Issues with rigid molecular

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Dear CALYPSO developers,

I'm experiencing some issues with rigid molecules. I put two molecules in MOL file as following:

5 1

1         0 0 0   0.0   0.0    0.0   1   1   1

2         1 0 0   2.044 0.0    0.0   0   1   1

2         1 2 0   2.044 109.48 0.0   0   0   1

2         1 2 3   2.044 109.48 240   0   0   0

2         1 2 3   2.044 109.48 120   0   0   0

3         0 0 0   0.0   0.0    0.0   0   0   0

and this error appears when it starts step2 (step1 runs fine)

forrtl: severe (194): Run-Time Check Failure. The variable 'structevolution_$GEN_FLAG' is being used in 'StrucEvoModule/StructEvolution.F90(243,11)' without being defined

Image              PC                Routine            Line        Source             

calypso.x          000000000091306D  MAIN__                    130  Main.F90

calypso.x          0000000000402ABD  Unknown               Unknown  Unknown

calypso.x          00000000015EF0A0  Unknown               Unknown  Unknown

calypso.x          000000000040299E  Unknown               Unknown  Unknown 

Then I commented out the molecule setting in input.dat the error is gone.

# Molecules prediction

#Mol = T

#NumberOfTypeMolecule = 2

#NumberOfMolecule = 2 6

#DistOfMol = 1.5

Is this some sort of bug? Thanks!

[Pengyue gao]

You can send me all your files after running CALYPSO. I will check it.

[296389682]

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