ParticleMeshEwald

A lightweight implementation of Particle Mesh Ewald method for computing the electrostatic energy of a system of particles with triply periodic boundary conditions. Long range part is computed with FINUFFT.jl, short range part is computed with a direct summation with CellListMap.jl and KernelAbstractions.jl.

Usage

using ParticleMeshEwald

pme = PME(alpha, (Lx, Ly, Lz), s, N)

x = rand(N)
y = rand(N)
z = rand(N)
q = ComplexF64.(rand(N) .- sum(rand(N)) / N)

E = energy(pme, x, y, z, q)

Performance

Benchmark results on a Xeon Gold 6234 CPU @ 3.30GHz with 32 cores (see benchmark/cpu_info.txt). Data generated by julia -t auto -p benchmark benchmark/pme_benchmark.jl.