Density Histogram from GCMC simulation for four-component gasmixture adsorption

Started by Cigdem, August 16, 2023, 08:32:36 AM

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Dear Prof. Dubbeldam and dear RASPA Community,

With adding these lines to the simulation input, we can obtain density profiles as a result of the GCMC simulation:

ComputeDensityProfile3DVTKGrid yes
WriteDensityProfile3DVTKGridEvery 1000
DensityProfile3DVTKGridPoints 150 150 150
AverageDensityOverUnitCellsVTK yes
DensityAveragingTypeVTK FullBox
FreeEnergyAveragingTypeVTK FullCell

However, we encounter a problem when we want to run GCMC simulations to obtain density profiles from four-component gas mixture adsorption in a MOF.
The error message is long but starts and ends as given below:

" *** Error in `simulate': free(): invalid next size (normal): 0x000056087ce427e0 ***


/var/spool/slurm/d/job5763373/slurm_script: line 67: 14511 Aborted                 $COMMAND $INPUT

RASPA finished. Return code is 134".

I tried with different cif files and different gas definitions, but, as far as I note, it only happens when I run the simulation for a mixture of more than three components.
I would be glad to learn if there is something that I am missing and avoids the production of density profiles for a mixture of more than three components.

Thank you,