| ... | @@ -22,7 +22,7 @@ If atoms aren't within the cutoff distance, these become *long-range* interactio |
... | @@ -22,7 +22,7 @@ If atoms aren't within the cutoff distance, these become *long-range* interactio |
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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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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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This can become somewhat of an issue with the `jlist` array, which is an array of `int`s which act as indexes of `x` and
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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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