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Pass time step and temperature as function arguments #4264

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merged 9 commits into from
May 28, 2021

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jngrad
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@jngrad jngrad commented May 27, 2021

Fixes #4247, partial fix for #2628

Description of changes:

  • reduce usage of the temperature and time_step globals
  • combine the int fluidstep and double fluidstep static globals into a single static global
  • only increment LB RNG during LB integration (changes the thermalization random sequence when tau != time_step)
  • reduce code duplication, replace raw pointers by references, improve separation of concerns

@RudolfWeeber
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RudolfWeeber commented May 28, 2021 via email

@KaiSzuttor
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KaiSzuttor commented May 28, 2021

I think it’s unit conversion. dt^2/agrid is the conversion factor for a force, I guess. The particle force is stored in MD units on the GPU, so the conversion from LB units has to happen somewhere. But the details of LBGPU-uints are a mystery to me. This will only get disentangled with the switch to Walberla, I guess.

ah I thought that I once had removed almost all MD units. But probably only from the CPU version.

@jngrad jngrad added the automerge Merge with kodiak label May 28, 2021
@kodiakhq kodiakhq bot merged commit 6d93c8d into espressomd:python May 28, 2021
@jngrad jngrad deleted the fix-4247 branch May 28, 2021 15:43
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Add time step and kT as parameters to components that use them
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