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
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