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Improve REFTRAJ label mismatch error (#5230)

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Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
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Dynamics of Condensed Matter 2026-05-17 20:51:06 +02:00 • committed by GitHub
parent b11aa6139c
commit 5311037518
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1 changed files with 16 additions and 6 deletions
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22
src/motion/integrator.F
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@ -1585,10 +1585,15 @@ CONTAINS
CALL uppercase(element_symbol_ref0)
CALL uppercase(element_kind_ref0)
IF (element_symbol /= element_symbol_ref0) THEN
! Make sure the kind also does not match a potential alias name
! Make sure the label also does not match a potential kind alias.
IF (element_symbol /= element_kind_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)))
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)))//". Found trajectory label '"// &
TRIM(element_symbol)//"', expected element '"//TRIM(element_symbol_ref0)// &
"' or kind label '"//TRIM(element_kind_ref0)// &
"'. REFTRAJ trajectories usually contain element labels; check whether the "// &
"trajectory was modified to contain kind aliases instead."
CPABORT(errmsg)
END IF
END IF
@ -1607,10 +1612,15 @@ CONTAINS
CALL uppercase(element_symbol_ref0)
CALL uppercase(element_kind_ref0)
IF (element_symbol /= element_symbol_ref0) THEN
! Make sure the kind also does not match a potential alias name
! Make sure the label also does not match a potential kind alias.
IF (element_symbol /= element_kind_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)))
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)))//". Found trajectory label '"// &
TRIM(element_symbol)//"', expected element '"//TRIM(element_symbol_ref0)// &
"' or kind label '"//TRIM(element_kind_ref0)// &
"'. REFTRAJ trajectories usually contain element labels; check whether the "// &
"trajectory was modified to contain kind aliases instead."
CPABORT(errmsg)
END IF
END IF