From deafd265fd75a6ed8892b171c26ca5415bdf5fea Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 09:26:37 +0100 Subject: [PATCH 01/11] feat: add verlet list struct --- src/neighbours.jl | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/src/neighbours.jl b/src/neighbours.jl index c737ba1..0666e14 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -375,3 +375,34 @@ function (linked_list::LinkedList)(system::Particles, i::Int) return LinkedIterator(neighbour_cells, linked_list.head, linked_list.list) end + + +# Verlet list + +"""Verlet-list neighbour list implementation. + +Uses a cell list to find all particles within rcut + dr. +Keeps an array of neighbour ids for each particle +""" +struct VerletList{T<:AbstractFloat, d} <: NeighbourList + cs::Vector{Int} + box::SVector{d,T} + ncells::NTuple{d,Int} + rcut::T + dr::T + neighbours::Vector{Vector{Int}} + neighbour_cells::Vector{Vector{Int}} +end + +"""Construct a `VerletList` neighbour list given box, cutoff `rcut`, cutoff padding `dr`, and number of particles `N`. +""" +function VerletList(box, rcut, dr, N) + cell = box ./ fld.(box, rcut + dr) + ncells = ntuple(a -> Int(box[a] / cell[a]), length(box)) + head = -ones(Int, prod(ncells)) + list = zeros(Int, N) + cs = zeros(Int, N) + neighbour_cells = build_neighbour_cells(ncells) + neighbours = Vector{Vector{Int}}(undef, N) + return LinkedList(cs, cell, ncells, rcut, dr, neighbour_cells) +end From 24dec2a129ef86e6fd704bfaeb9d4e867c4c7d4e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 09:59:06 +0100 Subject: [PATCH 02/11] feat: extend API to allow list parameters --- src/IO/IO.jl | 5 +++-- src/ParticlesMC.jl | 5 ++++- src/atoms.jl | 4 ++-- src/neighbours.jl | 54 ++++++++++++++++++++++++++++++++++++++++------ 4 files changed, 57 insertions(+), 11 deletions(-) diff --git a/src/IO/IO.jl b/src/IO/IO.jl index e4f6a43..92d7ccf 100644 --- a/src/IO/IO.jl +++ b/src/IO/IO.jl @@ -286,6 +286,7 @@ function load_chains(init_path; args=Dict(), verbose=false) if haskey(args, "list_type") && !isnothing(args["list_type"]) list_type = eval(Meta.parse(args["list_type"])) end + list_parameters = get(args, "list_parameters", nothing) verbose && println("Using $list_type as cell list type") # Create independent chains bool_molecule = :molecule in keys(config_dict[1]) @@ -293,9 +294,9 @@ function load_chains(init_path; args=Dict(), verbose=false) initial_molecule_array = broadcast_dict(config_dict, :molecule) initial_bond_array = broadcast_dict(config_dict, :bond) #initial_btype_array = broadcast_dict(config_dict, :btype) - chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, initial_bond_array[k], list_type=list_type) for k in eachindex(initial_position_array)] + chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, initial_bond_array[k], list_type=list_type, list_parameters=list_parameters) for k in eachindex(initial_position_array)] else - chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, list_type=list_type) for k in eachindex(initial_position_array)] + chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, list_type=list_type, list_parameters=list_parameters) for k in eachindex(initial_position_array)] end verbose && println("$(length(chains)) chains created") return chains diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index 4199345..0e23bd1 100644 --- a/src/ParticlesMC.jl +++ b/src/ParticlesMC.jl @@ -115,7 +115,7 @@ end export callback_energy #export nearest_image_distance export Model, GeneralKG, JBB, BHHP, SoftSpheres, KobAndersen, Trimer -export NeighbourList, LinkedList, CellList, EmptyList +export NeighbourList, LinkedList, CellList, EmptyList, VerletList export Atoms, Molecules export Displacement, DiscreteSwap, MoleculeFlip export fold_back, System @@ -153,6 +153,7 @@ ParticlesMC implemented in Comonicon. error("Configuration file '$config' does not exist in the current path.") end list_type = get(system, "list_type", "LinkedList") # optional field + list_parameters = get(system, "list_type", nothing) # optional field bonds = get(system, "bonds", nothing) # Extract simulation parameters @@ -173,6 +174,7 @@ ParticlesMC implemented in Comonicon. "density" => [density], "model" => [model], "list_type" => list_type, + "list_parameters" => list_parameters, "bonds" => bonds, )) else @@ -181,6 +183,7 @@ ParticlesMC implemented in Comonicon. "density" => [density], "model" => [model], "list_type" => list_type, + "list_parameters" => list_parameters, )) end algorithm_list = [] diff --git a/src/atoms.jl b/src/atoms.jl index f528a4c..04dcf55 100644 --- a/src/atoms.jl +++ b/src/atoms.jl @@ -37,14 +37,14 @@ Create an `Atoms` system, initialize its neighbour list, and compute initial ene constructs an `Atoms` instance, builds the neighbour list of type `list_type`, and computes the initial total energy (stored in `system.energy[1]`). """ -function System(position, species, density::T, temperature::T, model_matrix; list_type=EmptyList) where{T<:AbstractFloat} +function System(position, species, density::T, temperature::T, model_matrix; list_type=EmptyList, list_parameters=nothing) where{T<:AbstractFloat} @assert length(position) == length(species) N = length(position) d = length(Array(position)[1]) energy = Vector{T}(undef, 1) box = @SVector fill(T((N / density)^(1 / d)), d) maxcut = maximum([model.rcut for model in model_matrix]) - neighbour_list = list_type(box, maxcut, N) + neighbour_list = list_type(box, maxcut, N; list_parameters=list_parameters) species_list = isa(species[1], Integer) ? SpeciesList(species) : nothing system = Atoms(position, species, density, energy, temperature, model_matrix, N, d, box, neighbour_list, species_list) build_neighbour_list!(system) diff --git a/src/neighbours.jl b/src/neighbours.jl index 0666e14..6365005 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -18,7 +18,7 @@ struct EmptyList <: NeighbourList end """Construct an `EmptyList` (ignores box, rcut, N). """ -function EmptyList(box, rcut, N) +function EmptyList(box, rcut, N; list_parameters=nothing) return EmptyList() end @@ -114,7 +114,7 @@ end Cells are chosen so that their dimensions are at least `rcut`, and neighbour cells are precomputed. """ -function CellList(box::SVector{d,T}, rcut::T, N::Int) where {d,T<:AbstractFloat} +function CellList(box::SVector{d,T}, rcut::T, N::Int; list_parameters=nothing) where {d,T<:AbstractFloat} # Calculate cell dimensions ensuring they're >= rcut cell_box = @. box / floor(Int, box / rcut) @@ -233,7 +233,7 @@ end """Construct a `LinkedList` neighbour list given box, cutoff `rcut`, and number of particles `N`. """ -function LinkedList(box, rcut, N) +function LinkedList(box, rcut, N; list_parameters=nothing) cell = box ./ fld.(box, rcut) ncells = ntuple(a -> Int(box[a] / cell[a]), length(box)) head = -ones(Int, prod(ncells)) @@ -392,17 +392,59 @@ struct VerletList{T<:AbstractFloat, d} <: NeighbourList dr::T neighbours::Vector{Vector{Int}} neighbour_cells::Vector{Vector{Int}} + positions_at_last_update::Vector{SVector{d,T}} end """Construct a `VerletList` neighbour list given box, cutoff `rcut`, cutoff padding `dr`, and number of particles `N`. """ -function VerletList(box, rcut, dr, N) - cell = box ./ fld.(box, rcut + dr) +function VerletList(box, rcut, N; list_parameters=nothing) + cell = box ./ fld.(box, rcut + list_parameters["dr"]) ncells = ntuple(a -> Int(box[a] / cell[a]), length(box)) head = -ones(Int, prod(ncells)) list = zeros(Int, N) cs = zeros(Int, N) neighbour_cells = build_neighbour_cells(ncells) neighbours = Vector{Vector{Int}}(undef, N) - return LinkedList(cs, cell, ncells, rcut, dr, neighbour_cells) + positions_at_last_update = Vector{SVector{D,T}}(undef, N) + return VerletList(cs, cell, ncells, rcut, dr, neighbour_cells, positions_at_last_update) +end + +"""Populate `neighbour_list` (a `VerletList`) by constructing the list of neighbours for each particle. + +These neighbours are all particles within a distance `rcut` + `dr` +""" +function build_neighbour_list!(system::Particles, neighbour_list::VerletList) + # Populate cell list + for (i, position_i) in enumerate(system) + c = get_cell_index(position_i, neighbour_list) + neighbour_list.cs[i] = c + push!(neighbour_list.cells[c], i) # Directly append particle index + end + + # Now iterate over all pairs i,j, and see if they are within the cutoff + r_cutoff2 = (neighbour_list.rcut + neighbour_list.dr)^2 + for (i, position_i) in enumerate(system) + c = get_cell_index(position_i, neighbour_list) + neighbour_cells = neighbour_list.neighbour_cells[c] + # Scan the neighbourhood of cell mc (including itself) + # and from there scan atoms in cell c2 + for c2 in neighbour_cells + @inbounds for j in neighbour_list.cells[c2] + # Don't double count + if j < i + continue + end + position_j = get_position(system, j) + r2 = nearest_image_distance_squared(position_i, position_j, get_box(system)) + if r2 < r_cutoff2 + push!(neighbour_list.neighbours[i], j) + push!(neighbour_list.neighbours[j], i) + end + end + end + end + + neighbour_list.positions_at_last_update = copy(system.position) + + return nothing end From dc8964201d672e6924fe0833c0ef07660b21702d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 10:20:43 +0100 Subject: [PATCH 03/11] feat: api to create verlet list --- src/IO/IO.jl | 2 +- src/ParticlesMC.jl | 2 +- src/neighbours.jl | 22 ++++++++++++++-------- 3 files changed, 16 insertions(+), 10 deletions(-) diff --git a/src/IO/IO.jl b/src/IO/IO.jl index 92d7ccf..99fa477 100644 --- a/src/IO/IO.jl +++ b/src/IO/IO.jl @@ -2,7 +2,7 @@ module IO using ..ParticlesMC: Particles, Atoms, Molecules, System using ..ParticlesMC: fold_back, volume_sphere -using ..ParticlesMC: EmptyList, LinkedList, CellList +using ..ParticlesMC: EmptyList, LinkedList, CellList, VerletList using ..ParticlesMC: Model, GeneralKG, JBB, BHHP, SoftSpheres, KobAndersen, Trimer, LennardJones using Arianna using Distributions, LinearAlgebra, StaticArrays, Printf diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index 0e23bd1..f4774c0 100644 --- a/src/ParticlesMC.jl +++ b/src/ParticlesMC.jl @@ -153,7 +153,7 @@ ParticlesMC implemented in Comonicon. error("Configuration file '$config' does not exist in the current path.") end list_type = get(system, "list_type", "LinkedList") # optional field - list_parameters = get(system, "list_type", nothing) # optional field + list_parameters = get(system, "list_parameters", nothing) # optional field bonds = get(system, "bonds", nothing) # Extract simulation parameters diff --git a/src/neighbours.jl b/src/neighbours.jl index 6365005..992e4e3 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -388,25 +388,31 @@ struct VerletList{T<:AbstractFloat, d} <: NeighbourList cs::Vector{Int} box::SVector{d,T} ncells::NTuple{d,Int} + cells::Vector{Vector{Int}} # List of particles in each cell rcut::T dr::T neighbours::Vector{Vector{Int}} - neighbour_cells::Vector{Vector{Int}} + neighbour_cells::Vector{Vector{Int}} # List of neighbouring cells positions_at_last_update::Vector{SVector{d,T}} end """Construct a `VerletList` neighbour list given box, cutoff `rcut`, cutoff padding `dr`, and number of particles `N`. """ function VerletList(box, rcut, N; list_parameters=nothing) - cell = box ./ fld.(box, rcut + list_parameters["dr"]) + if list_parameters == nothing || !haskey(list_parameters, "dr") + error("Verlet list must have dr as a parameter") + end + dr = list_parameters["dr"] + cell = box ./ fld.