Different single-point GFN-FF energy with and without argument --verbose #835
Description
Hello,
I'd like to report a potential bug. TOTAL ENERGY for the same structure differs with and without the --verbose flag. The version of xtb is 6.6.0.
To Reproduce
xtb P85371.pdb --gfnff --alpb water
results in TOTAL ENERGY = -35.183991089038 Eh
xtb P85371.pdb --gfnff --alpb water --verbose
results in TOTAL ENERGY = -35.353063192998 Eh
In both cases, I also get the warning but without an idea, of how to handle it and whether is it related to the error described above.
[WARNING] Runtime exception occurred
-1- gfnff_setup: Could not read topology file.
If the error is on my part, please guide me.
Thank you,
Ondřej