Describe the bug
In xtb nanoreactor simulations, the hmass value provided in the rcontrol file is not applied.
Regardless of the value specified (e.g., hmass=1, hmass=0.25), the output always shows:
This matches the default value (4), suggesting that the custom hmass parameter is not being read or passed correctly to xtb during nanoreactor runs.
I tested multiple values to confirm (1, 0.25), and none of them were reflected in the output.
This appears to be a bug where the nanoreactor does not parse or forward the hmass variable from rcontrol.
To Reproduce
Prepare a standard rcontrol file including, for example:
hmass=1
Run a nanoreactor simulation using:
crest input.xyz --gfn2 --md --cma
Check the output section where xtb prints hydrogen masses:
H atoms mass (amu) 4
CREST version= 3.0.1
xtb version = 6.7.1