Hello Prof.Dubbeldam,
I am trying to make adsorption MC simulations in LTA structures but always get this error:
...
End reading cif-file
Shift all potentials
comp: 0 total: 96
Illegal instruction (core dumped)
It happens to the example code from the Tutorial as well and I found it is connected with this code line: ExtraFrameworkMolecule yes (it works with No)
SimulationType MonteCarlo
NumberOfCycles 25000
NumberOfInitializationCycles 10000
RestartFile no
PrintEvery 1000
Forcefield GarciaPerez2006
ModifyOxgensConnectedToAluminium yes
Framework 0
FrameworkName LTA4A
RemoveAtomNumberCodeFromLabel yes
UnitCells 1 1 1
ExternalTemperature 298.0
ExternalPressure 10000.0
Component 0 MoleculeName sodium
MoleculeDefinition TraPPE
TranslationProbability 1.0
RandomTranslationProbability 1.0
ExtraFrameworkMolecule yes
CreateNumberOfMolecules 96
Component 1 MoleculeName CO2
MoleculeDefinition TraPPE
BlockPockets yes
BlockPocketsFilename LTA
TranslationProbability 1.0
ReinsertionProbability 1.0
SwapProbability 1.0
ExtraFrameworkMolecule no
CreateNumberOfMolecules 0
Any ideas how to solve this issue? RASPA generally worked well for me simulating other structures when this code line is not used.
regards,
Kajum