<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">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">
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<div class="gmail-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_-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_-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_-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_-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_-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_-3799515598419912908moz-cite-prefix">
<br>
<br>
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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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<div><span style="background-color:transparent;font-family:Arial;font-size:10pt;font-weight:700;white-space:pre-wrap">Federico IORI</span><br>
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<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=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045" 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>
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