Hello Prof.Dubbeldam,
I am trying to make adsorption MC simulations in LTA structures but always get this error:
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)
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
I am trying to make adsorption MC simulations in LTA structures but always get this error:
Code Select
...
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)
Code Select
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