... | @@ -21,6 +21,9 @@ If a pair of atoms is "close" (within the *pair_style* cutoff distance), it prod |
... | @@ -21,6 +21,9 @@ If a pair of atoms is "close" (within the *pair_style* cutoff distance), it prod |
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If atoms aren't within the cutoff distance, these become *long-range* interactions in "reciprocal space" (FFT domain).
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If atoms aren't within the cutoff distance, these become *long-range* interactions in "reciprocal space" (FFT domain).
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The `PairLJCharmmCoulLong::compute` computes short-range interactions.
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The `PairLJCharmmCoulLong::compute` computes short-range interactions.
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LAMMPS uses 64-bit `double` precision numbers for floating point calculations and 32-bit `int` numbers for integer computations.
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This can become somewhat of an issue when using the
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- **Specialization**: calls to subroutines inside compute only happen on the first and last iteration
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- **Specialization**: calls to subroutines inside compute only happen on the first and last iteration
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- Data structures: in which classes is the information about atoms (position, force) stored, how? array of pointer to array
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- Data structures: in which classes is the information about atoms (position, force) stored, how? array of pointer to array
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- **Structure of the code** - present the flowchart, show the different code paths: do-nothing, fast, slow...
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- **Structure of the code** - present the flowchart, show the different code paths: do-nothing, fast, slow...
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