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Hi,<br>
I did not follow the discussion, but I can confirm that doing openmp
operation on function results with intel compiler (2013 and 2014,
afaik) results in all kind of eisenbugs.<br>
<br>
cheers<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 11/01/2014 01:14 PM, Filippo Spiga
wrote:<br>
</div>
<blockquote
cite="mid:86042A5E-077F-4568-869E-0622D48C7BAF@gmail.com"
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FYI Gabriele's email bounced back, here below his message!
<div class=""><br class="">
</div>
<div class="">F<br class="">
<div class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">Begin forwarded message:</div>
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<div style="margin-top: 0px; margin-right: 0px;
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style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif; color:rgba(0, 0, 0,
1.0);" class=""><b class="">From: </b></span><span
style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif;" class="">Gabriele
Sclauzero <<a moz-do-not-send="true"
href="mailto:gurlomail@gmail.com" class="">gurlomail@gmail.com</a>><br
class="">
</span></div>
<div style="margin-top: 0px; margin-right: 0px;
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style="font-family: -webkit-system-font, Helvetica
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1.0);" class=""><b class="">Subject: </b></span><span
style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif;" class=""><b class="">Re:
[Q-e-developers] vdw-d failing test (./check-pw.x.j)</b><br
class="">
</span></div>
<div style="margin-top: 0px; margin-right: 0px;
margin-bottom: 0px; margin-left: 0px;" class=""><span
style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif; color:rgba(0, 0, 0,
1.0);" class=""><b class="">Date: </b></span><span
style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif;" class="">October 31,
2014 at 7:13:37 PM GMT<br class="">
</span></div>
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style="font-family: -webkit-system-font, Helvetica
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1.0);" class=""><b class="">Cc: </b></span><span
style="font-family: -webkit-system-font, Helvetica
Neue, Helvetica, sans-serif;" class="">General
discussion list for Quantum ESPRESSO developers <<a
moz-do-not-send="true"
href="mailto:q-e-developers@qe-forge.org" class="">q-e-developers@qe-forge.org</a>><br
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</span></div>
<div style="margin-top: 0px; margin-right: 0px;
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1.0);" class=""><b class="">To: </b></span><span
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Neue, Helvetica, sans-serif;" class=""><a
moz-do-not-send="true"
href="mailto:spiga.filippo@gmail.com" class="">spiga.filippo@gmail.com</a><br
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<div style="word-wrap: break-word; -webkit-nbsp-mode:
space; -webkit-line-break: after-white-space;"
class="">Dear Filippo,
<div class=""><br class="">
</div>
<div class=""> Indeed, that commit was intended to
fix a problem of OpenMP parallelization in the
calculation of forces with Grimme’s dispersion
(mm_dispersion.f90 module). The problem shows up
with some Intel compilers, but it doesn’t with the
GNU ones (so, it might be a bug of the Intel
compiler, perhaps). If you look inside vdw-d.out and
you find that the output stops just before printing
out the forces, it is likely the same problem that I
have met.</div>
<div class="">The workaround consists in doing the
reduction on an auxiliary array, aux(:), instead of
doing it directly on force_london(:,:).</div>
<div class="">The latter is an array with two
dimensions, so I think this confuses the OpenMP
compilation part (for Intel, at least). Anyway, the
fix seems to do the job without sacrificing
performance. </div>
<div class=""><br class="">
</div>
<div class="">Ciao,</div>
<div class=""><br class="">
</div>
<div class="">Gabriele</div>
</div>
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<div
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Mr. Filippo
SPIGA, M.Sc.</div>
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skype:
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<br class="">
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