(box, rcut + dr) ncells = ntuple(a -> Int(box[a] / cell[a]), length(box)) head = -ones(Int, prod(ncells)) list = zeros(Int, N) cs = zeros(Int, N) neighbour_cells = build_neighbour_cells(ncells) - neighbours = Vector{Vector{Int}}(undef, N) - positions_at_last_update = Vector{SVector{D,T}}(undef, N) - return VerletList(cs, cell, ncells, rcut, dr, neighbour_cells, positions_at_last_update) + neighbours = [Int[] for _ in 1:N] + positions_at_last_update = [zeros(SVector{length(box), typeof(box[1])}) for _ in 1:N] + cells = [Int[] for _ in 1:prod(ncells)] + return VerletList(cs, cell, ncells, cells, rcut, dr, neighbours, neighbour_cells, positions_at_last_update) end """Populate `neighbour_list` (a `VerletList`) by constructing the list of neighbours for each particle. @@ -414,7 +420,7 @@ end These neighbours are all particles within a distance `rcut` + `dr` """ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) - # Populate cell list + # Populate cell list for (i, position_i) in enumerate(system) c = get_cell_index(position_i, neighbour_list) neighbour_list.cs[i] = c @@ -442,9 +448,9 @@ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) end end end - end - neighbour_list.positions_at_last_update = copy(system.position) + neighbour_list.positions_at_last_update[i] = copy(position_i) + end return nothing end From f8f832891b09302c3399e4cfcf963970ecf1472b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 10:24:01 +0100 Subject: [PATCH 04/11] feat: full verlet list api --- src/neighbours.jl | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/src/neighbours.jl b/src/neighbours.jl index 992e4e3..844772a 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -415,6 +415,14 @@ function VerletList(box, rcut, N; list_parameters=nothing) return VerletList(cs, cell, ncells, cells, rcut, dr, neighbours, neighbour_cells, positions_at_last_update) end +"""Calling a VerletList objects return an object which can be iterated upon. + +This iteration will return the indices of the neighbours of particle i. +""" +function (verlet_list::VerletList)(::Particles, i::Int) + return (j for j in verlet_list.neighbours[i]) +end + """Populate `neighbour_list` (a `VerletList`) by constructing the list of neighbours for each particle. These neighbours are all particles within a distance `rcut` + `dr` @@ -454,3 +462,8 @@ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) return nothing end + + +function update_neighbour_list!(system::Particles, i::Int, neighbour_list::VerletList) + return nothing +end From 4e04bc88dadb79af8bd49653182519d2361dec3f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 10:43:12 +0100 Subject: [PATCH 05/11] test: add potential energy test for initial verlet list --- src/molecules.jl | 2 +- test/runtests.jl | 14 ++++++++------ 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/src/molecules.jl b/src/molecules.jl index f174424..33b2419 100644 --- a/src/molecules.jl +++ b/src/molecules.jl @@ -73,7 +73,7 @@ Arguments Returns - `Molecules` instance with neighbour list built and `energy[1]` set. """ -function System(position, species, molecule, density::T, temperature::T, model_matrix, bonds; molecule_species=nothing, list_type=EmptyList) where {T<:AbstractFloat} +function System(position, species, molecule, density::T, temperature::T, model_matrix, bonds; molecule_species=nothing, list_type=EmptyList, list_parameters=nothing) where {T<:AbstractFloat} @assert length(position) == length(species) N = length(position) Nmol = length(unique(molecule)) diff --git a/test/runtests.jl b/test/runtests.jl index 2b0f915..1315e69 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,15 +14,17 @@ using Pkg ENV["PATH"] = ENV["PATH"] * path_sep * julia_bin @test success(`bash -c "command -v particlesmc"`) @test success(`particlesmc params.toml`) -end +end @testset "Potential energy test" begin # Test inital configuration chains_el = load_chains("config_0.exyz", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "EmptyList")) chains_ll = load_chains("config_0.lmp", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "LinkedList")) + chains_vl = load_chains("config_0.lmp", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "VerletList", "list_parameters" => Dict("dr" => 0.1))) system_el = chains_el[1] system_ll = chains_ll[1] + system_vl = chains_vl[1] @test system_el.N == system_ll.N @test system_el.d == system_ll.d @test system_el.temperature == system_ll.temperature @@ -30,8 +32,10 @@ end @test all.(system_el.species == system_ll.species) energy_el = system_el.energy[1] / length(system_el) energy_ll = system_ll.energy[1] / length(system_ll) + energy_vl = system_vl.energy[1] / length(system_vl) @test isapprox(energy_el, -2.676832, atol=1e-6) @test isapprox(energy_ll, -2.676832, atol=1e-6) + @test isapprox(energy_vl, -2.676832, atol=1e-6) # Test simulation energy M = 1 @@ -63,7 +67,7 @@ end path_el = "data/noswap/empty_list/" simulation = Simulation(chains_el, algorithm_list, steps; path=path_el, verbose=true) run!(simulation) - + ## Linked List simulation chains_ll = [deepcopy(system_ll)] path_ll = "data/noswap/linked_list/" @@ -100,7 +104,7 @@ end path_el = "data/swap/empty_list/" simulation = Simulation(chains_el, algorithm_list, steps; path=path_el, verbose=true) run!(simulation) - + ## Linked List simulation chains_ll = [deepcopy(system_ll)] path_ll = "data/swap/linked_list/" @@ -162,7 +166,7 @@ end path_el = "data/noswap/empty_list/" simulation = Simulation(chains_el, algorithm_list, steps; path=path_el, verbose=true) run!(simulation) - + ## Linked List simulation chains_ll = [deepcopy(system_ll)] path_ll = "data/noswap/linked_list/" @@ -177,5 +181,3 @@ end @test isapprox(energy_el, energy_ll, atol=1e-6) end - - From b7d3072d6479612392bb02b22794edeb00e8f472 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 13:38:49 +0100 Subject: [PATCH 06/11] feat: implement verlet list update --- src/neighbours.jl | 75 ++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 74 insertions(+), 1 deletion(-) diff --git a/src/neighbours.jl b/src/neighbours.jl index 844772a..d0ae00d 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -391,6 +391,7 @@ struct VerletList{T<:AbstractFloat, d} <: NeighbourList cells::Vector{Vector{Int}} # List of particles in each cell rcut::T dr::T + dr2o4::T neighbours::Vector{Vector{Int}} neighbour_cells::Vector{Vector{Int}} # List of neighbouring cells positions_at_last_update::Vector{SVector{d,T}} @@ -412,7 +413,7 @@ function VerletList(box, rcut, N; list_parameters=nothing) neighbours = [Int[] for _ in 1:N] positions_at_last_update = [zeros(SVector{length(box), typeof(box[1])}) for _ in 1:N] cells = [Int[] for _ in 1:prod(ncells)] - return VerletList(cs, cell, ncells, cells, rcut, dr, neighbours, neighbour_cells, positions_at_last_update) + return VerletList(cs, cell, ncells, cells, rcut, dr, (dr^2)/4, neighbours, neighbour_cells, positions_at_last_update) end """Calling a VerletList objects return an object which can be iterated upon. @@ -464,6 +465,78 @@ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) end +"""Update particle `i` moving from cell `c` to cell `c2` in a `VerletList`. + +Performs an in-place removal from the old cell and appends to the new one. +""" +function update_cell_list!(i, c, c2, neighbour_list::VerletList) + # Remove from old cell using in-place filter + filter!(x -> x != i, neighbour_list.cells[c]) + # Add to new cell + push!(neighbour_list.cells[c2], i) + # Update particle's cell index + neighbour_list.cs[i] = c2 + return nothing +end + +"""Return the old and new cell indices for particle `i` in `neighbour_list` (VerletList). + +Used to detect whether a particle has moved between cells. +""" +function old_new_cell(system::Particles, i, neighbour_list::VerletList) + c = neighbour_list.cs[i] + # New cell index + mc2 = get_cell(get_position(system, i), neighbour_list) + c2 = cell_index(neighbour_list, mc2) + return c, c2 +end + + function update_neighbour_list!(system::Particles, i::Int, neighbour_list::VerletList) + # Check if particle moved for more than half of dr since last update + position_i = get_position(system, i) + # WARNING: assumes that positions are never wrapped + dx = position_i - neighbour_list.positions_at_last_update[i] + if sum(abs2, dx) < neighbour_list.dr2o4 + return nothing + end + + # Need to recompute neighbour list for the particle + # Alternatively, we could redo everything and reset all positions, unclear which one is the fastest + + # First, remove i for all other lists + for j in neighbour_list.neighbours[i] + # no idea what the fastest way to do this is + # TODO: benchmark against filter from update_cell_list + deleteat!(neighbour_list.neighbours[j], neighbour_list.neighbours[j] .== i) + end + neighbour_list.neighbours[i] = Int[] + + # Update i's cell if needed + c, c2 = old_new_cell(system, i, neighbour_list) + if c != c2 + update_cell_list!(i, c, c2, neighbour_list) + end + + # Then, recreate list for i + r_cutoff2 = (neighbour_list.rcut + neighbour_list.dr)^2 + c = get_cell_index(position_i, neighbour_list) + neighbour_cells = neighbour_list.neighbour_cells[c] + for c2 in neighbour_cells + @inbounds for j in neighbour_list.cells[c2] + if i == j + continue + end + position_j = get_position(system, j) + r2 = nearest_image_distance_squared(position_i, position_j, get_box(system)) + if r2 < r_cutoff2 + push!(neighbour_list.neighbours[i], j) + push!(neighbour_list.neighbours[j], i) + end + end + end + + neighbour_list.positions_at_last_update[i] = copy(position_i) + return nothing end From b08075beebee7616d78ca23c73a68497b964d6fa Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 14:08:40 +0100 Subject: [PATCH 07/11] fix: do not self interact --- src/neighbours.jl | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/neighbours.jl b/src/neighbours.jl index d0ae00d..b85e302 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -429,7 +429,7 @@ end These neighbours are all particles within a distance `rcut` + `dr` """ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) - # Populate cell list + # Populate cell list for (i, position_i) in enumerate(system) c = get_cell_index(position_i, neighbour_list) neighbour_list.cs[i] = c @@ -446,7 +446,7 @@ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) for c2 in neighbour_cells @inbounds for j in neighbour_list.cells[c2] # Don't double count - if j < i + if j <= i continue end position_j = get_position(system, j) @@ -505,9 +505,8 @@ function update_neighbour_list!(system::Particles, i::Int, neighbour_list::Verle # Alternatively, we could redo everything and reset all positions, unclear which one is the fastest # First, remove i for all other lists - for j in neighbour_list.neighbours[i] - # no idea what the fastest way to do this is - # TODO: benchmark against filter from update_cell_list + @inbounds for j in neighbour_list.neighbours[i] + # TODO: benchmark against filter deleteat!(neighbour_list.neighbours[j], neighbour_list.neighbours[j] .