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Copy file name to clipboardexpand all lines: docs/src/LowLevel.md
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Number of batches for cell list construction: 8
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Number of batches for function mapping: 32
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```
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The construction of the cell lists is performed by creating copies of the data, and currently does not scale very well. Thus, no more than 8 batches are used by default, to avoid delays associated to data copying and gargabe collection. The number of batches of the mapping function uses an heuristic which currently limits somewhat the number of batches for small systems, when the overhead of spawning tasks is greater than the computation.
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The construction of the cell lists is performed by creating copies of the data, and currently does not scale very well. Thus, no more than 8 batches are used by default, to avoid delays associated to data copying and garbage collection. The number of batches of the mapping function uses an heuristic which currently limits somewhat the number of batches for small systems, when the overhead of spawning tasks is greater than the computation.
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Using more batches than threads for the function mapping is effective most times in avoiding uneven workload, but it may be a problem if the output to be reduced is too large, as the threaded version of the output contains `nbatches` copies of the output.
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Using less batches than the number of threads also allows the efficient use of nested multi-threading, as the computations will only use the number of threads required, leaving the other threads available for other tasks.
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Copy file name to clipboardexpand all lines: docs/src/PeriodicSystems.md
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## Potential energy example
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!!! note
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The `output` of the `CellListMap` computation may be of any kind. Most commonly, it is an energy, a set of forces, or other data type that can be represented either as a number, an array of numbers, or an array of vectors (`SVectors` in particular), such as arrays of forces.
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The `output` of the `CellListMap` computation may be of any kind. Most commonly, it is an energy, a set of forces, or other data type that can be represented either as a number, an array of numbers, or an array of vectors (`SVectors` in particular), such as an arrays of forces.
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Additionally, the properties are frequently additive (the energy is the sum of the energy of the particles, or the forces are added by summation).
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### Updating coordinates
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The coordinates can be updated (mutated, or the array of coordinates can change in size by pushing or deleting particles), simply by directly acessing the `xpositions` field of the system. The `xpositions` array is a `Vector` of `SVector` (from `StaticArrays`), with coordinates copied from the input array provided. Thus, the coordinates in the `PeriodicSystem` structure must be updated independently of updates in the original array of coordinates.
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The coordinates can be updated (mutated, or the array of coordinates can change in size by pushing or deleting particles), simply by directly accessing the `xpositions` field of the system. The `xpositions` array is a `Vector` of `SVector` (from `StaticArrays`), with coordinates copied from the input array provided. Thus, the coordinates in the `PeriodicSystem` structure must be updated independently of updates in the original array of coordinates.
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Let us exemplify the interface with the computation of forces:
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`nbatches` keyword parameter of the `PeriodicSystem` constructor.
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By default, the number of batches is defined as heuristic function
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dependent on the number of particles, and possibly returns optimal
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values in most cases. For a detailed dicussion about this parameter,
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values in most cases. For a detailed discussion about this parameter,
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see [Number of batches](@ref Number-of-batches).
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For example, to set the number of batches for cell list calculation
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forces[j] -= dudr
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return forces
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end
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# Function that initializes the system: it is preferrable to initialize
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# Function that initializes the system: it is preferable to initialize
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# the system outside the function that performs the simulation, because
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# the system (data)type is defined on initialization. Initializing it outside
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# the simulation function avoids possible type-instabilities.
Copy file name to clipboardexpand all lines: docs/src/ecosystem.md
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)
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return sum_sqr
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end
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sum_sqr (generic function with 1 method)
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```
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Note that we allow `cutoff` and `sides` to be converted to the same type of the input `x` of the function. For a simple call to the function this is inconsequential:
Copy file name to clipboardexpand all lines: docs/src/index.md
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### Cutoff-delimited neighbor lists
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The user might be more confortable in using the package to compute the list of neighboring particles. A custom interface for this application is provided though the [Neighbor lists](@ref) interface.
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The user might be more comfortable in using the package to compute the list of neighboring particles. A custom interface for this application is provided though the [Neighbor lists](@ref) interface.
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Note that, in general, neighbor lists are used to compute other pairwise dependent properties, and these can be, in principle, computed directly with `CellListMap` without the need to compute or store the lists of neighbors.
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