[CP2K-user] [CP2K:18687] Error with Reftraj ensemble

[Krack Matthias]

Hi Kit

Can you provide a small test case (input and xyz file) which shows the error on your machine?

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kit Joll <kit at joll.org.uk>
Date: Thursday, 20 April 2023 at 18:19
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18687] Error with Reftraj ensemble
Dear All,

I am reporting the same issue as someone else has found on github:
https://github.com/cp2k/cp2k/issues/2704

'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:



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
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