CREST QCG fails with error while reading input coordinates

[dgrzetic-schr]

I'm trying to run QCG Grow mode (see below the attached .zip containing input and output files). The command I'm running is crest crest_12.xyz --qcg solvent.xyz --gfn2 --nsolv 100 --gbsa thf --grow --nopreopt --fixsolute --wscal 1.00.

The cluster growth seems to proceed fine but suddenly fails:

  =========================================
  |   quantum cluster growth: GROW        |
  =========================================
 
  Constraining solute during Growth 
 Solute:
       unit ellipsoid axis a,b,c     :   0.401   0.307   0.293
 Solvent:
       unit ellipsoid axis a,b,c     :   0.401   0.311   0.288
 
  solvent anisotropy            :     1.158
  solute anisotropy             :     1.151
  roff inner wall               :     3.351
  solute max dist               :    25.934
  solvent max dist              :     7.552
  inner unit axis               :     0.472     0.277     0.251
  inner ellipsoid/Bohr          :    21.760    12.771    11.601
  scaling factor outer ellipsoid:     1.000
  outer ellipsoid/Bohr          :    19.401    14.863    14.166
 
  Size       E        De       Detot      Density     Eatom    av. R  Rlast   Volume    Opt
            [Eh]    [kcal]     [kcal]     [u/Å^3]     [kcal]   [bohr] [bohr] [bohr^3]
    1   -71.412617   -7.83      -7.83       1.170    -10.529      0.0   0.0    3078.8   normal
    2   -76.489676   -6.79     -14.62       1.166    -10.927      8.2   9.6    3261.7   normal
    3   -81.567620   -7.35     -21.97       1.158    -11.311      8.9   7.3    3459.6   normal
    4   -86.643430   -6.01     -27.98       1.152    -11.683      8.4   9.6    3651.9   normal
    5   -91.726407  -10.51     -38.49       1.146    -12.044      8.7  10.7    3846.1   normal
    6   -84.290223 7845.39    7806.90       1.138    -10.792      9.0  11.9    4050.4   normal
    7   -90.438693 -679.11    7127.79       1.145    -11.305      9.5  12.8    4201.9   normal
    8   -96.016218 -320.84    6806.95       1.121    -11.730      9.9   6.2    4473.3   normal
    9  -102.724472 *******    5776.56       1.085    -12.278      9.5  12.2    4807.9   normal
 Solvent energy not found
   10  -109.289572 -940.55    4836.01       1.072    -12.791      9.8   5.8    5052.6   normal
 Solvent energy not found
   11  -116.172788 *******    3695.84       1.066    -13.326      9.5   8.1    5271.3   normal
 Solvent energy not found
   12  -121.939979 -439.86    3255.98       1.057    -13.719     10.0   6.7    5510.5   normal
error while reading input coordinates

Crest version is 3.0.1 (1782d7d) and xtb version is 6.7.1 (d42779f). I have tried running this job on Linux and macOS, and I see it in both cases. Any help would be appreciated.

crest_12.zip

[pprcht]

QCG is very broken in the current versions.
Principally, I have a fixed version on this fork: https://github.com/pprcht/crest/tree/3.0.3-maintenance
and you'd need a fairly recent xtb version. The docs examples did run with that version