*** Error in `xtb': corrupted double-linked list: 0x0000000007f86730 ***

[luissimon]

I obtain the error:

*** Error in `xtb': corrupted double-linked list: 0x0000000007f86730 ***

while runing:

xtb tmpcoord --opt

with tmpcoord file:

$coord
0.588168752645 -0.140399497915 -0.018177064837 p
1.034085407692 -1.436383247108 2.547318379330 o
2.737054947581 2.207423515150 -0.163310466612 o
1.121681192123 -1.911621137077 -2.250239814217 o
-4.365607999134 -0.121696666132 0.039421282991 n
-2.208212667202 1.582217594156 -0.410694675913 c
-2.215776080267 3.244611062232 0.850344230557 h
-5.949487193963 0.530728724059 -0.801361168816 h
-4.793712703153 -0.292104744342 1.901160685315 h
4.198778594588 1.773102966472 0.831376638399 h
$end
$gbsa
gbsagrid=tight
$constrain
force constant=3.0
atoms: 1-18
$constrain
force constant=0.1000
distance: 1, 2, 1.53919
distance: 1, 3, 1.68600
distance: 1, 4, 1.53406
distance: 1, 6, 1.75039
distance: 3, 10, 0.96343
distance: 5, 6, 1.47414
distance: 5, 8, 1.00978
distance: 5, 9, 1.01492
distance: 6, 7, 1.10417
$end
$end

In fact, this file was automatically generated by crest, whose execution stopped just after trying to run the above mentioned command....

Both CREST and XTB were runing fine on my system, but something changed few days ago. The only thing that I have done to the server is to update CIDA drivers on a different (but sharing NFS) machine.

Tnanks

Luis

[luissimon]

Turn out that I have been able to launch calculations placing the initial xyz file inside a directory... so I guess that in my home directory there is a file creating some kind of interference that maybe the program is not able to delete due to permissions to do that) or some (maybe I launched a calculation as root by mistake) or some other error of this kind...