Does not print any output beyond certain volume fraction of the adsorbate

[joyjitkundu032]

Hi, This is Joyjit. I'm a new user of RASPA and facing the following issue. RASPA does not give any output when the volume fraction of an adsorbate is high enough in case of NVT simulations. Example-

SimulationType MonteCarlo
NumberOfCycles 200
NumberOfInitializationCycles 0
PrintEvery 10

Forcefield GarciaPerez2006

Box 0
BoxLengths 25 25 25
ExternalTemperature 120.0
Movies yes
WriteMoviesEvery 10

Component 0 MoleculeName decane
MoleculeDefinition TraPPE
TranslationProbability 1.0
RotationProbability 1.0
RegrowProbability 1.0
ReinsertionProbability 1.0
SwapProbability 0.0

CreateNumberOfMolecules 100

I do not see any output when I run the above simulation. But, when I set "CreateNumberOfMolecules 50", I get the usual outputs. One can also see similar effect by changing the "BoxLengths". In case of MOFs also, I see similar issues. I believe that these numbers of host molecules are quite low compared to the capacity of a box or a MOF. Any idea or resolution?

[patrickfuller]

Hi Joyjit - I'd recommend emailing David Dubbeldam (the author of RASPA) for help.