[DFTB-Plus-User] Running DFTB+ with XTB (tblite)

Francesca Lønstad Bleken francesca.l.bleken at sintef.no
Thu Feb 1 15:21:41 CET 2024


Hi,

I am testing out the possibility of running DFTB+ with XTB in parallel. Unfortunately I have issues, starting with a direct segmentation fault and absolutely no output when I try to run in parallel.
When running on only one cpu I do not have any issues.

I have installed using conda and mamba on a supercomputer using the *=mpi_* option and I did not get any specific errors or warnings from that.

I have pasted the dftb_in.hsd below, and would be grateful if anyone knowledgeable could confirm or deny if this at least should work in theory.

Best regards,
Francesca
--------------start dftb_in.hsd (sorry that it is so long)----------
Geometry = VaspFormat {
Cd Cl  H  O
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}

Hamiltonian = xTB {
  Method = "GFN2-xTB"


KPointsAndWeights = SupercellFolding {
    1 0 0
    0 1 0
    0 0 1
    0.5 0.5 0.5
  }

}


Driver = VelocityVerlet{
  TimeStep [fs] = 2.0
  Thermostat = NoseHoover {
    Temperature [Kelvin] = 400
    CouplingStrength [cm^-1] = 3200
  }
  Steps = 20
  MovedAtoms = 1:-1
  MDRestartFrequency = 5
}


Options {
WriteDetailedXML = Yes
WriteResultsTag = Yes
WriteDetailedOut = Yes
}

ParserOptions {
  ParserVersion = 12
}

Parallel{
  UseOmpThreads = Yes
}

--- end of file ---


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