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
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
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.