You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Describe the bug
After using the aISS submodule to dock two molecules, the genetic optimization algorithm will run, but as the Optimizing X best structures with gfn2 step, I receive the error:
*** stack smashing detected ***: terminated
To Reproduce
Steps to reproduce the behaviour:
happens with input (include input files)
I tried with H2O and MeOH (as well as other molecules, but these were the smallest):
3
O 0.00723291871761 0.38078004550145 0.00000000000000
H -0.77812249283762 -0.17570365630729 -0.00000000000000
H 0.77088956412001 -0.20507638919416 -0.00000000000000
6
C -0.36700780121479 0.01859276068171 -0.00227771469379
O 0.91309966541086 -0.49922598289838 -0.29646154488359
H -0.54925566216741 0.04025699439432 1.07553909436486
H -0.49443995477539 1.02327131513620 -0.41434530116864
H -1.08695569033798 -0.64987854425628 -0.47019695206980
H 1.58455943308471 0.06698344694244 0.10774241845096
Describe the bug
After using the aISS submodule to dock two molecules, the genetic optimization algorithm will run, but as the Optimizing X best structures with gfn2 step, I receive the error:
*** stack smashing detected ***: terminated
To Reproduce
Steps to reproduce the behaviour:
I tried with H2O and MeOH (as well as other molecules, but these were the smallest):
h2o.xyz:
h2o.xyz.txt
meoh.xyz
meoh.xyz.txt
xtb
with (all the options here)xtb dock meoh.xyz h2o.xyz
xtb
with your options and the--verbose
flaglog.txt
error.txt
Expected behaviour
I expected to get the geometry output of optimized docking location
Additional context
I apologize if this issue isn't formatted correctly, I'm quite new to this. Thank you for taking a look!
The text was updated successfully, but these errors were encountered: