search

ls1mardyn / ls1-mardyn

ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
http://www.ls1-mardyn.de
Other
28 stars 15 forks source link

Wrong input parsing of static irregular domain decomposition #324

Closed HomesGH closed 3 months ago

HomesGH commented 4 months ago

Describe the bug The reading of the csv file associated with the static irregular domain decomposition does not work properly when using e.g. the following csv file:

51,51,40,30,30,40,55

The complete config xml can be found here. It was taken and modified from the injection scenario.

This results in

INFO:   20240609T125839 0.002744 [0]    Weights for axis 0: 51 51 40 30 30 40 55 55 
INFO:   20240609T125839  0.00275 [0]    Weights for axis 1: 55 
INFO:   20240609T125839 0.002756 [0]    Weights for axis 2: 55

Also note, that the last 55 seems to be read twice for axis 0.

I would suggest that the weights are specified directly in the xml, e.g.

<parallelisation type="StaticIrregDomainDecomposition">
    <subdomainWeightsCSV>
        <x>1,2,1</x>
        <y>1,1</y>
        <z>1,3</z>
    </subdomainWeightsCSV>
</parallelisation>

It can than be parsed with something like this.