleneck.<div><br></div><div>I had a too large value for charge density mixing (mixing_beta). I reduced from 0.5 to 0,05 and now it seems to work, slowly but properly.</div><div><br></div><div>Thanks again!</div><div>FF</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 4, 2019 at 10:52 AM IORI, Federico <<a href="mailto:federico.iori@airliquide.com">federico.iori@airliquide.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div bgcolor="#FFFFFF"><p><font size="-1"><br><br><br></font></p></div></blockquote><div><br></div><div>Sorry..shame on me!</div><div><br></div><div>Here it is</div><div><br></div><div>Intel(R) MPI Library for Linux* OS, Version 2018 Update 3 Build 20180411 (id: 18329) <br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div bgcolor="#FFFFFF"><p><font size="-1">
</font></p>
<p><font size="-1"> that should print out the name and the version
of the MPI library you are using. <br>
</font></p>
<p><font size="-1">Pietro<br>
</font></p>
<p><font size="-1"></font><br>
</p>
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867moz-cite-prefix">On 04/03/19 10:12, IORI, Federico
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="ltr"><br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Mar 4, 2019 at 9:30
AM Pietro Davide Delugas <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">Hi
Federico<br>
<br>
have you been working with 6.3 stable version or with
the develop version(s) ? <br>
</div>
</div>
</blockquote>
<div><br>
</div>
<div>6.3 stable version always</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
does the error occur with this system or also with other
systems ?
</div>
</div>
</blockquote>
<div><br>
</div>
<div>For the moment it occurs with the same system CuFeO2 but
in different geometry : periodic supercell ans slabs </div>
<div><br>
</div>
<div>For the "simple" bulk system I do not get any error. The
problems starts when I increase the size of my system. But
this error does not come from memory problem, does it ?</div>
<div><br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
<br>
what MPI library are you using ? <br>
</div>
</div>
</blockquote>
<div><br>
</div>
<div>INTEL MPIRUN that comes along with the MKL and INTEL
compiler release 2018$</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
have you tried to compile using the ELPA library ? <br>
</div>
</div>
</blockquote>
<div><br>
</div>
<div>Nope. </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
<br>
sorry for replying with more questions and no answer <br>
</div>
</div>
</blockquote>
<div><br>
</div>
<div>Don't worry. I really appreciate the effort.</div>
<div><br>
</div>
<div>Other doubt: could I come from the PS Libray pseudo ?</div>
<div>At the beginning I was using the PS libs pseudo compiled
by me. Then I switch to the same ones but uploaded on the QE
website.</div>
<div><br>
</div>
<div><br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
Pietro <br>
</div>
</div>
</blockquote>
<div><br>
</div>
<div><br>
</div>
<div>Thanks again! </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
<div class="gmail-m_-179774682582023273gmail-m_4389308419869124867gmail-m_-3799515598419912908moz-cite-prefix">
<br>
<br>
<br>
On 03/01/2019 04:58 PM, IORI, Federico wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Hi everybody.
