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Issue with ExtraFrameworkMolecule

Started by Kajum Safiullin, December 17, 2020, 11:57:01 AM

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Kajum Safiullin

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.


David Dubbeldam

I re-ran "examples/Non-Basic/MC_Adsorption_of_CO2_in_LTA4A_Sodium" without problems.
There was however a small memory-issue which could affect this, so you could retry with version 2.0.40.

But usually "illegal instruction" is related to the compiler, for example compiling on intel-type A and then running on intel-type B.

Kajum Safiullin

Thank you for the reply, I'll try to recompile it.