<div dir="ltr">Hi,<div><br></div><div>Indeed. It&#39;s probably just an arbitrary tolerance that is not quite generous enough to accommodate changes in arithmetic order. Thanks for the vigilance!</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Apr 12, 2017 at 8:09 AM Erik Lindahl &lt;<a href="mailto:erik.lindahl@gmail.com">erik.lindahl@gmail.com</a>&gt; wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="auto" class="gmail_msg"><div class="gmail_msg">Hi Pascal,</div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg"><br class="gmail_msg"></div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg">Create a redmine entry with the full output of that test; that way we can usually fix it faster even if we can&#39;t find the right compiler/OS combo to reproduce it.</div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg"><br class="gmail_msg"></div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg">Cheers,</div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg"><br class="gmail_msg"></div><div id="m_-7386231135590227381AppleMailSignature" class="gmail_msg">Erik<br class="gmail_msg"><br class="gmail_msg">Erik Lindahl &lt;<a href="mailto:erik.lindahl@scilifelab.se" class="gmail_msg" target="_blank">erik.lindahl@scilifelab.se</a>&gt;<div class="gmail_msg">Professor of Biophysics</div><div class="gmail_msg">Science for Life Laboratory</div><div class="gmail_msg">Stockholm University &amp; KTH</div><div class="gmail_msg">Office (SciLifeLab): <a href="tel:08-524%20815%2067" value="+46852481567" class="gmail_msg" target="_blank">+46 8 524 81567</a></div><div class="gmail_msg">Cell (Sweden): <a href="tel:073-461%2080%2050" value="+46734618050" class="gmail_msg" target="_blank">+46 73 4618050</a></div><div class="gmail_msg">Cell (US): <a href="tel:+1%20267-307-8746" value="+12673078746" class="gmail_msg" target="_blank">+1 267 3078746</a></div><div class="gmail_msg"><br class="gmail_msg"></div></div></div><div dir="auto" class="gmail_msg"><div class="gmail_msg"><br class="gmail_msg">On 12 Apr 2017, at 06:59, Pascal Timothee Merz &lt;<a href="mailto:Pascal.Merz@Colorado.EDU" class="gmail_msg" target="_blank">Pascal.Merz@Colorado.EDU</a>&gt; wrote:<br class="gmail_msg"><br class="gmail_msg"></div><blockquote type="cite" class="gmail_msg"><div class="gmail_msg">





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Dear all,</div>
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The current master does not pass the EwaldUnitTests in double precision, at least on the two configurations I checked (macOS / Clang 3.5, Ubuntu / gcc 5.4). In single precision, and on 2016.3 in both single and double precision, it passes without problems. </div>
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I didn’t investigate further yet, but was wondering if anybody was aware of the issue, and maybe already working on it?</div>
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Best,</div>
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Pascal</div>
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<div id="m_-7386231135590227381bloop_sign_1491969220072536064" class="m_-7386231135590227381bloop_sign gmail_msg"><font color="#919191" class="gmail_msg">Pascal Merz</font>
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<div class="gmail_msg"><font color="#919191" class="gmail_msg">Research Associate, Shirts Group</font></div>
<div class="gmail_msg"><font color="#919191" class="gmail_msg">Dept. of Chemical and Biological Engineering</font></div>
<div class="gmail_msg"><font color="#919191" class="gmail_msg">University of Colorado Boulder</font></div>
<div class="gmail_msg"><a href="mailto:pascal.merz@colorado.edu" class="gmail_msg" target="_blank"><font color="#0433ff" class="gmail_msg">pascal.merz@colorado.edu</font></a></div>
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