[DFTB-Plus-User] segmentation fault occurred

[nkarimov]

Hello,

I am doing MD calculations with NVT ensemble.
My problem is that program gives me an Error:

"
***  Geometry step: 2

forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Job Done "

I did try to use different types of Thermostate and different molecules 
(neutral and charged), but it did not fix a problem.
I provide my input file.
Maybe someone has an idea how it can be solved?



Driver = VelocityVerlet {
   MovedAtoms = 1:-1
   #ConvergentForcesOnly = No
   Steps = 10000
   TimeStep = 5
   Thermostat = NoseHoover{
   Temperature[Kelvin] = 300
   CouplingStrength=100
   }
   OutputPrefix = "md_nvt_1.out"
}

Hamiltonian = DFTB {
   Dispersion = DFTD3 {}
   Charge = -2
   #ForceEvaluation = 'Dynamics'
   SCC = Yes
   MaxSCCIterations = 250
   SCCTolerance = 1.0e-4
   Mixer = Broyden {
   MixingParameter = 0.3
   }
   Differentiation = Richardson {}
   SlaterKosterFiles = Type2FileNames {
     Prefix = "/export/home/nkarimov/DFTB/halorg-0-1/"
     Separator = "-"
     Suffix = ".skf"
   }
   MaxAngularMomentum {
     Cl = "p"
     C = "p"
     N = "p"
     O = "p"
     H = "s"
   }
   Filling = Fermi {
     Temperature [Kelvin] = 300.0
   }
}

Options {}

ParserOptions {
   ParserVersion = 5
}


Thank you,

Natalia Karimova

UC Irvine,
Chemistry Department