<div> </div>Hi Kit <div> </div><div>I cannot reproduce the issue.</div><div>A did run a reftraj job using different kind name for atoms of the same element. </div><div>Is this the problem you are referring to?</div><div>Regards</div><div>Marcella</div><div> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, April 20, 2023 at 6:43:50 PM UTC+2 Krack Matthias wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Kit Can you provide a small test case (input and xyz file) which shows the error on your machine? Best Matthias <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: <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 Kit Joll <<a href data-email-masked rel="nofollow">k...@joll.org.uk</a>> Date: Thursday, 20 April 2023 at 18:19 To: cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:18687] Error with Reftraj ensemble </div> <div> Dear All, </div> <div> </div> I am reporting the same issue as someone else has found on github: <div> <a href="https://github.com/cp2k/cp2k/issues/2704" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/issues/2704&source=gmail&ust=1682760625710000&usg=AOvVaw0TVDY5hhrf8rRiRmjAz1ua">https://github.com/cp2k/cp2k/issues/2704</a> </div> <div> </div> <div> 'In motion/integrator.F (line 1582 of the current master branch) there is a check to make sure the elements in the trajectory snapshots are consistent: </div> IF (element_symbol /= element_symbol_ref0) THEN errmsg = "Atomic configuration from trajectory file does not match the reference configuration: Check atom "// & TRIM(ADJUSTL(cp_to_string(i)))//" of step "//TRIM(ADJUSTL(cp_to_string(trj_itimes))) CPABORT(errmsg) END IF If kinds in the .xyz reference trajectory are specified with aliases (e.g. O1 ) the variable 'element_symbol' will be 'O1' while 'element_symbol_ref0' will have the value of 'O', thus failing the check. Currently this completely hinders the use of element aliases with ensemble REFTRAJ.' The reftraj functionality with special kinds being applied to different species of every frame of a trajectory file for a QM calculation is key to my workflow, so any help working out how to get this working again would greatly appreciated! I thought I had a quick fix by simply removing the check a recompiling, which seemed to be working, however, now I get spurious memeory errors - unsure if this is related to the code change or not. Thank you for your time and help! All the best, Kit -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/56c47f6e-cfb3-4104-8b70-b3d2067a3299n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/56c47f6e-cfb3-4104-8b70-b3d2067a3299n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682760625710000&usg=AOvVaw0BzEZLCOrHnQtP0TB_vR2V"> https://groups.google.com/d/msgid/cp2k/56c47f6e-cfb3-4104-8b70-b3d2067a3299n%40googlegroups.com</a>. </div> </div> </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/946e9730-1e00-4a11-b5e2-e6bca1d6ca63n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/946e9730-1e00-4a11-b5e2-e6bca1d6ca63n%40googlegroups.com</a>.