[Wien] NaNs in DOS from TETRA

[Falke, Johannes]

Dear all,

I would just like to point out that I just ran into the problem of getting NaNs from TETRA despite no NaN/**** being present in the qtl file in Wien2k 19.1.

I tried out this solution from 2011 which disables value-unsafe floating point optimizations for the Intel C++ compiler (icc). This resolved it.

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05281.html


I checked and Wien2K 21.1 is missing the same Makefile modification so I assume it can also occur there. Maybe you would like to consider adding it by default (maybe everywhere - "-fp-model=precise" seems to be roughly equivalent to the default GCC behaviour)

Best wishes,
Johannes