Hi Matthias,<div><br></div><div>Thank you very much !! </div><div><br></div><div>my calculation is running now.</div><div><br></div><div>Rgds</div><div>Alfred<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 23 June 2022 at 04:06:09 UTC+8 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH">Hi Alfred<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Your xyz file is invalid, because there are 28 atoms promised per frame, but only 18 are specified.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of "<a href data-email-masked rel="nofollow">scott...@gmail.com</a>" <<a href data-email-masked rel="nofollow">scott...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Wednesday, 22 June 2022 at 16:27<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17208] CPASSERT error in reftraj MD<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear CP2K user, <u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I am trying to run single point calculation based on my input trajectory using reftraj function but having error that cannot fix it.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">CPASSERT failed motion/integrator.F:1546<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">It seems the error triggered from MOTION / REFTRAJ section but I cannot spot any input error. (May be i did some error that I don't know !)<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hopefully I can get some advices.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Rgds<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Alfred<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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