== i) end neighbour_list.neighbours[i] = Int[] From fa345c09e1022dc27c04cd5e1c5860b8a0527fda Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 14:09:00 +0100 Subject: [PATCH 08/11] test: add verlet list trajectory --- test/data/noswap/empty_list/acceptance.dat | 50 + test/data/noswap/empty_list/energy.dat | 50 + test/data/noswap/empty_list/summary.log | 42 + .../empty_list/trajectories/1/lastframe.exyz | 6004 + .../trajectories/1/lastframe.lammpstrj | 1299 + .../empty_list/trajectories/1/trajectory.exyz | 150100 +++++++++++++++ test/data/noswap/linked_list/acceptance.dat | 50 + test/data/noswap/linked_list/energy.dat | 50 + test/data/noswap/linked_list/summary.log | 42 + .../linked_list/trajectories/1/lastframe.exyz | 6004 + .../trajectories/1/lastframe.lammpstrj | 1299 + .../trajectories/1/trajectory.exyz | 150100 +++++++++++++++ test/data/noswap/verlet_list/acceptance.dat | 50 + test/data/noswap/verlet_list/energy.dat | 50 + test/data/noswap/verlet_list/summary.log | 42 + .../trajectories/1/lastframe.lammpstrj | 1299 + .../trajectories/1/trajectory.exyz | 64600 +++++++ test/data/swap/empty_list/acceptance.dat | 50 + test/data/swap/empty_list/energy.dat | 50 + test/data/swap/empty_list/summary.log | 52 + test/data/swap/linked_list/acceptance.dat | 50 + test/data/swap/linked_list/energy.dat | 50 + test/data/swap/linked_list/summary.log | 52 + .../KA2D_distribution/acceptance.dat | 11 + .../particles/KA2D_distribution/energy.dat | 11 + .../particles/KA2D_distribution/summary.log | 42 + test/runtests.jl | 11 +- 27 files changed, 381509 insertions(+), 1 deletion(-) create mode 100644 test/data/noswap/empty_list/acceptance.dat create mode 100644 test/data/noswap/empty_list/energy.dat create mode 100644 test/data/noswap/empty_list/summary.log create mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.exyz create mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.lammpstrj create mode 100644 test/data/noswap/empty_list/trajectories/1/trajectory.exyz create mode 100644 test/data/noswap/linked_list/acceptance.dat create mode 100644 test/data/noswap/linked_list/energy.dat create mode 100644 test/data/noswap/linked_list/summary.log create mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.exyz create mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.lammpstrj create mode 100644 test/data/noswap/linked_list/trajectories/1/trajectory.exyz create mode 100644 test/data/noswap/verlet_list/acceptance.dat create mode 100644 test/data/noswap/verlet_list/energy.dat create mode 100644 test/data/noswap/verlet_list/summary.log create mode 100644 test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj create mode 100644 test/data/noswap/verlet_list/trajectories/1/trajectory.exyz create mode 100644 test/data/swap/empty_list/acceptance.dat create mode 100644 test/data/swap/empty_list/energy.dat create mode 100644 test/data/swap/empty_list/summary.log create mode 100644 test/data/swap/linked_list/acceptance.dat create mode 100644 test/data/swap/linked_list/energy.dat create mode 100644 test/data/swap/linked_list/summary.log create mode 100644 test/data/test/particles/KA2D_distribution/acceptance.dat create mode 100644 test/data/test/particles/KA2D_distribution/energy.dat create mode 100644 test/data/test/particles/KA2D_distribution/summary.log diff --git a/test/data/noswap/empty_list/acceptance.dat b/test/data/noswap/empty_list/acceptance.dat new file mode 100644 index 0000000..002224c --- /dev/null +++ b/test/data/noswap/empty_list/acceptance.dat @@ -0,0 +1,50 @@ +0 [NaN] +1 [0.297] +2 [0.299] +4 [0.30975] +8 [0.3055] +9 [0.30507407407407405] +10 [0.3053666666666667] +12 [0.3059722222222222] +16 [0.3054375] +17 [0.30554901960784314] +18 [0.3046111111111111] +20 [0.30475] +24 [0.3061388888888889] +25 [0.30621333333333334] +26 [0.3061923076923077] +28 [0.30723809523809525] +32 [0.3073020833333333] +33 [0.30722222222222223] +34 [0.3073235294117647] +36 [0.3076388888888889] +40 [0.308175] +41 [0.308130081300813] +42 [0.3077857142857143] +44 [0.3076515151515152] +48 [0.3078194444444444] +49 [0.307578231292517] +50 [0.30728666666666665] +52 [0.30775] +56 [0.30749404761904764] +57 [0.3073801169590643] +58 [0.3072988505747126] +60 [0.30701666666666666] +64 [0.3063958333333333] +65 [0.30646666666666667] +66 [0.3066515151515152] +68 [0.3068578431372549] +72 [0.3071203703703704] +73 [0.3071506849315068] +74 [0.3070945945945946] +76 [0.307] +80 [0.3071875] +81 [0.3071769547325103] +82 [0.30708943089430896] +84 [0.30715476190476193] +88 [0.30729545454545454] +89 [0.3072134831460674] +90 [0.30723333333333336] +92 [0.3071557971014493] +96 [0.30689930555555556] +100 [0.30691] diff --git a/test/data/noswap/empty_list/energy.dat b/test/data/noswap/empty_list/energy.dat new file mode 100644 index 0000000..aa74c46 --- /dev/null +++ b/test/data/noswap/empty_list/energy.dat @@ -0,0 +1,50 @@ +0 25.65865662277199 +1 25.62069928005457 +2 25.61535842787062 +4 25.6294769293771 +8 25.694332221757428 +9 25.670256010269533 +10 25.670848694895284 +12 25.64544867214056 +16 25.661513032900803 +17 25.68839736627665 +18 25.640164307726955 +20 25.672913960412707 +24 25.698098065239684 +25 25.72136470090983 +26 25.69794679711506 +28 25.6978265934935 +32 25.703696543969553 +33 25.713515497432336 +34 25.720253832087696 +36 25.7226330933922 +40 25.706248750810467 +41 25.683473732833246 +42 25.67100545680017 +44 25.670733954971478 +48 25.695417296185763 +49 25.654110199497396 +50 25.68073630144484 +52 25.673978140193668 +56 25.645469686581418 +57 25.62795955466004 +58 25.603564600669756 +60 25.594838439235073 +64 25.594227854908297 +65 25.591211265087413 +66 25.607560288640045 +68 25.642138162799096 +72 25.62323368072751 +73 25.629821617963884 +74 25.64902544265567 +76 25.617809955257684 +80 25.617321354335573 +81 25.605426889921283 +82 25.59343362880215 +84 25.591261159160204 +88 25.638042877569557 +89 25.626720760575562 +90 25.637507152436 +92 25.651416680189346 +96 25.623294319683044 +100 25.5920963460837 diff --git a/test/data/noswap/empty_list/summary.log b/test/data/noswap/empty_list/summary.log new file mode 100644 index 0000000..0f1dbd2 --- /dev/null +++ b/test/data/noswap/empty_list/summary.log @@ -0,0 +1,42 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:05:58.488 + +System: + Number of particles: 3000 + Dimensions: 3 + Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] + Density: 1.2000000000000004 + Temperature: 2.0 + Neighbour list: EmptyList + +Algorithms: + Metropolis + Calls: 100 + MC steps per simulation step: 3000 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 1.0 + StoreCallbacks + Calls: 49 + StoreTrajectories + Calls: 49 + StoreLastFrames + Calls: 1 + PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 39.818533892 s + Simulation size: 4.978376388549805 MB + Status: Completed on 2026-01-26T14:06:38.526 diff --git a/test/data/noswap/empty_list/trajectories/1/lastframe.exyz b/test/data/noswap/empty_list/trajectories/1/lastframe.exyz new file mode 100644 index 0000000..e28ad2b --- /dev/null +++ b/test/data/noswap/empty_list/trajectories/1/lastframe.exyz @@ -0,0 +1,6004 @@ +3000 +Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=100 +1 1 7.752530 6.439119 5.544141 +1 2 8.553459 6.413721 5.852732 +1 3 8.371388 5.863330 5.067353 +2 1 8.772256 8.705862 2.662588 +2 2 9.227526 9.425911 2.348128 +2 3 9.108483 8.791102 1.610244 +3 1 7.754405 9.193679 5.226883 +3 2 7.414299 9.433532 5.948297 +3 3 8.115037 8.714767 5.876142 +4 1 3.568273 9.129274 9.744373 +4 2 3.610567 9.765454 9.180225 +4 3 3.687221 8.827908 8.890412 +5 1 5.032597 4.015463 7.508397 +5 2 5.522744 3.343628 7.510418 +5 3 4.529922 3.225529 7.450861 +6 1 1.435323 4.559448 2.951177 +6 2 2.131922 3.956631 3.170525 +6 3 1.317531 3.674326 2.698466 +7 1 6.613545 6.895479 1.628027 +7 2 5.884351 7.338382 1.353160 +7 3 5.868914 6.324736 1.521835 +8 1 6.802741 3.425356 7.885997 +8 2 7.499730 3.115295 8.475928 +8 3 6.525258 2.972318 8.682255 +9 1 5.752363 4.649597 5.979690 +9 2 5.714111 5.444563 5.617099 +9 3 4.974290 4.810402 5.508792 +10 1 10.892745 3.927649 6.970127 +10 2 10.847924 3.666326 7.796313 +10 3 10.478905 3.136954 7.057904 +11 1 4.982655 2.502461 8.929907 +11 2 4.426838 2.211571 9.570432 +11 3 4.211797 1.858837 8.742608 +12 1 5.040656 12.925917 1.155353 +12 2 5.694732 13.593185 1.476802 +12 3 5.704634 13.443117 0.554306 +13 1 9.133041 6.291838 9.098025 +13 2 8.846434 6.301804 9.981745 +13 3 8.731086 5.493460 9.278819 +14 1 2.790365 6.859111 5.761843 +14 2 2.449958 7.758236 5.830882 +14 3 2.047231 7.038309 5.160643 +15 1 10.813601 2.322982 4.791006 +15 2 11.517306 2.630317 4.358469 +15 3 11.331112 1.675468 4.282286 +16 1 0.657502 5.147336 10.813510 +16 2 0.789151 4.790252 9.942361 +16 3 0.835903 4.107587 10.657971 +17 1 10.346766 8.900303 3.920663 +17 2 11.137635 8.464462 3.675962 +17 3 10.335926 7.982698 4.135721 +18 1 4.682493 7.083583 8.904557 +18 2 4.881274 7.732078 8.298878 +18 3 5.294483 6.853534 8.233288 +19 1 4.095276 1.998254 0.482691 +19 2 4.233046 1.039144 0.627140 +19 3 4.960578 1.639117 0.168852 +20 1 10.487454 12.005364 2.505799 +20 2 11.131598 12.627490 2.235861 +20 3 10.378388 12.607289 1.665084 +21 1 8.718359 3.240895 5.212143 +21 2 9.318636 3.566161 4.701041 +21 3 8.573364 3.010969 4.316041 +22 1 11.820859 9.938820 10.132150 +22 2 12.310401 9.616354 9.488462 +22 3 11.422241 9.195991 9.719467 +23 1 4.994326 0.528732 2.136055 +23 2 5.232143 0.918791 2.981933 +23 3 5.675810 0.154439 2.569535 +24 1 13.330087 5.134001 10.558447 +24 2 13.566048 4.580821 11.204474 +24 3 12.601189 4.652799 11.011400 +25 1 8.647646 10.618963 0.916225 +25 2 8.531355 10.341209 1.793171 +25 3 8.994243 9.752216 1.166408 +26 1 9.822836 1.543716 7.865710 +26 2 10.006561 1.552564 8.773141 +26 3 9.303736 0.919603 8.304717 +27 1 12.814521 6.524504 12.849100 +27 2 12.009186 6.588116 13.175876 +27 3 12.153229 5.798847 12.458135 +28 1 12.682560 9.562657 6.002725 +28 2 13.003868 10.411168 5.785370 +28 3 12.520190 10.202294 6.604582 +29 1 10.567840 8.401880 5.173363 +29 2 9.967913 8.946440 5.590488 +29 3 9.769116 8.545596 4.687371 +30 1 0.572040 9.559646 7.624785 +30 2 1.362367 9.867366 7.816644 +30 3 1.202604 9.013497 7.265442 +31 1 4.448861 7.563679 12.157147 +31 2 4.123996 6.749671 12.078865 +31 3 4.081588 7.302851 11.270829 +32 1 6.482047 0.944458 6.532960 +32 2 6.803058 1.703666 6.151427 +32 3 6.276968 1.051760 5.629450 +33 1 13.312422 10.293927 0.539556 +33 2 0.422479 10.706764 -0.006146 +33 3 13.146715 10.306095 13.217798 +34 1 3.564284 4.213175 12.198938 +34 2 4.027114 4.398107 11.285954 +34 3 3.359824 3.714602 11.284149 +35 1 4.329783 8.480363 9.984476 +35 2 4.493753 9.396601 10.032909 +35 3 4.999273 8.823186 9.377625 +36 1 6.704361 1.921235 10.367409 +36 2 7.131236 2.661355 10.599021 +36 3 6.414198 2.694341 9.926596 +37 1 3.877425 1.457213 7.155627 +37 2 3.915273 1.139923 7.952172 +37 3 3.422433 0.674498 7.264446 +38 1 10.290594 12.518377 9.686441 +38 2 11.170692 12.761538 9.674812 +38 3 10.968701 11.826459 9.689594 +39 1 8.731496 11.410089 11.877296 +39 2 8.714762 10.612579 12.228329 +39 3 7.994179 10.815331 11.624809 +40 1 8.089072 4.798472 5.044960 +40 2 8.540625 4.087074 4.694933 +40 3 7.761076 3.885014 5.201676 +41 1 8.307943 4.230869 3.635226 +41 2 8.040637 4.964425 3.132118 +41 3 7.422771 4.118803 3.178617 +42 1 5.985384 4.265124 7.809174 +42 2 5.232668 4.309230 8.360701 +42 3 5.317143 4.979535 7.720195 +43 1 4.756423 13.373371 2.764960 +43 2 5.211455 12.687185 3.203675 +43 3 4.240239 12.644299 2.834837 +44 1 9.003826 3.382368 12.689847 +44 2 9.222910 4.211471 12.558214 +44 3 8.227383 3.829887 12.502186 +45 1 9.642183 6.331639 6.387226 +45 2 9.383012 6.172327 7.205055 +45 3 9.270936 5.407095 6.591502 +46 1 1.985092 11.720809 1.210097 +46 2 2.493344 11.083888 0.955341 +46 3 1.441678 11.291986 0.624100 +47 1 12.749277 3.676257 11.276474 +47 2 12.142153 4.240011 11.830331 +47 3 12.530360 3.375895 12.100426 +48 1 8.111165 5.050235 10.768247 +48 2 8.881535 5.161980 10.284018 +48 3 8.257505 4.573265 9.874171 +49 1 5.732882 3.016951 9.302201 +49 2 5.461343 3.844927 9.226895 +49 3 5.350498 3.252142 8.492257 +50 1 10.663319 1.537196 7.727011 +50 2 11.089514 1.181104 7.079466 +50 3 10.161659 0.856493 7.251958 +51 1 7.144379 4.029382 13.468738 +51 2 7.074338 3.779968 0.748639 +51 3 6.315126 4.363622 0.414609 +52 1 3.164163 2.150386 6.832304 +52 2 2.754174 2.635442 7.450568 +52 3 3.079370 1.647382 7.643779 +53 1 2.773106 3.032729 13.400404 +53 2 2.193487 3.632058 0.022118 +53 3 2.124590 3.091079 12.771762 +54 1 13.610392 5.971559 0.751527 +54 2 0.881805 6.129425 0.378339 +54 3 0.048554 6.495131 13.516907 +55 1 10.364249 7.043061 0.289421 +55 2 10.747254 6.386974 0.690866 +55 3 9.753688 6.543137 0.911496 +56 1 5.385194 3.818629 5.844595 +56 2 5.504130 4.113701 6.700151 +56 3 5.037269 3.261619 6.490387 +57 1 5.194436 0.528758 9.051057 +57 2 5.440765 13.464118 9.666814 +57 3 5.510014 13.332765 8.614395 +58 1 1.498398 11.095087 13.190133 +58 2 2.005379 11.707971 12.772288 +58 3 2.037861 10.783330 12.494492 +59 1 9.148310 11.402155 3.352913 +59 2 8.491253 11.213996 3.978613 +59 3 9.386389 10.748684 3.976260 +60 1 0.099330 8.871716 10.848781 +60 2 0.128252 9.475272 10.203648 +60 3 12.824846 9.189868 10.426013 +61 1 2.332442 1.808666 11.617369 +61 2 2.568582 2.182013 