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

[Kit Joll]

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) THENerrmsg = "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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