run ending at geometry step 0 #1663

hi all, I am new dftb+ and my main goal was to use it to run an MD simulation with XTB parameters. So as I was following the tutorials everything was going smoothly but when i changed my structure from the one in provided in the tutorial to my structure everything was the same but the calculation keeps ending before geometry step:0 even started (i hope that make sense). I have the same elements as I have previously tried in the tutorial, only the number of atoms are different.

my dftb_in.hsd:

Geometry = xyzFormat {
<<< "struc.xyz"
}

Driver = SecondDerivatives {
Delta = 1E-4
}

Hamiltonian = xTB {
Method = "GFN2-xTB"
}

Options { WriteDetailedOut = No }
Analysis { CalculateForces = Yes }
ParserOptions { ParserVersion = 10 }
Parallel { UseOmpThreads = Yes }

my output:
eometry = xyzFormat {
<<< "struc.xyz"
}

Driver = SecondDerivatives {
Delta = 1E-4
}

Hamiltonian = xTB {
Method = "GFN2-xTB"
}

Options { WriteDetailedOut = No }
Analysis { CalculateForces = Yes }
ParserOptions { ParserVersion = 10 }
Parallel { UseOmpThreads = Yes }
(dftbplusMPI) [uccaset@login01 test1]$ vim output
(dftbplusMPI) [uccaset@login01 test1]$ cat output
|===============================================================================
|
| DFTB+ release 24.1
|
| Copyright (C) 2006 - 2024 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * DFTB+, a software package for efficient approximate density functional
| theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
| [doi: 10.1063/1.5143190]
|
| You should also cite additional publications crediting the parametrization
| data you use. Please consult the documentation of the SK-files for the
| references.
|
|===============================================================================

Reading input file 'dftb_in.hsd'
Parser version: 14

*** Converting input from parser version 10 to parser version 14 ...
WARNING!
-> Keyword renamed to 'PrintForces'.
Path: dftbplusinput/Analysis/CalculateForces
Line: 14-14 (File: dftb_in.hsd)

*** Done.

WARNING!
-> Settings will be read but ignored (compiled without MPI support)
Path: dftbplusinput/Parallel
Line: 16-16 (File: dftb_in.hsd)

Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...

OpenMP threads: 40
Chosen random seed: 356509785
Current stacksize: unlimited
Mode: 2nd derivatives calculation
Mode: Calculated for atoms:
1 ... 2175
Self consistent charges: Yes
SCC-tolerance: 0.100000E-04
Max. scc iterations: 100
Shell resolved Hubbard: Yes
Spin polarisation: No
Nr. of up electrons: 5012.000000
Nr. of down electrons: 5012.000000
Periodic boundaries: No
Electronic solver: Relatively robust
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 100
Nr. of chrg. vec. in memory: 100
tblite library version: 0.3.0
-> parametrization: GFN2-xTB
-> repulsion: Yes
-> dispersion: Yes
-> halogen bonding: No
-> electrostatics: Yes
-> isotropic: Yes
-> anisotropic: Yes
-> third-order: Yes
Electronic temperature: 0.950045E-03 H 0.258520E-01 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: Al: s, p, d
O: s, p
C: s, p
H: s
Cl: s, p, d
Extra options:
Mulliken analysis
Force type original

*** Geometry step: 0