12.468914 +61 3 2.053379 1.257893 12.301854 +62 1 8.414159 11.664611 8.444103 +62 2 8.977316 11.374310 8.964102 +62 3 8.082868 10.920384 9.072030 +63 1 9.453177 2.866110 2.995216 +63 2 10.152419 3.301870 3.204717 +63 3 10.230590 2.390527 2.850032 +64 1 7.364632 6.773053 1.040197 +64 2 8.213378 6.579822 0.993236 +64 3 7.934542 7.545933 0.991547 +65 1 0.028230 5.894690 4.083801 +65 2 13.153652 6.493494 4.566326 +65 3 13.266589 5.567794 4.831465 +66 1 9.034865 1.981715 2.423352 +66 2 9.172128 1.599874 3.193429 +66 3 9.851819 1.509787 2.315561 +67 1 12.065176 6.305572 10.718323 +67 2 12.217800 5.567294 11.215783 +67 3 12.399664 5.652453 10.186024 +68 1 10.042866 9.443462 10.263221 +68 2 10.862319 9.402951 10.572762 +68 3 10.310183 8.534247 10.274321 +69 1 7.347081 10.131296 9.527097 +69 2 7.840893 9.358913 10.050636 +69 3 6.907777 9.250456 9.684341 +70 1 10.562212 13.524517 5.366210 +70 2 11.204847 13.421129 4.761188 +70 3 10.264599 13.126067 4.546258 +71 1 10.979332 11.999767 8.550051 +71 2 11.663419 12.252214 8.088321 +71 3 10.736035 12.355147 7.755805 +72 1 5.583247 5.044149 3.165709 +72 2 5.328324 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3.836700 8.367809 11.719254 +963 2 4.344850 8.924468 11.177846 +963 3 3.781184 8.207946 10.741373 +964 1 1.089122 0.638997 1.783933 +964 2 0.996343 1.365528 2.350932 +964 3 0.274314 0.698699 2.397841 +965 1 1.053444 5.126562 1.352563 +965 2 0.343424 4.570261 1.507406 +965 3 1.315356 4.301186 1.308034 +966 1 2.465439 3.836693 9.637944 +966 2 1.746880 4.029203 10.153125 +966 3 2.069454 3.090826 10.180311 +967 1 13.103192 0.981778 13.109398 +967 2 13.135570 1.575253 12.383479 +967 3 12.310479 1.112441 12.541561 +968 1 7.704102 1.637063 12.987000 +968 2 8.544375 1.698437 13.200984 +968 3 7.912336 1.121729 0.128316 +969 1 3.254199 3.429492 10.407577 +969 2 3.693107 2.702716 10.781459 +969 3 2.739413 2.760293 11.021624 +970 1 8.569485 9.354020 5.394464 +970 2 9.152124 9.501706 4.757343 +970 3 8.200540 9.663612 4.512754 +971 1 10.099194 2.631358 1.162771 +971 2 10.568131 2.913283 1.893958 +971 3 9.544182 2.744458 1.945952 +972 1 1.467743 6.742389 2.829996 +972 2 2.167844 6.223030 2.597819 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11.083996 +982 2 5.908307 7.681781 11.208289 +982 3 5.829910 6.727403 11.563373 +983 1 3.216260 9.561908 7.286064 +983 2 3.672877 9.681256 8.114782 +983 3 3.383317 8.834636 7.909851 +984 1 10.508401 6.674117 5.319286 +984 2 11.437548 6.539007 5.125327 +984 3 10.550475 5.904323 4.749422 +985 1 7.305219 7.166948 4.278264 +985 2 6.973463 7.740932 4.824679 +985 3 6.568680 7.619789 3.983196 +986 1 13.138605 8.180699 7.042623 +986 2 13.677174 8.845729 7.334127 +986 3 12.722231 9.062150 6.898551 +987 1 2.945146 9.148114 0.569683 +987 2 2.972501 9.927164 1.039548 +987 3 2.186347 9.458136 1.001363 +988 1 1.570023 4.217470 0.368667 +988 2 1.455881 3.385533 0.672523 +988 3 1.233107 3.547626 13.346169 +989 1 10.474400 0.985995 12.200014 +989 2 10.642587 1.500220 12.906829 +989 3 9.717495 1.052246 12.766081 +990 1 7.280954 12.534074 0.830350 +990 2 8.062578 12.309731 0.625875 +990 3 7.593139 12.879479 13.567395 +991 1 11.122509 1.930909 3.417086 +991 2 10.612880 2.530651 3.810545 +991 3 10.195609 1.627588 3.555205 +992 1 11.662357 8.061016 2.195760 +992 2 11.371830 8.760946 2.767392 +992 3 10.819728 7.895550 2.455368 +993 1 1.474245 12.527851 9.982251 +993 2 0.723594 12.402604 9.583537 +993 3 1.590022 12.244676 9.083548 +994 1 0.681917 0.589537 10.531118 +994 2 1.162032 0.046911 11.006812 +994 3 0.902164 13.338758 10.130982 +995 1 12.775779 6.333081 0.376928 +995 2 12.653928 5.539309 0.806419 +995 3 12.328222 5.728049 -0.104180 +996 1 4.602485 9.626374 11.760926 +996 2 5.432799 9.522713 12.118090 +996 3 4.637195 8.821791 12.224005 +997 1 0.332908 10.574785 8.998183 +997 2 13.368734 10.106619 9.577184 +997 3 12.976641 10.805887 8.950903 +998 1 10.301904 4.889680 9.126678 +998 2 10.922339 4.329457 8.909944 +998 3 10.221312 4.052253 9.541833 +999 1 0.392423 5.931347 11.041644 +999 2 0.093078 6.754054 11.155562 +999 3 13.069325 6.007253 10.956781 +1000 1 11.404120 9.024488 8.793903 +1000 2 11.909212 9.672907 8.498198 +1000 3 11.136774 9.426434 8.031248 diff --git a/test/data/noswap/linked_list/acceptance.dat b/test/data/noswap/linked_list/acceptance.dat new file mode 100644 index 0000000..002224c --- /dev/null +++ b/test/data/noswap/linked_list/acceptance.dat @@ -0,0 +1,50 @@ +0 [NaN] +1 [0.297] +2 [0.299] +4 [0.30975] +8 [0.3055] +9 [0.30507407407407405] +10 [0.3053666666666667] +12 [0.3059722222222222] +16 [0.3054375] +17 [0.30554901960784314] +18 [0.3046111111111111] +20 [0.30475] +24 [0.3061388888888889] +25 [0.30621333333333334] +26 [0.3061923076923077] +28 [0.30723809523809525] +32 [0.3073020833333333] +33 [0.30722222222222223] +34 [0.3073235294117647] +36 [0.3076388888888889] +40 [0.308175] +41 [0.308130081300813] +42 [0.3077857142857143] +44 [0.3076515151515152] +48 [0.3078194444444444] +49 [0.307578231292517] +50 [0.30728666666666665] +52 [0.30775] +56 [0.30749404761904764] +57 [0.3073801169590643] +58 [0.3072988505747126] +60 [0.30701666666666666] +64 [0.3063958333333333] +65 [0.30646666666666667] +66 [0.3066515151515152] +68 [0.3068578431372549] +72 [0.3071203703703704] +73 [0.3071506849315068] +74 [0.3070945945945946] +76 [0.307] +80 [0.3071875] +81 [0.3071769547325103] +82 [0.30708943089430896] +84 [0.30715476190476193] +88 [0.30729545454545454] +89 [0.3072134831460674] +90 [0.30723333333333336] +92 [0.3071557971014493] +96 [0.30689930555555556] +100 [0.30691] diff --git a/test/data/noswap/linked_list/energy.dat b/test/data/noswap/linked_list/energy.dat new file mode 100644 index 0000000..a6b6b24 --- /dev/null +++ b/test/data/noswap/linked_list/energy.dat @@ -0,0 +1,50 @@ +0 25.658656622771982 +1 25.62069928005456 +2 25.615358427870607 +4 25.629476929377084 +8 25.694332221757406 +9 25.67025601026952 +10 25.670848694895263 +12 25.645448672140542 +16 25.661513032900785 +17 25.688397366276632 +18 25.640164307726934 +20 25.672913960412696 +24 25.698098065239677 +25 25.721364700909824 +26 25.697946797115055 +28 25.697826593493495 +32 25.703696543969535 +33 25.71351549743232 +34 25.72025383208768 +36 25.72263309339218 +40 25.70624875081045 +41 25.68347373283323 +42 25.67100545680016 +44 25.670733954971457 +48 25.69541729618574 +49 25.654110199497378 +50 25.68073630144482 +52 25.67397814019365 +56 25.6454696865814 +57 25.627959554660023 +58 25.60356460066973 +60 25.594838439235055 +64 25.59422785490828 +65 25.591211265087395 +66 25.607560288640027 +68 25.64213816279908 +72 25.6232336807275 +73 25.629821617963895 +74 25.649025442655677 +76 25.617809955257695 +80 25.617321354335566 +81 25.605426889921283 +82 25.59343362880215 +84 25.591261159160204 +88 25.638042877569557 +89 25.626720760575562 +90 25.637507152436 +92 25.65141668018934 +96 25.623294319683026 +100 25.592096346083693 diff --git a/test/data/noswap/linked_list/summary.log b/test/data/noswap/linked_list/summary.log new file mode 100644 index 0000000..8ac6019 --- /dev/null +++ b/test/data/noswap/linked_list/summary.log @@ -0,0 +1,42 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:06:39.666 + +System: + Number of particles: 3000 + Dimensions: 3 + Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] + Density: 1.2000000000000004 + Temperature: 2.0 + Neighbour list: LinkedList + +Algorithms: + Metropolis + Calls: 100 + MC steps per simulation step: 3000 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 1.0 + StoreCallbacks + Calls: 49 + StoreTrajectories + Calls: 49 + StoreLastFrames + Calls: 1 + PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 2.332021838 s + Simulation size: 4.978377342224121 MB + Status: Completed on 2026-01-26T14:06:42.207 diff --git a/test/data/noswap/linked_list/trajectories/1/lastframe.exyz b/test/data/noswap/linked_list/trajectories/1/lastframe.exyz new file mode 100644 index 0000000..e28ad2b --- /dev/null +++ b/test/data/noswap/linked_list/trajectories/1/lastframe.exyz @@ -0,0 +1,6004 @@ +3000 +Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=100 +1 1 7.752530 6.439119 5.544141 +1 2 8.553459 6.413721 5.852732 +1 3 8.371388 5.863330 5.067353 +2 1 8.772256 8.705862 2.662588 +2 2 9.227526 9.425911 2.348128 +2 3 9.108483 8.791102 1.610244 +3 1 7.754405 9.193679 5.226883 +3 2 7.414299 9.433532 5.948297 +3 3 8.115037 8.714767 5.876142 +4 1 3.568273 9.129274 9.744373 +4 2 3.610567 9.765454 9.180225 +4 3 3.687221 8.827908 8.890412 +5 1 5.032597 4.015463 7.508397 +5 2 5.522744 3.343628 7.510418 +5 3 4.529922 3.225529 7.450861 +6 1 1.435323 4.559448 2.951177 +6 2 2.131922 3.956631 3.170525 +6 3 1.317531 3.674326 2.698466 +7 1 6.613545 6.895479 1.628027 +7 2 5.884351 7.338382 1.353160 +7 3 5.868914 6.324736 1.521835 +8 1 6.802741 3.425356 7.885997 +8 2 7.499730 3.115295 8.475928 +8 3 6.525258 2.972318 8.682255 +9 1 5.752363 4.649597 5.979690 +9 2 5.714111 5.444563 5.617099 +9 3 4.974290 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a/test/data/noswap/verlet_list/energy.dat b/test/data/noswap/verlet_list/energy.dat new file mode 100644 index 0000000..f840435 --- /dev/null +++ b/test/data/noswap/verlet_list/energy.dat @@ -0,0 +1,50 @@ +0 -2.6768324076993806 +1 -2.6751716018817464 +2 -2.681530967970007 +4 -2.683345979437609 +8 -2.6845855631568174 +9 -2.6876750802889022 +10 -2.684294986771991 +12 -2.6844665641769914 +16 -2.681398126647027 +17 -2.688134723241993 +18 -2.692404508272071 +20 -2.6898233598885763 +24 -2.6876044546277096 +25 -2.6838190381937093 +26 -2.685790157342965 +28 -2.686489378754233 +32 -2.6877372049980837 +33 -2.6915199666847247 +34 -2.6939794225304925 +36 -2.691056542820091 +40 -2.686882507877133 +41 -2.685768686066481 +42 -2.686664466715337 +44 -2.690617193780109 +48 -2.6922523786901547 +49 -2.694031846588619 +50 -2.6846267067397007 +52 -2.683590438223438 +56 -2.6813911995332864 +57 -2.681063507627214 +58 -2.685850603339669 +60 -2.6853089684404563 +64 -2.6835823045304465 +65 -2.683222295599679 +66 -2.6831907917126365 +68 -2.6827418704222215 +72 -2.691259588567663 +73 -2.6899922801966993 +74 -2.6874321197157274 +76 -2.6951963791419455 +80 -2.6918841085549987 +81 -2.684310021995972 +82 -2.6935680985901254 +84 -2.694788660930477 +88 -2.6912545946871016 +89 -2.689218321219752 +90 -2.692749760031616 +92 -2.695898009729836 +96 -2.6938212717717716 +100 -2.7012960729628643 diff --git a/test/data/noswap/verlet_list/summary.log b/test/data/noswap/verlet_list/summary.log new file mode 100644 index 0000000..14267f2 --- /dev/null +++ b/test/data/noswap/verlet_list/summary.log @@ -0,0 +1,42 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:05:36.152 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Neighbour list: VerletList + +Algorithms: + Metropolis + Calls: 100 + MC steps per simulation step: 1290 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 1.0 + StoreCallbacks + Calls: 49 + StoreTrajectories + Calls: 49 + StoreLastFrames + Calls: 1 + PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 0.605875365 s + Simulation size: 1.3499345779418945 MB + Status: Completed on 2026-01-26T14:05:36.933 diff --git a/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj b/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj new file mode 100644 index 0000000..ef863d1 --- /dev/null +++ b/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj @@ -0,0 +1,1299 @@ +ITEM: TIMESTEP +100 +ITEM: NUMBER OF ATOMS +1290 +ITEM: BOX BOUNDS pp pp pp +0.0 32.8962 +0.0 32.8962 +-0.1 0.1 +ITEM: ATOMS type x y +3 17.006206 17.437690 +1 17.666149 16.685331 +3 16.649909 16.454922 +1 17.953536 17.683334 +3 18.611533 16.968139 +1 19.479394 17.344975 +1 20.368686 16.616305 +3 20.434864 17.600541 +1 21.333454 17.002531 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+90 [0.3252029065567501, 0.0044472405414786535, 4.3037593337780555e-5] +92 [0.324981301421092, 0.004367552898274181, 