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<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Try again with a smaller EPS_DEFAULT value, e.g. 1.0E-12 instead of 1.0E-7, a larger CUTOFF value, at least 300 (Ry) instead of 200, and a larger REL_CUTOFF value, at least 40 instead
of 30, to get numerically more meaningful results.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com> <b>
Im Auftrag von </b>Timo van Opstal<br>
<b>Gesendet:</b> Samstag, 28. September 2019 23:38<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:12286] Reproducing results cross-platform<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I've downloaded precompiled binaries for Windows and Mac OS and run a simple geometry optimisation on a water molecule. However, the output differs significantlly, already the SCF iterations seem to behave better with the Windows binaries.
I increased the verbose to inspect differences but can't find an apparent reason for the discrepancy between the two runs. Help is much appreciated!<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">CP2K version: 6.1, SVN revision 18464 <o:p></o:p></p>
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