Author Topic: The input file for the system with large numbers of atoms  (Read 80 times)

xiaoboy

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The input file for the system with large numbers of atoms
« on: December 30, 2021, 10:15:30 AM »
Dear friends

I am trying to calculate a system with about 3000 atoms. However the simulation crashed with Segmentation fault.
The simulation will be normally terminated for the system with less atoms.
The attachment is the cif file for my simulation, and my simulation.input file is as following:
Could anyone help me solve this issue, Do I need to modify this input file?
Thanks very much!

SimulationType                MonteCarlo
NumberOfCycles                20000
NumberOfInitializationCycles  20000
PrintEvery                    1000
RestartFile                   no

ChargeMethod                  Ewald
EwaldPrecision                1e-6
Forcefield                    local
CutOffVDW                     13.0
RemoveAtomNumberCodeFromLabel no
ChargeFromChargeEquilibration           yes
Movies                 no

Framework             0
FrameworkName 1201
UnitCells             2  2  1
HeliumVoidFraction 0.294706
ExternalTemperature   298
ExternalPressure      100000
PrintForcefieldToOutput No
PrintPseudoAtomsToOutput No
PrintMoleculeDefinitionToOutput No


Component 0 MoleculeName              M1
            StartingBead              0
            MoleculeDefinition        local
            IdealGasRosenbluthWeight  1
            TranslationProbability    1.0
            RotationProbability       1.0
            ReinsertionProbability    1.0
            CBMCProbability           1.0
            IdentityChangeProbability 1.0
              NumberOfIdentityChanges 2
              IdentityChangesList     0 1
            SwapProbability           1.0
            CreateNumberOfMolecules   0
            MolFraction 0.9

Component 1 MoleculeName              M2
            StartingBead              0
            MoleculeDefinition        local
            IdealGasRosenbluthWeight  1
            TranslationProbability    1.0
            RotationProbability       1.0
            ReinsertionProbability    1.0
            CBMCProbability           1.0
            IdentityChangeProbability 1.0
              NumberOfIdentityChanges 2
              IdentityChangesList     0 1
            SwapProbability           1.0
            CreateNumberOfMolecules   0
            MolFraction 0.1