4.2151407857022424e-5] +96 [0.3247379538479933, 0.0042454650714010035, 4.038772213247173e-5] +100 [0.32510335323840145, 0.004230431815966469, 3.877396715844982e-5] diff --git a/test/data/swap/empty_list/energy.dat b/test/data/swap/empty_list/energy.dat new file mode 100644 index 0000000..c85fcf8 --- /dev/null +++ b/test/data/swap/empty_list/energy.dat @@ -0,0 +1,50 @@ +0 -2.6768324076993806 +1 -2.6780742623713616 +2 -2.679159983170061 +4 -2.6776605579201345 +8 -2.6719326588387404 +9 -2.672582165509976 +10 -2.6710027321339567 +12 -2.677806322374308 +16 -2.6797258480088084 +17 -2.678119029061469 +18 -2.676660389450696 +20 -2.680339522311908 +24 -2.685043610936571 +25 -2.686092154820173 +26 -2.6856112354318085 +28 -2.6828462513541753 +32 -2.686265430640596 +33 -2.685906797550722 +34 -2.685146748155477 +36 -2.6871343265716123 +40 -2.6907004150383194 +41 -2.6908404184675367 +42 -2.6939506395993633 +44 -2.6944798911828927 +48 -2.6948267529657386 +49 -2.69450756776238 +50 -2.6952232519614006 +52 -2.6965903157995634 +56 -2.690372431463135 +57 -2.6880233919966874 +58 -2.6872478617170263 +60 -2.6875926231251963 +64 -2.688267448319026 +65 -2.685793873862263 +66 -2.6880108307667268 +68 -2.6891825352619105 +72 -2.6902887563447253 +73 -2.6899474201020186 +74 -2.6890648633339667 +76 -2.689775811497479 +80 -2.690026170460292 +81 -2.6903107153947015 +82 -2.6887792310986702 +84 -2.685404690587603 +88 -2.6876852737264976 +89 -2.6884216456996097 +90 -2.688791416375731 +92 -2.6880526796769937 +96 -2.6832312313435134 +100 -2.681905047331292 diff --git a/test/data/swap/empty_list/summary.log b/test/data/swap/empty_list/summary.log new file mode 100644 index 0000000..e3fd87b --- /dev/null +++ b/test/data/swap/empty_list/summary.log @@ -0,0 +1,52 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:05:39.808 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Neighbour list: EmptyList + +Algorithms: + Metropolis + Calls: 100 + MC steps per simulation step: 1290 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 0.19999999999999996 + Move 2: + Action: DiscreteSwap + Policy: DoubleUniform + Parameters: Float64[] + Weight: 0.4 + Move 3: + Action: DiscreteSwap + Policy: DoubleUniform + Parameters: Float64[] + Weight: 0.4 + StoreCallbacks + Calls: 49 + StoreTrajectories + Calls: 49 + StoreLastFrames + Calls: 1 + PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 12.151971292 s + Simulation size: 1.351893424987793 MB + Status: Completed on 2026-01-26T14:05:52.142 diff --git a/test/data/swap/linked_list/acceptance.dat b/test/data/swap/linked_list/acceptance.dat new file mode 100644 index 0000000..53c19ec --- /dev/null +++ b/test/data/swap/linked_list/acceptance.dat @@ -0,0 +1,50 @@ +0 [NaN, NaN, NaN] +1 [0.2682926829268293, 0.005681818181818182, 0.0] +2 [0.3101391650099404, 0.0057692307692307696, 0.0] +4 [0.31609756097560976, 0.005763688760806916, 0.0] +8 [0.30893909626719057, 0.004592700024172105, 0.0] +9 [0.3099389712292938, 0.0045297670405522, 0.0] +10 [0.3127458693941778, 0.005029013539651838, 0.0] +12 [0.31007751937984496, 0.00469559585492228, 0.0] +16 [0.3146282973621103, 0.004981773997569866, 0.00012135922330097087] +17 [0.3154332129963899, 0.005032021957913998, 0.0001142334932602239] +18 [0.31527512215848735, 0.004769647696476965, 0.00010766580534022394] +20 [0.315284178187404, 0.0046865846514352666, 9.66183574879227e-5] +24 [0.3170341962288271, 0.004550995530272247, 8.066467693796887e-5] +25 [0.31736526946107785, 0.004365110296983397, 7.747133560582585e-5] +26 [0.3165414641331566, 0.0044274350892991145, 7.4487895716946e-5] +28 [0.31678035470668486, 0.004533091568449683, 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[0.3248922770964534, 0.004274798882493521, 6.6608938919603e-5] +60 [0.32435033686236764, 0.004227642276422764, 6.438113632705618e-5] +64 [0.32636791883077665, 0.004350339204770163, 6.036642419486282e-5] +65 [0.32722294964885135, 0.004374925086899197, 5.938947618482005e-5] +66 [0.32688588007736946, 0.004397615252936663, 5.848466239728631e-5] +68 [0.3271075787680954, 0.004526442445424855, 5.68197960169323e-5] +72 [0.325712143928036, 0.004575729679969676, 5.366246310705661e-5] +73 [0.32528977871443626, 0.004539991988249432, 5.2987150615975623e-5] +74 [0.32525556535727257, 0.0045860678421760104, 5.229031583350764e-5] +76 [0.32567881296053297, 0.004649251239372223, 5.089706069474488e-5] +80 [0.32589862633417893, 0.0045598634479395266, 4.842966801462576e-5] +81 [0.32586394364865506, 0.00460019267822736, 4.78274386015257e-5] +82 [0.3258453203810947, 0.004614103936258771, 4.725562932684356e-5] +84 [0.3252699193658603, 0.0045499918750145085, 4.615526631588664e-5] +88 [0.32579283943098275, 0.004460422075760602, 4.398504508467121e-5] +89 [0.32553539176055735, 0.004475843608758611, 4.349906477010744e-5] +90 [0.3252029065567501, 0.0044472405414786535, 4.3037593337780555e-5] +92 [0.324981301421092, 0.004367552898274181, 4.2151407857022424e-5] +96 [0.3247379538479933, 0.0042454650714010035, 4.038772213247173e-5] +100 [0.32510335323840145, 0.004230431815966469, 3.877396715844982e-5] diff --git a/test/data/swap/linked_list/energy.dat b/test/data/swap/linked_list/energy.dat new file mode 100644 index 0000000..9aaf7c5 --- /dev/null +++ b/test/data/swap/linked_list/energy.dat @@ -0,0 +1,50 @@ +0 -2.6768324076993806 +1 -2.6780742623713616 +2 -2.6791599831700617 +4 -2.6776605579201345 +8 -2.6719326588387378 +9 -2.672582165509974 +10 -2.671002732133955 +12 -2.6778063223743054 +16 -2.6797258480088053 +17 -2.6781190290614654 +18 -2.676660389450692 +20 -2.680339522311906 +24 -2.685043610936568 +25 -2.6860921548201695 +26 -2.685611235431805 +28 -2.682846251354172 +32 -2.6862654306405935 +33 -2.6859067975507194 +34 -2.685146748155474 +36 -2.687134326571608 +40 -2.690700415038315 +41 -2.6908404184675323 +42 -2.6939506395993584 +44 -2.694479891182888 +48 -2.694826752965733 +49 -2.694507567762374 +50 -2.695223251961395 +52 -2.696590315799558 +56 -2.6903724314631288 +57 -2.6880233919966807 +58 -2.6872478617170206 +60 -2.6875926231251914 +64 -2.6882674483190216 +65 -2.685793873862259 +66 -2.6880108307667245 +68 -2.6891825352619088 +72 -2.690288756344725 +73 -2.689947420102019 +74 -2.689064863333966 +76 -2.6897758114974795 +80 -2.690026170460291 +81 -2.6903107153947 +82 -2.6887792310986685 +84 -2.685404690587601 +88 -2.687685273726494 +89 -2.688421645699607 +90 -2.688791416375728 +92 -2.6880526796769915 +96 -2.6832312313435107 +100 -2.681905047331291 diff --git a/test/data/swap/linked_list/summary.log b/test/data/swap/linked_list/summary.log new file mode 100644 index 0000000..7eedc08 --- /dev/null +++ b/test/data/swap/linked_list/summary.log @@ -0,0 +1,52 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:05:53.150 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Neighbour list: LinkedList + +Algorithms: + Metropolis + Calls: 100 + MC steps per simulation step: 1290 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 0.19999999999999996 + Move 2: + Action: DiscreteSwap + Policy: DoubleUniform + Parameters: Float64[] + Weight: 0.4 + Move 3: + Action: DiscreteSwap + Policy: DoubleUniform + Parameters: Float64[] + Weight: 0.4 + StoreCallbacks + Calls: 49 + StoreTrajectories + Calls: 49 + StoreLastFrames + Calls: 1 + PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 0.981162628 s + Simulation size: 1.3518867492675781 MB + Status: Completed on 2026-01-26T14:05:54.256 diff --git a/test/data/test/particles/KA2D_distribution/acceptance.dat b/test/data/test/particles/KA2D_distribution/acceptance.dat new file mode 100644 index 0000000..274096e --- /dev/null +++ b/test/data/test/particles/KA2D_distribution/acceptance.dat @@ -0,0 +1,11 @@ +0 [NaN] +100 [0.32425581395348835] +200 [0.324046511627907] +300 [0.3241860465116279] +400 [0.32392248062015505] +500 [0.3242108527131783] +600 [0.32372739018087854] +700 [0.32363344407530453] +800 [0.3234186046511628] +900 [0.3235650301464255] +1000 [0.323706976744186] diff --git a/test/data/test/particles/KA2D_distribution/energy.dat b/test/data/test/particles/KA2D_distribution/energy.dat new file mode 100644 index 0000000..c7fedf2 --- /dev/null +++ b/test/data/test/particles/KA2D_distribution/energy.dat @@ -0,0 +1,11 @@ +0 -2.6768324076993806 +100 -2.7012960729628603 +200 -2.67583642738049 +300 -2.6856109062776783 +400 -2.6884270190639703 +500 -2.6862201420784424 +600 -2.682559554085764 +700 -2.679253309532344 +800 -2.6839473186552842 +900 -2.683329340055123 +1000 -2.687556100880116 diff --git a/test/data/test/particles/KA2D_distribution/summary.log b/test/data/test/particles/KA2D_distribution/summary.log new file mode 100644 index 0000000..3246743 --- /dev/null +++ b/test/data/test/particles/KA2D_distribution/summary.log @@ -0,0 +1,42 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 1000 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2026-01-26T14:05:11.995 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Neighbour list: LinkedList + +Algorithms: + Metropolis + Calls: 1000 + MC steps per simulation step: 1290 + Seed: 10 + Parallel: false + Moves: + Move 1: + Action: Displacement + Policy: SimpleGaussian + Parameters: [0.05] + Weight: 1.0 + Arianna.StoreCallbacks + Calls: 10 + Arianna.StoreTrajectories + Calls: 10 + Arianna.StoreLastFrames + Calls: 1 + Arianna.PrintTimeSteps + Calls: 10 + +Report: + Simulation time: 4.714242049 s + Simulation size: 0.31807708740234375 MB + Status: Completed on 2026-01-26T14:05:17.115 diff --git a/test/runtests.jl b/test/runtests.jl index 1315e69..995c261 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -21,7 +21,7 @@ end # Test inital configuration chains_el = load_chains("config_0.exyz", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "EmptyList")) chains_ll = load_chains("config_0.lmp", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "LinkedList")) - chains_vl = load_chains("config_0.lmp", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "VerletList", "list_parameters" => Dict("dr" => 0.1))) + chains_vl = load_chains("config_0.lmp", args=Dict("temperature" => [0.231], "model" => ["JBB"], "list_type" => "VerletList", "list_parameters" => Dict("dr" => 0.2))) system_el = chains_el[1] system_ll = chains_ll[1] system_vl = chains_vl[1] @@ -74,12 +74,21 @@ end simulation = Simulation(chains_ll, algorithm_list, steps; path=path_ll, verbose=true) run!(simulation) + ## Verlet List simulation + chains_vl = [deepcopy(system_vl)] + path_vl = "data/noswap/verlet_list/" + simulation = Simulation(chains_vl, algorithm_list, steps; path=path_vl, verbose=true) + run!(simulation) + ## Read energy data and compare path_energy_el = joinpath(path_el, "energy.dat") path_energy_ll = joinpath(path_ll, "energy.dat") + path_energy_vl = joinpath(path_vl, "energy.dat") energy_el= readdlm(path_energy_el)[:, 2] energy_ll = readdlm(path_energy_ll)[:, 2] + energy_vl = readdlm(path_energy_vl)[:, 2] @test isapprox(energy_el, energy_ll, atol=1e-6) + @test isapprox(energy_ll, energy_vl, atol=1e-6) # SWAPS pswap = 0.8 From 254f0133b7a038be5261bd60ac717979d77e900d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 14:10:58 +0100 Subject: [PATCH 09/11] docs: add some docs --- src/neighbours.jl | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/neighbours.jl b/src/neighbours.jl index b85e302..d77758a 100644 --- a/src/neighbours.jl +++ b/src/neighbours.jl @@ -445,7 +445,7 @@ function build_neighbour_list!(system::Particles, neighbour_list::VerletList) # and from there scan atoms in cell c2 for c2 in neighbour_cells @inbounds for j in neighbour_list.cells[c2] - # Don't double count + # Don't double count, or self interact if j <= i continue end @@ -491,7 +491,9 @@ function old_new_cell(system::Particles, i, neighbour_list::VerletList) return c, c2 end +"""Update Verlet neighbour list +The cell and list for any given particle is only update if it has moved a distance > dr/2 since the last update""" function update_neighbour_list!