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In this case small grid cells arise only near the boundary, and it is desirable to use a time step appropriate for the regular interior cells.
Further modifications to the system include the ability to use coolant-centered rather than fuel-centered channels, and the ability for TORT-TD to use a time step size that differs from that of CTF.
In order to use a time step of 0.2 fs, all covalent bonds were constrained using the LINCS algorithm [ 56].
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The model used a time step of 1 min, and an output interval of 10 min.
We used a time step of 0.25 fs as larger steps caused the system to be unstable.
In the computations, we have used a time step of 0.005 a.u. The DMC error bars are about 0.1 eV.
The solute transport simulations were carried out using a time step that varied between 1 and 600 s.
The new method permits to obtain the same accuracy as the splitting in time but by using a time step that is 10 times larger.
It should be noted here that the Manning method is able to provide an accurate result using a time step of 0.1t*.
This allows each population of particles to be brought into convergence separately using a time step size optimized for its particular motion.
The unsteady flow was calculated using a time step Δt = 0.1 s for both loading and hauling operations for the total time duration of 240 s (180 s for loading operation plus 60 s for hauling operation).
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