<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Hi Kit<o:p></o:p> <o:p> </o:p> Can you provide a small test case (input and xyz file) which shows the error on your machine?<o:p></o:p> <o:p> </o:p> Best <o:p></o:p> <o:p> </o:p> Matthias<o:p></o:p> <o:p> </o:p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Kit Joll <kit@joll.org.uk> Date: Thursday, 20 April 2023 at 18:19 To: cp2k <cp2k@googlegroups.com> Subject: [CP2K:18687] Error with Reftraj ensemble<o:p></o:p> </div> <div> Dear All, <o:p></o:p> </div> <div> <o:p> </o:p> </div> I am reporting the same issue as someone else has found on github: <o:p></o:p> <div> https://github.com/cp2k/cp2k/issues/2704<o:p></o:p> </div> <div> <o:p> </o:p> </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:<o:p></o:p> </div> <o:p> </o:p> 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<o:p></o:p> 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.'<o:p></o:p> <o:p> </o:p> 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!<o:p></o:p> <o:p> </o:p> 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.<o:p></o:p> <o:p> </o:p> Thank you for your time and help!<o:p></o:p> <o:p> </o:p> All the best,<o:p></o:p> Kit<o:p></o:p> -- 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/56c47f6e-cfb3-4104-8b70-b3d2067a3299n%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/56c47f6e-cfb3-4104-8b70-b3d2067a3299n%40googlegroups.com</a>.<o:p></o:p> </div> </body> </html> -- 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/ZRAP278MB0827813EC2671F3C9FBF612CF4639%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827813EC2671F3C9FBF612CF4639%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.