(system::Particles, i::Int, neighbour_list::VerletList) # Check if particle moved for more than half of dr since last update position_i = get_position(system, i) From 38520f73ecc4870a260b825a6e1a49a637c9e3a3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Mon, 26 Jan 2026 14:28:56 +0100 Subject: [PATCH 10/11] fix: pass list parameters at instantiation in molecules --- src/molecules.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/molecules.jl b/src/molecules.jl index 33b2419..fe4a93c 100644 --- a/src/molecules.jl +++ b/src/molecules.jl @@ -83,7 +83,7 @@ function System(position, species, molecule, density::T, temperature::T, model_m box = @SVector fill(T((N / density)^(1 / d)), d) energy = zeros(T, 1) maxcut = maximum([model.rcut for model in model_matrix]) - neighbour_list = list_type(box, maxcut, N) + neighbour_list = list_type(box, maxcut, N; list_parameters=list_parameters) system = Molecules(position, species, molecule, molecule_species, start_mol, length_mol, density, temperature, energy, model_matrix, d, N, Nmol,box, neighbour_list, bonds) build_neighbour_list!(system) local_energy = [compute_energy_particle(system, i, neighbour_list) for i in eachindex(position)] From f7129f1fb1ee3f1e930d4403c35fcb66c8637232 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Fran=C3=A7ois=20Villemot?= Date: Tue, 3 Feb 2026 10:29:09 +0100 Subject: [PATCH 11/11] chore: remove spurious data --- test/data/noswap/empty_list/acceptance.dat | 50 - test/data/noswap/empty_list/energy.dat | 50 - test/data/noswap/empty_list/summary.log | 42 - .../empty_list/trajectories/1/lastframe.exyz | 6004 - .../trajectories/1/lastframe.lammpstrj | 1299 - .../empty_list/trajectories/1/trajectory.exyz | 150100 --------------- test/data/noswap/linked_list/acceptance.dat | 50 - test/data/noswap/linked_list/energy.dat | 50 - test/data/noswap/linked_list/summary.log | 42 - .../linked_list/trajectories/1/lastframe.exyz | 6004 - .../trajectories/1/lastframe.lammpstrj | 1299 - .../trajectories/1/trajectory.exyz | 150100 --------------- test/data/noswap/verlet_list/acceptance.dat | 50 - test/data/noswap/verlet_list/energy.dat | 50 - test/data/noswap/verlet_list/summary.log | 42 - .../trajectories/1/lastframe.lammpstrj | 1299 - .../trajectories/1/trajectory.exyz | 64600 ------- test/data/swap/empty_list/acceptance.dat | 50 - test/data/swap/empty_list/energy.dat | 50 - test/data/swap/empty_list/summary.log | 52 - test/data/swap/linked_list/acceptance.dat | 50 - test/data/swap/linked_list/energy.dat | 50 - test/data/swap/linked_list/summary.log | 52 - .../KA2D_distribution/acceptance.dat | 11 - .../particles/KA2D_distribution/energy.dat | 11 - .../particles/KA2D_distribution/summary.log | 42 - 26 files changed, 381499 deletions(-) delete mode 100644 test/data/noswap/empty_list/acceptance.dat delete mode 100644 test/data/noswap/empty_list/energy.dat delete mode 100644 test/data/noswap/empty_list/summary.log delete mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.exyz delete mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.lammpstrj delete mode 100644 test/data/noswap/empty_list/trajectories/1/trajectory.exyz delete mode 100644 test/data/noswap/linked_list/acceptance.dat delete mode 100644 test/data/noswap/linked_list/energy.dat delete mode 100644 test/data/noswap/linked_list/summary.log delete mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.exyz delete mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.lammpstrj delete mode 100644 test/data/noswap/linked_list/trajectories/1/trajectory.exyz delete mode 100644 test/data/noswap/verlet_list/acceptance.dat delete mode 100644 test/data/noswap/verlet_list/energy.dat delete mode 100644 test/data/noswap/verlet_list/summary.log delete mode 100644 test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj delete mode 100644 test/data/noswap/verlet_list/trajectories/1/trajectory.exyz delete mode 100644 test/data/swap/empty_list/acceptance.dat delete mode 100644 test/data/swap/empty_list/energy.dat delete mode 100644 test/data/swap/empty_list/summary.log delete mode 100644 test/data/swap/linked_list/acceptance.dat delete mode 100644 test/data/swap/linked_list/energy.dat delete mode 100644 test/data/swap/linked_list/summary.log delete mode 100644 test/data/test/particles/KA2D_distribution/acceptance.dat delete mode 100644 test/data/test/particles/KA2D_distribution/energy.dat delete mode 100644 test/data/test/particles/KA2D_distribution/summary.log diff --git a/test/data/noswap/empty_list/acceptance.dat b/test/data/noswap/empty_list/acceptance.dat deleted file mode 100644 index 002224c..0000000 --- a/test/data/noswap/empty_list/acceptance.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 [NaN] -1 [0.297] -2 [0.299] -4 [0.30975] -8 [0.3055] -9 [0.30507407407407405] -10 [0.3053666666666667] -12 [0.3059722222222222] -16 [0.3054375] -17 [0.30554901960784314] -18 [0.3046111111111111] -20 [0.30475] -24 [0.3061388888888889] -25 [0.30621333333333334] -26 [0.3061923076923077] -28 [0.30723809523809525] -32 [0.3073020833333333] -33 [0.30722222222222223] -34 [0.3073235294117647] -36 [0.3076388888888889] -40 [0.308175] -41 [0.308130081300813] -42 [0.3077857142857143] -44 [0.3076515151515152] -48 [0.3078194444444444] -49 [0.307578231292517] -50 [0.30728666666666665] -52 [0.30775] -56 [0.30749404761904764] -57 [0.3073801169590643] -58 [0.3072988505747126] -60 [0.30701666666666666] -64 [0.3063958333333333] -65 [0.30646666666666667] -66 [0.3066515151515152] -68 [0.3068578431372549] -72 [0.3071203703703704] -73 [0.3071506849315068] -74 [0.3070945945945946] -76 [0.307] -80 [0.3071875] -81 [0.3071769547325103] -82 [0.30708943089430896] -84 [0.30715476190476193] -88 [0.30729545454545454] -89 [0.3072134831460674] -90 [0.30723333333333336] -92 [0.3071557971014493] -96 [0.30689930555555556] -100 [0.30691] diff --git a/test/data/noswap/empty_list/energy.dat b/test/data/noswap/empty_list/energy.dat deleted file mode 100644 index aa74c46..0000000 --- a/test/data/noswap/empty_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 25.65865662277199 -1 25.62069928005457 -2 25.61535842787062 -4 25.6294769293771 -8 25.694332221757428 -9 25.670256010269533 -10 25.670848694895284 -12 25.64544867214056 -16 25.661513032900803 -17 25.68839736627665 -18 25.640164307726955 -20 25.672913960412707 -24 25.698098065239684 -25 25.72136470090983 -26 25.69794679711506 -28 25.6978265934935 -32 25.703696543969553 -33 25.713515497432336 -34 25.720253832087696 -36 25.7226330933922 -40 25.706248750810467 -41 25.683473732833246 -42 25.67100545680017 -44 25.670733954971478 -48 25.695417296185763 -49 25.654110199497396 -50 25.68073630144484 -52 25.673978140193668 -56 25.645469686581418 -57 25.62795955466004 -58 25.603564600669756 -60 25.594838439235073 -64 25.594227854908297 -65 25.591211265087413 -66 25.607560288640045 -68 25.642138162799096 -72 25.62323368072751 -73 25.629821617963884 -74 25.64902544265567 -76 25.617809955257684 -80 25.617321354335573 -81 25.605426889921283 -82 25.59343362880215 -84 25.591261159160204 -88 25.638042877569557 -89 25.626720760575562 -90 25.637507152436 -92 25.651416680189346 -96 25.623294319683044 -100 25.5920963460837 diff --git a/test/data/noswap/empty_list/summary.log b/test/data/noswap/empty_list/summary.log deleted file mode 100644 index 0f1dbd2..0000000 --- a/test/data/noswap/empty_list/summary.log +++ /dev/null @@ -1,42 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:05:58.488 - -System: - Number of particles: 3000 - Dimensions: 3 - Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] - Density: 1.2000000000000004 - Temperature: 2.0 - Neighbour list: EmptyList - -Algorithms: - Metropolis - Calls: 100 - MC steps per simulation step: 3000 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 1.0 - StoreCallbacks - Calls: 49 - StoreTrajectories - Calls: 49 - StoreLastFrames - Calls: 1 - PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 39.818533892 s - Simulation size: 4.978376388549805 MB - Status: Completed on 2026-01-26T14:06:38.526 diff --git a/test/data/noswap/empty_list/trajectories/1/lastframe.exyz b/test/data/noswap/empty_list/trajectories/1/lastframe.exyz deleted file mode 100644 index e28ad2b..0000000 --- a/test/data/noswap/empty_list/trajectories/1/lastframe.exyz +++ /dev/null @@ -1,6004 +0,0 @@ -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=100 -1 1 7.752530 6.439119 5.544141 -1 2 8.553459 6.413721 5.852732 -1 3 8.371388 5.863330 5.067353 -2 1 8.772256 8.705862 2.662588 -2 2 9.227526 9.425911 2.348128 -2 3 9.108483 8.791102 1.610244 -3 1 7.754405 9.193679 5.226883 -3 2 7.414299 9.433532 5.948297 -3 3 8.115037 8.714767 5.876142 -4 1 3.568273 9.129274 9.744373 -4 2 3.610567 9.765454 9.180225 -4 3 3.687221 8.827908 8.890412 -5 1 5.032597 4.015463 7.508397 -5 2 5.522744 3.343628 7.510418 -5 3 4.529922 3.225529 7.450861 -6 1 1.435323 4.559448 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15.639634 15.802786 diff --git a/test/data/noswap/empty_list/trajectories/1/trajectory.exyz b/test/data/noswap/empty_list/trajectories/1/trajectory.exyz deleted file mode 100644 index 93f11e8..0000000 --- a/test/data/noswap/empty_list/trajectories/1/trajectory.exyz +++ /dev/null @@ -1,150100 +0,0 @@ -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=0 -1 1 7.915745 6.499403 5.439377 -1 2 8.686447 6.405287 5.854500 -1 3 8.433551 5.791239 4.990624 -2 1 8.780359 8.778322 2.589954 -2 2 9.194078 9.447183 2.288510 -2 3 8.977590 8.778497 1.634363 -3 1 7.768901 9.095694 5.173104 -3 2 7.437460 9.446955 5.964625 -3 3 8.245010 8.951932 6.007650 -4 1 3.730574 9.226046 9.811441 -4 2 3.577274 9.811962 9.074493 -4 3 3.615190 8.836927 8.949118 -5 1 4.884079 4.058412 7.454739 -5 2 5.397721 3.328981 7.488639 -5 3 4.455447 3.222419 7.543428 -6 1 1.366438 4.441835 3.172009 -6 2 2.180450 4.088097 3.032380 -6 3 1.312651 3.773414 2.553331 -7 1 6.596564 6.853044 1.517541 -7 2 5.876232 7.248025 1.294417 -7 3 5.823627 6.266377 1.496635 -8 1 6.631419 3.418510 7.867012 -8 2 7.286474 3.151395 8.340830 -8 3 6.371292 2.923731 8.708811 -9 1 5.704986 4.569646 6.007213 -9 2 5.682706 5.450160 5.728561 -9 3 4.973554 4.799237 5.565429 -10 1 10.815523 3.977999 6.672949 -10 2 11.007151 3.841455 7.520084 -10 3 10.369015 3.235552 7.055096 -11 1 4.800131 2.452558 8.779194 -11 2 4.549911 2.332607 9.587899 -11 3 4.194263 1.811462 8.697854 -12 1 5.087757 12.937561 1.211895 -12 2 5.744460 13.571353 1.609853 -12 3 5.623217 13.379055 0.583577 -13 1 9.124769 6.330066 9.167734 -13 2 8.834322 6.182004 9.977302 -13 3 8.708222 5.467412 9.226981 -14 1 2.679311 6.787812 5.587033 -14 2 2.442363 7.641372 5.697195 -14 3 1.822741 7.107693 5.144191 -15 1 10.799818 2.123334 4.702198 -15 2 11.427004 2.594242 4.332974 -15 3 11.451704 1.540949 4.417941 -16 1 0.648379 5.181353 10.656671 -16 2 0.892298 4.830515 9.823793 -16 3 0.758329 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6.304236 0.306959 -995 2 12.552827 5.570752 0.913242 -995 3 12.092640 5.701712 0.041311 -996 1 4.592585 9.583843 11.652193 -996 2 5.391192 9.431318 12.027037 -996 3 4.654959 8.843283 12.145861 -997 1 0.376548 10.539718 8.979565 -997 2 13.356531 10.089734 9.577739 -997 3 13.071076 10.823762 8.997878 -998 1 10.196645 5.031476 9.175982 -998 2 10.754649 4.320783 8.869384 -998 3 10.049231 4.255109 9.676691 -999 1 0.532521 5.956141 11.152936 -999 2 0.220323 6.777867 11.201470 -999 3 13.208804 6.048469 10.872445 -1000 1 11.720464 9.057924 8.864058 -1000 2 12.107974 9.733074 8.292360 -1000 3 11.229626 9.307396 8.089500 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=4 -1 1 7.846091 6.521918 5.370533 -1 2 8.680231 6.371832 5.748457 -1 3 8.433551 5.791239 4.990624 -2 1 8.780359 8.778322 2.589954 -2 2 9.194078 9.447183 2.288510 -2 3 9.026509 8.730098 1.679591 -3 1 7.784402 9.067938 5.134513 -3 2 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11.544334 9.058597 8.862288 -1000 