Open
Description
xtb version: pre-compiled binary xtb-6.7.1-linux-x86_64
Describe the bug
When doing a scan / constrained optimization for diatomic molecules like H2 O2, the xtb program will execute till showing the ANCOPT SETUP and
generating ANC from exact Hessian ...
Using Lindh-Hessian (1995)
and then give the following error message:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
xtb 000000000046E88A Unknown Unknown Unknown
xtb 0000000002D1BD40 Unknown Unknown Unknown
xtb 000000000109EF48 xtb_detrotra_mp_d 141 detrotra.f90
xtb 0000000000FBB267 xtb_type_anc_mp_g 244 anc.f90
xtb 0000000000B14B06 xtb_optimizer_mp_ 532 optimizer.f90
xtb 0000000000A2754E xtb_geoopt_mp_geo 147 geoopt_driver.f90
xtb 000000000042AE6C xtb_prog_main_mp_ 832 main.F90
xtb 0000000000450EA2 MAIN__ 57 primary.f90
xtb 0000000000401E42 Unknown Unknown Unknown
xtb 0000000002D1298A Unknown Unknown Unknown
xtb 0000000002D14227 Unknown Unknown Unknown
xtb 0000000000401D05 Unknown Unknown Unknown
To Reproduce
xtb --gfn 1 --opt extreme --input scan.inp --verbose h2_opt.xyz > scan.txt
scan.inp:
$constrain
force constant=10.0
distance: 1, 2, 0.7
$scan
1: 0.7, 1.0, 31
$end
h2_opt.xyz:
2
energy: -1.036708103979 gnorm: 0.000000077126 xtb: 6.7.1 (edcfbbe)
H 0.01720557368941 -0.00000009008817 -0.00000006005878
H 0.78279442629475 -0.00000409870203 -0.00000273246802