Unusal error after version upgrade about crest HOT 4 CLOSED

You wrote --nofeftopo, it should be --noreftopo
Otherwise the warning message is pretty clear, have you tried the suggested things? For NCI searches it also might be appropriate to turn of all topology checks with --notopo

from crest.

Hi, thank you for developing this awesome tool. I am also facing the same issue for 2.11.
The command I am using is:

crest -gfn2 -xnam xtb -chrg -1 -g methanol -nozs -ewin 3.0 -T 20 -cinp control

It randomly raises the error of "Change in topology detected!" (By "randomly" I meant for the exactly two runs with the same input in the same directory, one raised such error, while the second run might success)

The same command works for 2.10.

from crest.

Again, this is not really an error but a warning (which gives you several options to treat it). The topology detection is deterministic for the same input, but it is not necessarily deterministic for geometry optimizations (e.g. if it oscillates without smooth convergence for some reason). This could for example be an effect of the defined constraints in your control file.

So, to avoid the warning pre-optimize the input structure with xtb OR tell crest to ignore this check with --noreftopo. This warning exists to avoid wasting calculation times on systems that might have problems already in a regular xtb calculation and if it is present it might be worthwhile to investigate that.

from crest.

Thank you for your comment, I made a silly mistake.

from crest.