DFT optimization using orca fails with abnormal termination of xtb

[PeteGierth]

Attempting to do geometry optimization using xtb with orca , for example as part of crenso with the -l1opt option, fails, with indications that the optimisation is not converged for any conformer; logs for individual conformers suggest xtb terminated due to fatal error as orca terminated with nonzero exit status even thought the orca part of the log indicates it terminated normally.

Steps to reproduce the behaviour:
Environment:
Ubuntu 22.04.3 LTS x86_64
CENSO version : 1.2.0
xTB version : 6.7.0
crest version : 3.0

1. happens with input (include input files) - input files generated by crenso:
   coord:
   $coord
   -4.82030753837778 -0.96407247163978 1.33792996134001 c
   -1.94278221742374 -0.60781930279139 1.27562186274888 c
   -1.17883954013554 2.14302759328334 0.72512857173914 c
   1.70380318808133 2.28903511869513 0.45760514611108 c
   2.56875321516829 0.43486220128530 -1.62136967613152 c
   1.57472965155508 -2.23648924908537 -1.00640028651595 c
   -1.04546726595557 -2.26653428992700 -0.64277169819929 o
   2.93438458909077 -3.23744068492684 1.01697907617203 o
   5.22268065536209 0.37724487007992 -1.77695497757003 o
   2.83039332110948 1.68608198275528 2.81054432044794 o
   -2.22113427547774 3.09559183104625 -1.51242145583202 o
   -5.91611704956735 -0.52045617171105 -1.04289635006354 o
   -5.67160852114166 0.38397303227170 2.64782649152039 h
   -5.23820032238109 -2.89086881772745 1.97827109833103 h
   -1.16668882318628 -1.13993271385129 3.12838744801115 h
   -1.74877348051025 3.30364254832751 2.36130231925830 h
   2.20934478043342 4.21647342459002 -0.11419949519418 h
   1.81002964944715 1.08643391903980 -3.42992372121664 h
   1.89730099898616 -3.51788051108236 -2.60288820878440 h
   2.82499016495759 -2.04839642528805 2.41854686419074 h
   5.79338835430373 -1.09335907308599 -0.84345204687229 h
   4.61327540483251 2.04251275392315 2.65226595235445 h
   -3.92440673851183 2.42058359513596 -1.67946626342540 h
   -5.08593056130485 -1.63832071469309 -2.22582052622909 h
   $end

opt.inp:

$opt
maxcycle=8
microcycle=8
average conv=true
hlow=0.01
s6=30.00
engine=lbfgs
$external
orca input file= inp
orca bin= /home/nmr/orca/orca
$end

inp:
! r2scan-3c
! DEFGRID2
! loosescf
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
print[P_BondOrder_M] 1
print[P_Mayer] 1
print[P_basis] 2
end
! ENGRAD
%pal
nprocs 2
end
%cpcm
smd true
smdsolvent "CHLOROFORM"
end

• xyzfile 0 1 inp.xyz

inp.xyz:
24
xtb: 6.7.0 (08769fc)
c -2.55079689886065 -0.51016518165214 0.70800204532746
c -1.02807607521114 -0.32164412338506 0.67503001949825
c -0.62381501995286 1.13404136470504 0.38372151514008
c 0.90161381899906 1.21130521977352 0.24215421491460
c 1.35932566190470 0.23011916680394 -0.85799188306040
c 0.83331104493852 -1.18349914304888 -0.53256409667199
o -0.55323745189031 -1.19939829396296 -0.34014013450144
o 1.55280945257618 -1.71317983211831 0.53816215107694
o 2.76372358264936 0.19962938817692 -0.94032407893336
o 1.49777964342742 0.89223616099076 1.48727600461810
o -1.17537364094168 1.63811665125179 -0.80033896770930
o -3.13067431967456 -0.27541354534408 -0.55187698178910
h -3.00128597855990 0.20318977828008 1.40116943774179
h -2.77193623675664 -1.52978189805578 1.04685598222778
h -0.61738513744716 -0.60322641413461 1.65547134436716
h -0.92541107292016 1.74821234954936 1.24954737540742
h 1.16913490883616 2.23126164667746 -0.06043177035356
h 0.95782644154888 0.57491607110952 -1.81503746840858
h 1.00400845088980 -1.86158219714983 -1.37738912262072
h 1.49492041632488 -1.08396470716066 1.27983988403426
h 3.06572909101701 -0.57858070481277 -0.44633560169556
h 2.44124021186356 1.08085120235791 1.40351869924388
h -2.07670661234049 1.28091767563522 -0.88873527308764
h -2.69135854928522 -0.86696198636834 -1.17785349804388

Run xtb manually with:

/home/nmr/xtb/bin/xtb coord --opt lax --orca -I opt.inp --verbose > opt.out

terminal outputs:
abnormal termination of xtb

end of the output file:

Timings for individual modules:

Sum of individual times ... 47.157 sec (= 0.786 min)
GTO integral calculation ... 1.080 sec (= 0.018 min) 2.3 %
SCF iterations ... 17.269 sec (= 0.288 min) 36.6 %
SCF Gradient evaluation ... 28.809 sec (= 0.480 min) 61.1 %
ORCA TERMINATED NORMALLY
TOTAL RUN TIME: 0 days 0 hours 0 minutes 48 seconds 113 msec

########################################################################
[ERROR] Program stopped due to fatal error
-2- Global environment terminated
-1- ORCA returned with non-zero exit status, doing the same
########################################################################

Full output:
opt.out.txt

Please provide all input and output file such that we confirm your report.

Expected behaviour
Geometry optimisation completes successfully

Additional context
Add any other context about the problem here.

[pamodeo-icb]

Same error occurring during a CENSO refinement (and also after launching the corresponding xtb command, with the input files produced by CENSO, in standalone mode).
The first ORCA iteration ends with

                             ****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 42 seconds 277 msec

but then xtb gets trapped in some error condition, issuing this message:

  ------------------------------------------------------------------------
########################################################################
[ERROR] Program stopped due to fatal error
-2- Global environment terminated
-1- ORCA returned with non-zero exit status, doing the same
########################################################################
abnormal termination of xtb

Running xtb version 6.6.1 using the same CENSO input files (xtb input: opt.inp, ORCA input: inp, and corresponding coordinates: coord, inp.xyz) worked flawlessly.
In this case, after the ORCA normal termination message and total run time time indication, the xtb output is:

* successful orca run, taking over control again...

Other info:
ORCA version 5.0.4, OS: Ubuntu 20.04.1 with latest updates.

Input files:
xtb input (opt.inp):

$opt
maxcycle=8
microcycle=8
average conv=true
hlow=0.01
s6=30.00
engine=lbfgs
$external
orca input file= inp
orca bin= /usr/local/orca_5_0_4_linux_x86-64_openmpi411/orca
$end

ORCA input (inp):

! r2scan-3c
! DEFGRID2
! loosescf
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 12500
%output
print[P_BondOrder_M] 1
print[P_Mayer] 1
print[P_basis] 2
end
! ENGRAD
%pal
nprocs 4
end
%cpcm
smd true
smdsolvent "DIMETHYLSULFOXIDE"
end

• xyzfile 0 1 inp.xyz

[PeteGierth]

Ah, thanks - that does indeed seem to work OK for me.