What kind of cases can benefit a lot from pair_style of "table"?

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1

Hi all,

What kind of cases can benefit a lot from pair_style of “table”? It means the compute time can be greatly reduced by using pair_style of “table”.

Could you give me an example?

Greetings,
-Zhen

2

Hi all,

What kind of cases can benefit a lot from pair_style of “table”? It means the compute time can be greatly reduced by using pair_style of “table”.

Could you give me an example?

Any pair-wise additive potential with a force kernel, that requires “expensive” computations like pow(), log(), exp(), sin(), cos(), sqrt(). please keep in mind that a 12-6 Lennard-Jones force kernel can be implemented without any of those, just “fast” operations like multiplication and addition/subtraction and a single division. “greatly” is an inexact term, so it is impossible to give a specific answer since the degree of performance difference varies.

Any performance advantage can be had when a pair-wise additive potential does not have an accelerated/optimized pair_style variant while the table pair style has already been ported to KOKKOS, GPU, and USER-OMP

Axel,