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RASPA => Input files and parameters => Topic started by: behra on October 23, 2020, 10:15:57 PM

Title: Segmentation fault (core dumped )
Post by: behra on October 23, 2020, 10:15:57 PM
Hello Dr. Dubbeldam,
This is my input. This file is run. But i have a error message. This error : Segmentation fault (core dumped )
I don `t get it. Why might it be giving an error? What do you think

CutOffCoulomb 25
SymmertrizeFrameworkCharges yes
ChargeFromChargeEquilibration yes
Why doesn't it run when these parts are there? When you remove this part, it runs. May you help me?

This my input file:
SimulationType                MonteCarlo
NumberOfCycles                10e6
NumberOfInitializationCycles  50e5
PrintEvery                    1000
RestartFile                   no

Forcefield                    GenericMOFs
CutOffVDW                     13
CutOffCoulomb                 25
SymmertrizeFrameworkCharges   yes
ChargeFromChargeEquilibration yes

Movies yes
WriteMoviesEvery 1000

Framework                     0
FrameworkName                 Cu-BTC
ChargeMethod                  Ewald
RemoveAtomNumberCodeFromLabel yes
UnitCells                     2 2 2
HeliumVoidFraction            0.29
ExternalTemperature           298
ExternalPressure              2e6 4e6 6e6 8e6 1e7

Component 0 MoleculeName              O2
            MoleculeDefinition        TraPPE
            TranslationProbability    0.5
            RotationProbability       0.5
            ReinsertionProbability    0.5
            SwapProbability           1.0
            CreateNumberOfMolecules   0

all thanks !
   Best Regards