<div>I am working with QE 6.3 and from today also
testing QE 6.4 on a CuFeO2 supercell (4x4x1, large
system)</div>
<div>Recently (since some weeks) I found randomly but
very often this error poping up after the 1st - 2nd
scf iterations after the initialization of the wfc.</div>
<div><br>
</div>
<div><font face="monospace, monospace">forrtl: severe
(71): integer divide by zero<br>
Image PC
Routine Line Source<br>
pw.x 0000000000CFE59E
Unknown Unknown Unknown<br>
libpthread-2.22.s 00007FFFEFCA5C10
Unknown Unknown Unknown<br>
libmkl_scalapack_ 00007FFFF790512D
pzhbrdb_ Unknown Unknown<br>
libmkl_scalapack_ 00007FFFF781765C
pzherdb_ Unknown Unknown<br>
libmkl_scalapack_ 00007FFFF77842B9
mkl_pzheevd0_ Unknown Unknown<br>
libmkl_scalapack_ 00007FFFF7782984
mkl_pzheevdm_ Unknown Unknown<br>
libmkl_scalapack_ 00007FFFF778191C
pzheevd_ Unknown Unknown<br>
pw.x 0000000000B8E667
zhpev_module_mp_p 1566 zhpev_drv.f90<br>
pw.x 0000000000B59CD3
pcdiaghg_ 339 cdiaghg.f90<br>
pw.x 0000000000A8B37A
pcegterg_ 957 cegterg.f90<br>
pw.x 0000000000659331
diag_bands_ 497 c_bands.f90<br>
pw.x 00000000006569FB
c_bands_ 101 c_bands.f90<br>
pw.x 000000000040CAF1
electrons_scf_ 566 electrons.f90<br>
pw.x 0000000000409C04
electrons_ 152 electrons.f90<br>
pw.x 00000000005765BA
run_pwscf_ 133 run_pwscf.f90<br>
pw.x 00000000004077B5
MAIN__ 98 pwscf.f90<br>
pw.x 000000000040761E
Unknown Unknown Unknown<br>
<a href="http://libc-2.22.so/" target="_blank">libc-2.22.so</a>
00007FFFEF613725 __libc_start_main Unknown
Unknown<br>
pw.x 0000000000407529
Unknown Unknown Unknown </font><br>
</div>
<div><br>
</div>
<div>Both QE versions are compiled with INTEL 2018 on
a Xeon Gold 6128 based cluster linking MKL libraries</div>
<div>The error is reproduced on all the different
nodes of the cluster.</div>
<div><br>
</div>
<div>I check that the zhpev_drv.f90 routine, where the
error seems to come from, is in the<font face="monospace, monospace"> LAXlib</font> part,
but I don't have still any idea about the why and
the how.</div>
<div>I am not convinced it is related to memory
problem.</div>
<div><br>
</div>
<div>Is there anyone who can give me some hints?</div>
<div><br>
</div>
<div>In attachment the <a href="http://pw.in" target="_blank">pw.in</a>
and pw.out for sake of completeness.</div>
<div><br>
</div>
<div>Thanks so much.</div>
<div>Federico</div>
<div>
<div><br>
</div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-179774682582023273gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="background-color:transparent;font-family:Arial;font-size:10pt;font-weight:700;white-space:pre-wrap">Federico IORI</span><br></div><div><span><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10pt;font-family:Arial;background-color:transparent;font-style:italic;vertical-align:baseline;white-space:pre-wrap">Computational material scientist</span></p><p style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent;color:rgb(61,133,198);font-family:Arial;font-size:11pt;font-style:italic;font-weight:700;white-space:pre-wrap">Paris-Saclay Research Center</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><a href="https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.8px;white-space:normal" target="_blank">1 chemin de la Porte des Loges</a><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Les Loges en Josas – 78354 Jouy en Josas cedex</span><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Mail</span><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">: <a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a></span><br></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap">Phone: +33 7 621 605 15</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><img src="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr" width="165" height="40" style="border: none;"></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><br></p></span></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="background-color:transparent;font-family:Arial;font-size:10pt;font-weight:700;white-space:pre-wrap">Federico IORI</span><br></div><div><span><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10pt;font-family:Arial;background-color:transparent;font-style:italic;vertical-align:baseline;white-space:pre-wrap">Computational material scientist</span></p><p style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent;color:rgb(61,133,198);font-family:Arial;font-size:11pt;font-style:italic;font-weight:700;white-space:pre-wrap">Paris-Saclay Research Center</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><a href="https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045" style="color:rgb(17,85,204);font-family:arial,sans-serif;font-size:12.8px;white-space:normal" target="_blank">1 chemin de la Porte des Loges</a><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Les Loges en Josas – 78354 Jouy en Josas cedex</span><br style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal"><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">Mail</span><span style="font-family:arial,sans-serif;font-size:12.8px;white-space:normal">: <a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a></span><br></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap">Phone: +33 7 621 605 15</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:9pt;font-family:Arial;background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><img src="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr" width="165" height="40" style="border: none;"></span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><br></p></span></div></div></div></div></div></div></div></div></div></div></div></div></div>