Dear friends
I am trying to calculate a system with about 3000 atoms. However the simulation crashed with Segmentation fault.
The simulation will be normally terminated for the system with less atoms.
The attachment is the cif file for my simulation, and my simulation.input file is as following:
Could anyone help me solve this issue, Do I need to modify this input file?
Thanks very much!
SimulationType MonteCarlo
NumberOfCycles 20000
NumberOfInitializationCycles 20000
PrintEvery 1000
RestartFile no
ChargeMethod Ewald
EwaldPrecision 1e-6
Forcefield local
CutOffVDW 13.0
RemoveAtomNumberCodeFromLabel no
ChargeFromChargeEquilibration yes
Movies no
Framework 0
FrameworkName 1201
UnitCells 2 2 1
HeliumVoidFraction 0.294706
ExternalTemperature 298
ExternalPressure 100000
PrintForcefieldToOutput No
PrintPseudoAtomsToOutput No
PrintMoleculeDefinitionToOutput No
Component 0 MoleculeName M1
StartingBead 0
MoleculeDefinition local
IdealGasRosenbluthWeight 1
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CBMCProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
MolFraction 0.9
Component 1 MoleculeName M2
StartingBead 0
MoleculeDefinition local
IdealGasRosenbluthWeight 1
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CBMCProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
MolFraction 0.1
I am trying to calculate a system with about 3000 atoms. However the simulation crashed with Segmentation fault.
The simulation will be normally terminated for the system with less atoms.
The attachment is the cif file for my simulation, and my simulation.input file is as following:
Could anyone help me solve this issue, Do I need to modify this input file?
Thanks very much!
SimulationType MonteCarlo
NumberOfCycles 20000
NumberOfInitializationCycles 20000
PrintEvery 1000
RestartFile no
ChargeMethod Ewald
EwaldPrecision 1e-6
Forcefield local
CutOffVDW 13.0
RemoveAtomNumberCodeFromLabel no
ChargeFromChargeEquilibration yes
Movies no
Framework 0
FrameworkName 1201
UnitCells 2 2 1
HeliumVoidFraction 0.294706
ExternalTemperature 298
ExternalPressure 100000
PrintForcefieldToOutput No
PrintPseudoAtomsToOutput No
PrintMoleculeDefinitionToOutput No
Component 0 MoleculeName M1
StartingBead 0
MoleculeDefinition local
IdealGasRosenbluthWeight 1
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CBMCProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
MolFraction 0.9
Component 1 MoleculeName M2
StartingBead 0
MoleculeDefinition local
IdealGasRosenbluthWeight 1
TranslationProbability 1.0
RotationProbability 1.0
ReinsertionProbability 1.0
CBMCProbability 1.0
IdentityChangeProbability 1.0
NumberOfIdentityChanges 2
IdentityChangesList 0 1
SwapProbability 1.0
CreateNumberOfMolecules 0
MolFraction 0.1