RUPTURA - fitting file

[inangoi]

Hi,

I'm trying to produce an isotherm using RUPTURA. I tried to do the example (MAF-X8-xylenes - fitting) but I don't know how to get the 'Result.dat-MAF-x8...' file

It is said in the documentation the this file (Results.dat) consists of the
equilibrium loading data computed using grand-canonical Monte Carlo simulations. But when I run a MC simulation using RASPA the output file is different from the example

Results.dat-MAF-x8 ... from the example:

#  1: pressure [Pa]
#  2: fugacity coefficient [-]
#  3: fugacity [Pa]
#  4: (absolute) loading [molecules per total cell]
#  5: (absolute) error [molecules per total cell]
#  6: (absolute) loading [molecules per unit cell]
#  7: (absolute) error [molecules per unit cell]
#  8: (absolute) loading [mol/kg]
#  9: (absolute) error [mol/kg]
# 10: (absolute) loading [mg/g]
# 11: (absolute) error [mg/g]
# 12: (excess) loading [molecules per total cell]
# 13: (excess) error [molecules per total cell]
# 14: (excess) loading [molecules per unit cell]
# 15: (excess) error [molecules per unit cell]
# 16: (excess) loading [mol/kg]
# 17: (excess) error [mol/kg]
# 18: (excess) loading [mg/g]
# 19: (excess) error [mg/g]
# 20: heat of desorption [K]
# 21: heat of desorption error [K]
# MAF-x8-P1-Repeat, 433K, o-xylene
0.00000000010000  1.0000000000  0.00000000010000  0.0074480000 0.0029671913  0.0009310000 0.0003708989  0.0002080881 0.0000828997  0.0220916711 0.0088010491  0.0074480000 0.0029671913 0.0009310000 0.0003708989  0.0002080881 0.0000828997  0.0220916711 0.0088010491  18782.43092 380.146898
0.00000000030703  1.0000000000  0.00000000030703  0.0216080000 0.0085091424  0.0027010000 0.0010636428  0.0006037013 0.0002377351  0.0640919481 0.0252391481  0.0216080000 0.0085091424 0.0027010000 0.0010636428  0.0006037013 0.0002377351  0.0640919481 0.0252391481  18795.78499 282.730668
0.00000000094267  1.0000000000  0.00000000094267  0.0563380000 0.0363284911  0.0070422500 0.0045410614  0.0015740153 0.0010149740  0.1671053393 0.1077547096  0.0563380000 0.0363284911 0.0070422500 0.0045410614  0.0015740153 0.0010149740  0.1671053393 0.1077547096  18686.98457 432.402570
0.00000000289427  1.0000000000  0.00000000289427  0.1611820000 0.0512807588  0.0201477500 0.0064100949  0.0045032295 0.0014327222  0.4780853563 0.1521049487  0.1611820000 0.0512807588 0.0201477500 0.0064100949  0.0045032295 0.0014327222  0.4780853563 0.1521049487  18690.29605 178.637466
0.00000000888624  1.0000000000  0.00000000888624  0.5160240000 0.1673997422  0.0645030000 0.0209249678  0.0144170843 0.0046769456  1.5305897550 0.4965279337  0.5160240000 0.1673997422 0.0645030000 0.0209249678  0.0144170843 0.0046769456  1.5305897550 0.4965279337  18640.31467 243.501202
0.00000002728330  1.0000000000  0.00000002728330  1.7657580000 0.5404926327  0.2207197500 0.0675615791  0.0493331356 0.0151007082  5.2374523367 1.6031666865  1.7657580000 0.5404926327 0.2207197500 0.0675615791  0.0493331356 0.0151007082  5.2374523367 1.6031666865  18758.00885 286.259478
0.00000008376780  1.0000000000  0.00000008376780  5.4241680000 0.9562926569  0.6780210000 0.1195365821  0.151544
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-------------------------------
input


SimulationType                MonteCarlo
NumberOfCycles                25000
NumberOfInitializationCycles  5000
PrintEvery                    1000

Forcefield                    ExampleZeolitesForceField
RemoveAtomNumberCodeFromLabel yes

Framework 0
FrameworkName MFI_SI
UnitCells 2 2 2
HeliumVoidFraction 0.29
ExternalTemperature 300.0
ExternalPressure 1e4 1e5

ComputeNumberOfMoleculesHistogram yes
WriteNumberOfMoleculesHistogramEvery 5000
NumberOfMoleculesHistogramSize 1100
NumberOfMoleculesRange 80

ComputeEnergyHistogram yes
WriteEnergyHistogramEvery 5000
EnergyHistogramSize 400
EnergyHistogramLowerLimit -110000
EnergyHistogramUpperLimit -20000

Component 0 MoleculeName             methane
            MoleculeDefinition       ExampleDefinitions
            TranslationProbability   0.5
            ReinsertionProbability   0.5
            SwapProbability          1.0
            CreateNumberOfMolecules  0

----------------
output_...

Compiler and run-time data
===========================================================================
RASPA 2.0.45
Compiled as a 64-bits application
Compiler: gcc Apple LLVM 12.0.5 (clang-1205.0.22.9)
Compile Date = May 18 2021, Compile Time = 12:54:12

Tue May 18 12:55:50 2021
Simulation started on Tuesday, May 18.
The start time was 12:55 PM.

Cpu data:    x86_64
Cpu Model:   MacPro7,1
Host name:   MacPro.local
OS release:  20.4.0
OS type:     Darwin
OS version:  20E232


Simulation
===========================================================================
Dimensions: 3
Random number seed: 1621335350
RASPA directory set to: /Users/dubbelda/RASPA/simulations/
String appended to output-files:
Number of cycles: 25000
Number of initializing cycles: 5000
Number of equilibration cycles: 0
Print every: 1000
Rectangular boundary condition applied
Timestep: 0.000500
        Degrees of freedom:                        0
        Translational Degrees of freedom:          0
        Rotational Degrees of freedom:             0
        Degrees of freedom Framework:              0
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What should I change in the input file? or what am I doing wrong?

Thank you in advance for any help