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Segmentation fault (core dumped )

Started by behra, October 23, 2020, 10:15:57 PM

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behra

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


Wenmao Zeng

Hello Dr. Dubbeldam
I also have this erro message in my simulation: Segmentation fault (core dumped) (py37) [sc60056@ln91%bscc-***m]$ core dumpedSegmentation fault)
May you help us?
Here is my input script

SimulationType                MonteCarlo
NumberOfCycles                3000000
NumberOfInitializationCycles  3000000
PrintEvery                    500000
RestartFile                   no

ContimueAfterCrash                                  no
WriteBinaryRestartFileEvery                     100000

ChargeMethod                  Ewald
EwaldPrecision                412.5969258
Forcefield                    ZWM_force
CutOffVDW                     12.0
RemoveAtomNumberCodeFromLabel no

Movies                 yes
WriteMoviesEvery       500000

UseChargesFromCIFFile             yes

Framework             0
FrameworkName         1.8_8R_OH
UseChargesFromCIFFile yes
UnitCells             1 1 1
HeliumVoidFraction    0.4022
ExternalTemperature   298
ExternalPressure      495.11532 577.63454 660.15376 742.67298 825.1922

ComputeDensityProfile3DVTKGridEvery                      yes
WriteDensityProfile3DVTKGridPoints                       500000
DensityProfile3DVTKGridPoints                            150 150 150
AverageDensityOverUnitCellsVTK                           yes
DensityAveragingTypeVTK                                  FullBox


Component 0 MoleculeName              water
            StartingBead              0
            MoleculeDefinition        ZWM_molecule
            IdealGasRosenbluthWeight  1
            TranslationProbability    1.0
            RotationProbability       1.0
            ReinsertionProbability    1.0
            CBMCProbability           1.0
            IdentityChangeProbability 1.0
            NumberOfIdentityChanges 2
            IdentityChangesList     0 1
            CreateNumberOfMolecules   0

David Dubbeldam

See the tips in section 5.5 of the manual on debugging to find the cause of this.
Basically, compile with the flag '-g' and run the executable via a debugger.