2 12.139821 9.608848 8.482486 -1000 3 11.171947 9.392697 8.093216 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=18 -1 1 7.880649 6.403543 5.383776 -1 2 8.659518 6.409668 5.767136 -1 3 8.470094 5.828059 4.951545 -2 1 8.772286 8.718309 2.563739 -2 2 9.270870 9.396589 2.234856 -2 3 9.138630 8.574126 1.706395 -3 1 7.766034 9.206571 5.157206 -3 2 7.368255 9.466848 5.947420 -3 3 8.168982 8.940748 5.961239 -4 1 3.633187 9.165373 9.766719 -4 2 3.629436 9.757239 9.123152 -4 3 3.658773 8.852799 8.923383 -5 1 4.904131 4.034998 7.446307 -5 2 5.415299 3.294919 7.494602 -5 3 4.455447 3.222419 7.543428 -6 1 1.520064 4.690243 3.076320 -6 2 2.169448 3.986786 3.071033 -6 3 1.340641 3.794412 2.605136 -7 1 6.606686 6.826290 1.552901 -7 2 5.784166 7.281466 1.303553 -7 3 5.836573 6.314380 1.476520 -8 1 6.762934 3.359956 7.906080 -8 2 7.373787 3.121116 8.455266 -8 3 6.440753 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11.532390 9.063788 8.846043 -1000 2 12.068977 9.627922 8.433726 -1000 3 11.209752 9.343939 8.071493 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=24 -1 1 7.897672 6.354111 5.589459 -1 2 8.728543 6.417117 5.776919 -1 3 8.392608 5.805309 5.015159 -2 1 8.863915 8.702037 2.554285 -2 2 9.309151 9.372141 2.293701 -2 3 9.085081 8.594289 1.640998 -3 1 7.766034 9.206571 5.157206 -3 2 7.436968 9.510563 5.932019 -3 3 8.151500 8.814011 5.928483 -4 1 3.528933 9.106725 9.825926 -4 2 3.662784 9.795164 9.113102 -4 3 3.601099 8.889523 8.877111 -5 1 4.878068 4.047486 7.415983 -5 2 5.459460 3.343021 7.447309 -5 3 4.455447 3.222419 7.543428 -6 1 1.572995 4.615791 3.187377 -6 2 2.204032 4.015383 3.108300 -6 3 1.340641 3.794412 2.605136 -7 1 6.613857 6.826022 1.537009 -7 2 5.845737 7.248233 1.210012 -7 3 5.798833 6.239729 1.556982 -8 1 6.770742 3.445889 7.908434 -8 2 7.386164 3.148097 8.476814 -8 3 6.471729 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0.226977 6.811121 11.200412 -999 3 13.161540 6.090946 10.925821 -1000 1 11.532390 9.063788 8.846043 -1000 2 12.075407 9.625525 8.398049 -1000 3 11.230628 9.366558 8.017803 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=26 -1 1 7.897672 6.354111 5.589459 -1 2 8.740222 6.475916 5.802452 -1 3 8.392608 5.805309 5.015159 -2 1 8.863915 8.702037 2.554285 -2 2 9.306673 9.412134 2.250067 -2 3 9.085081 8.594289 1.640998 -3 1 7.766034 9.206571 5.157206 -3 2 7.384079 9.455149 5.895403 -3 3 8.109611 8.878280 5.926305 -4 1 3.575802 9.037179 9.787326 -4 2 3.662784 9.795164 9.113102 -4 3 3.601099 8.889523 8.877111 -5 1 4.945982 4.076776 7.408601 -5 2 5.459460 3.343021 7.447309 -5 3 4.455447 3.222419 7.543428 -6 1 1.572995 4.615791 3.187377 -6 2 2.226478 4.018583 3.131527 -6 3 1.340641 3.794412 2.605136 -7 1 6.613857 6.826022 1.537009 -7 2 5.840935 7.286571 1.219488 -7 3 5.798833 6.239729 1.556982 -8 1 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5.933704 11.048696 -999 2 0.179951 6.871471 11.213753 -999 3 13.161540 6.090946 10.925821 -1000 1 11.555732 9.133166 8.864014 -1000 2 12.039065 9.711045 8.492703 -1000 3 11.146855 9.474271 8.094332 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=40 -1 1 7.793131 6.428592 5.648795 -1 2 8.695546 6.342793 5.808930 -1 3 8.293291 5.851483 5.052538 -2 1 8.817237 8.690524 2.603773 -2 2 9.220233 9.386858 2.179698 -2 3 9.218925 8.630885 1.591117 -3 1 7.748192 9.235681 5.141378 -3 2 7.467327 9.465014 5.996148 -3 3 8.131031 8.752481 5.867579 -4 1 3.598100 9.140144 9.813963 -4 2 3.676987 9.701373 9.164227 -4 3 3.613177 8.769289 9.028365 -5 1 4.983858 4.066085 7.320538 -5 2 5.485254 3.318945 7.471279 -5 3 4.483762 3.304021 7.517659 -6 1 1.506268 4.552885 3.028553 -6 2 2.220737 3.979342 3.073631 -6 3 1.383027 3.701544 2.689947 -7 1 6.730444 6.848581 1.542763 -7 2 5.875746 7.206163 1.284817 -7 3 5.896609 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6.338821 0.342855 -995 2 12.579773 5.526664 0.938226 -995 3 12.236822 5.726879 -0.055789 -996 1 4.589229 9.615647 11.806891 -996 2 5.419704 9.524284 12.192966 -996 3 4.677879 8.822697 12.255752 -997 1 0.357040 10.489885 9.130615 -997 2 13.369473 9.989736 9.589236 -997 3 13.065192 10.768103 8.991074 -998 1 10.178942 5.015488 9.121491 -998 2 10.802634 4.331931 8.911691 -998 3 10.091787 4.150107 9.546010 -999 1 0.412210 6.017496 11.035611 -999 2 0.078380 6.838209 11.209132 -999 3 13.095357 6.091899 10.838188 -1000 1 11.617826 9.113524 8.883926 -1000 2 12.068218 9.764387 8.465897 -1000 3 11.207344 9.457787 8.105543 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=49 -1 1 7.846705 6.359818 5.596649 -1 2 8.714782 6.333108 5.908597 -1 3 8.333145 5.880691 5.029990 -2 1 8.817237 8.690524 2.603773 -2 2 9.275437 9.440012 2.309262 -2 3 9.154010 8.659316 1.632177 -3 1 7.784086 9.210120 5.149019 -3 2 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11.625549 9.131760 8.884176 -1000 2 12.068218 9.764387 8.465897 -1000 3 11.207344 9.457787 8.105543 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=50 -1 1 7.793748 6.372268 5.605492 -1 2 8.714782 6.333108 5.908597 -1 3 8.333145 5.880691 5.029990 -2 1 8.817237 8.690524 2.603773 -2 2 9.275437 9.440012 2.309262 -2 3 9.154010 8.659316 1.632177 -3 1 7.784086 9.210120 5.149019 -3 2 7.369028 9.455681 5.985210 -3 3 8.098166 8.780955 5.898992 -4 1 3.635671 9.136399 9.864268 -4 2 3.606283 9.760025 9.208985 -4 3 3.587943 8.761884 9.007616 -5 1 4.976218 4.054547 7.362305 -5 2 5.563868 3.354136 7.503656 -5 3 4.521336 3.207856 7.429448 -6 1 1.498766 4.596545 3.003501 -6 2 2.241971 4.115065 3.040068 -6 3 1.364642 3.667543 2.735946 -7 1 6.713707 6.846031 1.547935 -7 2 5.875746 7.206163 1.284817 -7 3 6.020090 6.215764 1.533949 -8 1 6.643031 3.427502 7.989748 -8 2 7.423582 3.157094 8.320743 -8 3 6.420968 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0.342855 -995 2 12.579773 5.526664 0.938226 -995 3 12.233494 5.735613 -0.061155 -996 1 4.560813 9.564558 11.718553 -996 2 5.419704 9.524284 12.192966 -996 3 4.677879 8.822697 12.255752 -997 1 0.352749 10.468233 9.148475 -997 2 13.369473 9.989736 9.589236 -997 3 13.065192 10.768103 8.991074 -998 1 10.176802 4.981465 9.150050 -998 2 10.802634 4.331931 8.911691 -998 3 10.091787 4.150107 9.546010 -999 1 0.351838 5.975376 11.100192 -999 2 0.078380 6.838209 11.209132 -999 3 13.071622 6.153083 10.868384 -1000 1 11.625549 9.131760 8.884176 -1000 2 12.068218 9.764387 8.465897 -1000 3 11.207344 9.457787 8.105543 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=52 -1 1 7.793748 6.372268 5.605492 -1 2 8.711460 6.279872 5.900671 -1 3 8.333145 5.880691 5.029990 -2 1 8.817237 8.690524 2.603773 -2 2 9.271759 9.376278 2.324730 -2 3 9.108607 8.678097 1.651279 -3 1 7.784086 9.210120 5.149019 -3 2 7.351496 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0.458490 -995 2 12.581318 5.515905 0.824306 -995 3 12.315507 5.723890 -0.119350 -996 1 4.587161 9.625460 11.863396 -996 2 5.468015 9.390185 12.191645 -996 3 4.682944 8.809453 12.227829 -997 1 0.364937 10.621461 9.120746 -997 2 13.350369 10.063976 9.567795 -997 3 13.003491 10.810045 9.019074 -998 1 10.142396 4.875639 9.069612 -998 2 10.874353 4.287324 8.791509 -998 3 10.253726 4.135319 9.593147 -999 1 0.417089 5.925285 11.009204 -999 2 0.091608 6.751461 11.251932 -999 3 13.095138 6.041964 10.940257 -1000 1 11.448718 9.074625 8.814903 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.204922 9.431723 7.980479 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=84 -1 1 7.760196 6.342149 5.604872 -1 2 8.659688 6.418771 5.805195 -1 3 8.335653 5.892546 5.072557 -2 1 8.752022 8.764665 2.610535 -2 2 9.318173 9.350351 2.289131 -2 3 9.165804 8.731230 1.618191 -3 1 7.788353 9.150273 5.153578 -3 2 7.330941 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10.960512 -1000 1 11.458095 9.041235 8.780741 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.200567 9.442394 7.960388 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=88 -1 1 7.760196 6.342149 5.604872 -1 2 8.649524 6.405121 5.818893 -1 3 8.375423 5.906350 5.062869 -2 1 8.773807 8.649754 2.639683 -2 2 9.318173 9.350351 2.289131 -2 3 9.165804 8.731230 1.618191 -3 1 7.762269 9.132006 5.152697 -3 2 7.393946 9.435686 5.892579 -3 3 8.141607 8.757704 5.947864 -4 1 3.613691 9.111219 9.817991 -4 2 3.512796 9.759338 9.165867 -4 3 3.685081 8.883022 8.818867 -5 1 5.047012 4.076468 7.413532 -5 2 5.518455 3.332708 7.421073 -5 3 4.529922 3.225529 7.450861 -6 1 1.471837 4.561428 3.007421 -6 2 2.105801 3.998805 3.207146 -6 3 1.317107 3.720229 2.767592 -7 1 6.613920 6.952044 1.584984 -7 2 5.800743 7.351009 1.338113 -7 3 5.946120 6.283876 1.512548 -8 1 6.819787 3.410892 7.934924 -8 2 7.465062 3.136012 8.418410 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1.627588 3.555205 -992 1 11.662357 8.061016 2.195760 -992 2 11.371830 8.760946 2.767392 -992 3 10.819728 7.895550 2.455368 -993 1 1.474245 12.527851 9.982251 -993 2 0.723594 12.402604 9.583537 -993 3 1.590022 12.244676 9.083548 -994 1 0.681917 0.589537 10.531118 -994 2 1.162032 0.046911 11.006812 -994 3 0.902164 13.338758 10.130982 -995 1 12.775779 6.333081 0.376928 -995 2 12.653928 5.539309 0.806419 -995 3 12.328222 5.728049 -0.104180 -996 1 4.602485 9.626374 11.760926 -996 2 5.432799 9.522713 12.118090 -996 3 4.637195 8.821791 12.224005 -997 1 0.332908 10.574785 8.998183 -997 2 13.368734 10.106619 9.577184 -997 3 12.976641 10.805887 8.950903 -998 1 10.301904 4.889680 9.126678 -998 2 10.922339 4.329457 8.909944 -998 3 10.221312 4.052253 9.541833 -999 1 0.392423 5.931347 11.041644 -999 2 0.093078 6.754054 11.155562 -999 3 13.069325 6.007253 10.956781 -1000 1 11.404120 9.024488 8.793903 -1000 2 11.909212 9.672907 8.498198 -1000 3 11.136774 9.426434 8.031248 diff --git a/test/data/noswap/linked_list/acceptance.dat b/test/data/noswap/linked_list/acceptance.dat deleted file mode 100644 index 002224c..0000000 --- a/test/data/noswap/linked_list/acceptance.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 [NaN] -1 [0.297] -2 [0.299] -4 [0.30975] -8 [0.3055] -9 [0.30507407407407405] -10 [0.3053666666666667] -12 [0.3059722222222222] -16 [0.3054375] -17 [0.30554901960784314] -18 [0.3046111111111111] -20 [0.30475] -24 [0.3061388888888889] -25 [0.30621333333333334] -26 [0.3061923076923077] -28 [0.30723809523809525] -32 [0.3073020833333333] -33 [0.30722222222222223] -34 [0.3073235294117647] -36 [0.3076388888888889] -40 [0.308175] -41 [0.308130081300813] -42 [0.3077857142857143] -44 [0.3076515151515152] -48 [0.3078194444444444] -49 [0.307578231292517] -50 [0.30728666666666665] -52 [0.30775] -56 [0.30749404761904764] -57 [0.3073801169590643] -58 [0.3072988505747126] -60 [0.30701666666666666] -64 [0.3063958333333333] -65 [0.30646666666666667] -66 [0.3066515151515152] -68 [0.3068578431372549] -72 [0.3071203703703704] -73 [0.3071506849315068] -74 [0.3070945945945946] -76 [0.307] -80 [0.3071875] -81 [0.3071769547325103] -82 [0.30708943089430896] -84 [0.30715476190476193] -88 [0.30729545454545454] -89 [0.3072134831460674] -90 [0.30723333333333336] -92 [0.3071557971014493] -96 [0.30689930555555556] -100 [0.30691] diff --git a/test/data/noswap/linked_list/energy.dat b/test/data/noswap/linked_list/energy.dat deleted file mode 100644 index a6b6b24..0000000 --- a/test/data/noswap/linked_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 25.658656622771982 -1 25.62069928005456 -2 25.615358427870607 -4 25.629476929377084 -8 25.694332221757406 -9 25.67025601026952 -10 25.670848694895263 -12 25.645448672140542 -16 25.661513032900785 -17 25.688397366276632 -18 25.640164307726934 -20 25.672913960412696 -24 25.698098065239677 -25 25.721364700909824 -26 25.697946797115055 -28 25.697826593493495 -32 25.703696543969535 -33 25.71351549743232 -34 25.72025383208768 -36 25.72263309339218 -40 25.70624875081045 -41 25.68347373283323 -42 25.67100545680016 -44 25.670733954971457 -48 25.69541729618574 -49 25.654110199497378 -50 25.68073630144482 -52 25.67397814019365 -56 25.6454696865814 -57 25.627959554660023 -58 25.60356460066973 -60 25.594838439235055 -64 25.59422785490828 -65 25.591211265087395 -66 25.607560288640027 -68 25.64213816279908 -72 25.6232336807275 -73 25.629821617963895 -74 25.649025442655677 -76 25.617809955257695 -80 25.617321354335566 -81 25.605426889921283 -82 25.59343362880215 -84 25.591261159160204 -88 25.638042877569557 -89 25.626720760575562 -90 25.637507152436 -92 25.65141668018934 -96 25.623294319683026 -100 25.592096346083693 diff --git a/test/data/noswap/linked_list/summary.log b/test/data/noswap/linked_list/summary.log deleted file mode 100644 index 8ac6019..0000000 --- a/test/data/noswap/linked_list/summary.log +++ /dev/null @@ -1,42 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:06:39.666 - -System: - Number of particles: 3000 - Dimensions: 3 - Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] - Density: 1.2000000000000004 - Temperature: 2.0 - Neighbour list: LinkedList - -Algorithms: - Metropolis - Calls: 100 - MC steps per simulation step: 3000 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 1.0 - StoreCallbacks - Calls: 49 - StoreTrajectories - Calls: 49 - StoreLastFrames - Calls: 1 - PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 2.332021838 s - Simulation size: 4.978377342224121 MB - Status: Completed on 2026-01-26T14:06:42.207 diff --git a/test/data/noswap/linked_list/trajectories/1/lastframe.exyz b/test/data/noswap/linked_list/trajectories/1/lastframe.exyz deleted file mode 100644 index e28ad2b..0000000 --- a/test/data/noswap/linked_list/trajectories/1/lastframe.exyz +++ /dev/null @@ -1,6004 +0,0 @@ -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=100 -1 1 7.752530 6.439119 5.544141 -1 2 8.553459 6.413721 5.852732 -1 3 8.371388 5.863330 5.067353 -2 1 8.772256 8.705862 2.662588 -2 2 9.227526 9.425911 2.348128 -2 3 9.108483 8.791102 1.610244 -3 1 7.754405 9.193679 5.226883 -3 2 7.414299 9.433532 5.948297 -3 3 8.115037 8.714767 5.876142 -4 1 3.568273 9.129274 9.744373 -4 2 3.610567 9.765454 9.180225 -4 3 3.687221 8.827908 8.890412 -5 1 5.032597 4.015463 7.508397 -5 2 5.522744 3.343628 7.510418 -5 3 4.529922 3.225529 7.450861 -6 1 1.435323 4.559448 2.951177 -6 2 2.131922 3.956631 3.170525 -6 3 1.317531 3.674326 2.698466 -7 1 6.613545 6.895479 1.628027 -7 2 5.884351 7.338382 1.353160 -7 3 5.868914 6.324736 1.521835 -8 1 6.802741 3.425356 7.885997 -8 2 7.499730 3.115295 8.475928 -8 3 6.525258 2.972318 8.682255 -9 1 5.752363 4.649597 5.979690 -9 2 5.714111 5.444563 5.617099 -9 3 4.974290 4.810402 5.508792 -10 1 10.892745 3.927649 6.970127 -10 2 10.847924 3.666326 7.796313 -10 3 10.478905 3.136954 7.057904 -11 1 4.982655 2.502461 8.929907 -11 2 4.426838 2.211571 9.570432 -11 3 4.211797 1.858837 8.742608 -12 1 5.040656 12.925917 1.155353 -12 2 5.694732 13.593185 1.476802 -12 3 5.704634 13.443117 0.554306 -13 1 9.133041 6.291838 9.098025 -13 2 8.846434 6.301804 9.981745 -13 3 8.731086 5.493460 9.278819 -14 1 2.790365 6.859111 5.761843 -14 2 2.449958 7.758236 5.830882 -14 3 2.047231 7.038309 5.160643 -15 1 10.813601 2.322982 4.791006 -15 2 11.517306 2.630317 4.358469 -15 3 11.331112 1.675468 4.282286 -16 1 0.657502 5.147336 10.813510 -16 2 0.789151 4.790252 9.942361 -16 3 0.835903 4.107587 10.657971 -17 1 10.346766 8.900303 3.920663 -17 2 11.137635 8.464462 3.675962 -17 3 10.335926 7.982698 4.135721 -18 1 4.682493 7.083583 8.904557 -18 2 4.881274 7.732078 8.298878 -18 3 5.294483 6.853534 8.233288 -19 1 4.095276 1.998254 0.482691 -19 2 4.233046 1.039144 0.627140 -19 3 4.960578 1.639117 0.168852 -20 1 10.487454 12.005364 2.505799 -20 2 11.131598 12.627490 2.235861 -20 3 10.378388 12.607289 1.665084 -21 1 8.718359 3.240895 5.212143 -21 2 9.318636 3.566161 4.701041 -21 3 8.573364 3.010969 4.316041 -22 1 11.820859 9.938820 10.132150 -22 2 12.310401 9.616354 9.488462 -22 3 11.422241 9.195991 9.719467 -23 1 4.994326 0.528732 2.136055 -23 2 5.232143 0.918791 2.981933 -23 3 5.675810 0.154439 2.569535 -24 1 13.330087 5.134001 10.558447 -24 2 13.566048 4.580821 11.204474 -24 3 12.601189 4.652799 11.011400 -25 1 8.647646 10.618963 0.916225 -25 2 8.531355 10.341209 1.793171 -25 3 8.994243 9.752216 1.166408 -26 1 9.822836 1.543716 7.865710 -26 2 10.006561 1.552564 8.773141 -26 3 9.303736 0.919603 8.304717 -27 1 12.814521 6.524504 12.849100 -27 2 12.009186 6.588116 13.175876 -27 3 12.153229 5.798847 12.458135 -28 1 12.682560 9.562657 6.002725 -28 2 13.003868 10.411168 5.785370 -28 3 12.520190 10.202294 6.604582 -29 1 10.567840 8.401880 5.173363 -29 2 9.967913 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-39 2 8.714762 10.612579 12.228329 -39 3 7.994179 10.815331 11.624809 -40 1 8.089072 4.798472 5.044960 -40 2 8.540625 4.087074 4.694933 -40 3 7.761076 3.885014 5.201676 -41 1 8.307943 4.230869 3.635226 -41 2 8.040637 4.964425 3.132118 -41 3 7.422771 4.118803 3.178617 -42 1 5.985384 4.265124 7.809174 -42 2 5.232668 4.309230 8.360701 -42 3 5.317143 4.979535 7.720195 -43 1 4.756423 13.373371 2.764960 -43 2 5.211455 12.687185 3.203675 -43 3 4.240239 12.644299 2.834837 -44 1 9.003826 3.382368 12.689847 -44 2 9.222910 4.211471 12.558214 -44 3 8.227383 3.829887 12.502186 -45 1 9.642183 6.331639 6.387226 -45 2 9.383012 6.172327 7.205055 -45 3 9.270936 5.407095 6.591502 -46 1 1.985092 11.720809 1.210097 -46 2 2.493344 11.083888 0.955341 -46 3 1.441678 11.291986 0.624100 -47 1 12.749277 3.676257 11.276474 -47 2 12.142153 4.240011 11.830331 -47 3 12.530360 3.375895 12.100426 -48 1 8.111165 5.050235 10.768247 -48 2 8.881535 5.161980 10.284018 -48 3 8.257505 4.573265 9.874171 -49 1 5.732882 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9.148310 11.402155 3.352913 -59 2 8.491253 11.213996 3.978613 -59 3 9.386389 10.748684 3.976260 -60 1 0.099330 8.871716 10.848781 -60 2 0.128252 9.475272 10.203648 -60 3 12.824846 9.189868 10.426013 -61 1 2.332442 1.808666 11.617369 -61 2 2.568582 2.182013 12.468914 -61 3 2.053379 1.257893 12.301854 -62 1 8.414159 11.664611 8.444103 -62 2 8.977316 11.374310 8.964102 -62 3 8.082868 10.920384 9.072030 -63 1 9.453177 2.866110 2.995216 -63 2 10.152419 3.301870 3.204717 -63 3 10.230590 2.390527 2.850032 -64 1 7.364632 6.773053 1.040197 -64 2 8.213378 6.579822 0.993236 -64 3 7.934542 7.545933 0.991547 -65 1 0.028230 5.894690 4.083801 -65 2 13.153652 6.493494 4.566326 -65 3 13.266589 5.567794 4.831465 -66 1 9.034865 1.981715 2.423352 -66 2 9.172128 1.599874 3.193429 -66 3 9.851819 1.509787 2.315561 -67 1 12.065176 6.305572 10.718323 -67 2 12.217800 5.567294 11.215783 -67 3 12.399664 5.652453 10.186024 -68 1 10.042866 9.443462 10.263221 -68 2 10.862319 9.402951 10.572762 -68 3 10.310183 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0.949712 13.503835 10.080433 -995 1 12.782104 6.288920 0.357712 -995 2 12.620597 5.490096 0.898976 -995 3 12.225035 5.694561 -0.079084 -996 1 4.543838 9.610605 11.747223 -996 2 5.359411 9.477718 12.172192 -996 3 4.693832 8.792792 12.179944 -997 1 0.357040 10.489885 9.130615 -997 2 13.373166 10.054535 9.571849 -997 3 13.065192 10.768103 8.991074 -998 1 10.159633 5.004868 9.129063 -998 2 10.762941 4.297114 8.906109 -998 3 10.068094 4.180394 9.561901 -999 1 0.447003 6.034629 11.004132 -999 2 0.127672 6.822460 11.199178 -999 3 13.141097 6.128312 10.955423 -1000 1 11.564252 9.062277 8.840335 -1000 2 12.034847 9.719934 8.492844 -1000 3 11.146855 9.474271 8.094332 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=42 -1 1 7.821011 6.377356 5.668255 -1 2 8.695546 6.342793 5.808930 -1 3 8.293291 5.851483 5.052538 -2 1 8.817237 8.690524 2.603773 -2 2 9.220233 9.386858 2.179698 -2 3 9.154010 8.659316 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5.927364 10.933252 -999 2 0.014874 6.775629 11.246858 -999 3 13.034150 6.093798 10.895926 -1000 1 11.523323 9.077980 8.814228 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.158285 9.467467 7.995958 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=68 -1 1 7.755789 6.295552 5.642188 -1 2 8.616647 6.401561 5.904875 -1 3 8.325682 5.862755 5.051819 -2 1 8.768987 8.740445 2.604793 -2 2 9.315452 9.378438 2.317365 -2 3 9.119035 8.684392 1.627034 -3 1 7.781733 9.140836 5.134875 -3 2 7.439075 9.466330 5.921937 -3 3 8.066170 8.754431 5.935427 -4 1 3.589651 9.049235 9.767402 -4 2 3.575902 9.790001 9.197232 -4 3 3.758081 8.802881 8.956106 -5 1 4.975982 4.057317 7.317882 -5 2 5.509083 3.369124 7.508073 -5 3 4.553295 3.227480 7.469243 -6 1 1.561374 4.583283 3.019563 -6 2 2.252907 3.977552 3.096433 -6 3 1.393179 3.691177 2.749969 -7 1 6.663422 6.888138 1.614981 -7 2 5.911248 7.240742 1.199817 -7 3 6.012125 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10.914498 -1000 1 11.547713 9.090662 8.820458 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.202515 9.449817 8.009490 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=76 -1 1 7.752349 6.280905 5.614026 -1 2 8.613923 6.382957 5.876259 -1 3 8.384171 5.881944 5.061163 -2 1 8.752022 8.764665 2.610535 -2 2 9.315452 9.378438 2.317365 -2 3 9.125770 8.703252 1.609936 -3 1 7.781733 9.140836 5.134875 -3 2 7.394893 9.480029 5.859853 -3 3 8.140653 8.759877 5.935191 -4 1 3.607590 9.089709 9.759153 -4 2 3.580339 9.794611 9.254821 -4 3 3.696613 8.818185 8.876051 -5 1 4.975982 4.057317 7.317882 -5 2 5.520773 3.389457 7.475290 -5 3 4.542938 3.268138 7.462465 -6 1 1.519162 4.545029 3.105013 -6 2 2.252907 3.977552 3.096433 -6 3 1.397414 3.683503 2.756673 -7 1 6.654830 6.969198 1.608588 -7 2 5.853954 7.256981 1.151837 -7 3 6.018035 6.289567 1.553991 -8 1 6.860714 3.482249 7.936479 -8 2 7.479685 3.048459 8.396408 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10.940257 -1000 1 11.553454 9.063927 8.750135 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.202515 9.449817 8.009490 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=81 -1 1 7.819465 6.323055 5.618248 -1 2 8.659688 6.418771 5.805195 -1 3 8.345232 5.865660 5.045444 -2 1 8.752022 8.764665 2.610535 -2 2 9.328152 9.336441 2.360901 -2 3 9.125770 8.703252 1.609936 -3 1 7.788353 9.150273 5.153578 -3 2 7.394893 9.480029 5.859853 -3 3 8.124080 8.799791 5.923824 -4 1 3.580070 9.067623 9.780802 -4 2 3.560024 9.782679 9.120999 -4 3 3.696613 8.818185 8.876051 -5 1 4.990562 4.059974 7.332854 -5 2 5.502004 3.346655 7.467010 -5 3 4.534844 3.231322 7.486511 -6 1 1.471837 4.561428 3.007421 -6 2 2.189062 3.954527 3.137712 -6 3 1.415649 3.682135 2.752595 -7 1 6.613920 6.952044 1.584984 -7 2 5.834865 7.227214 1.226761 -7 3 5.992726 6.233743 1.520299 -8 1 6.819787 3.410892 7.934924 -8 2 7.501798 3.043462 8.454159 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10.940257 -1000 1 11.448718 9.074625 8.814903 -1000 2 12.042479 9.712962 8.524061 -1000 3 11.204922 9.431723 7.980479 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=84 -1 1 7.760196 6.342149 5.604872 -1 2 8.659688 6.418771 5.805195 -1 3 8.335653 5.892546 5.072557 -2 1 8.752022 8.764665 2.610535 -2 2 9.318173 9.350351 2.289131 -2 3 9.165804 8.731230 1.618191 -3 1 7.788353 9.150273 5.153578 -3 2 7.330941 9.449567 5.893407 -3 3 8.120925 8.747534 5.901116 -4 1 3.580070 9.067623 9.780802 -4 2 3.560024 9.782679 9.120999 -4 3 3.685081 8.883022 8.818867 -5 1 4.926903 4.085705 7.368286 -5 2 5.518455 3.332708 7.421073 -5 3 4.563940 3.187163 7.475555 -6 1 1.471837 4.561428 3.007421 -6 2 2.197919 4.007462 3.122598 -6 3 1.317107 3.720229 2.767592 -7 1 6.613920 6.952044 1.584984 -7 2 5.879464 7.316922 1.248418 -7 3 5.980820 6.290422 1.565938 -8 1 6.819787 3.410892 7.934924 -8 2 7.501798 3.043462 8.454159 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8.793903 -1000 2 11.909212 9.672907 8.498198 -1000 3 11.079935 9.384529 8.008389 -3000 -Lattice="13.57208808297453 0.0 0.0 0.0 13.57208808297453 0.0 0.0 0.0 13.57208808297453" Properties=molecule:I:1:species:S:1:pos:R:3 Time=100 -1 1 7.752530 6.439119 5.544141 -1 2 8.553459 6.413721 5.852732 -1 3 8.371388 5.863330 5.067353 -2 1 8.772256 8.705862 2.662588 -2 2 9.227526 9.425911 2.348128 -2 3 9.108483 8.791102 1.610244 -3 1 7.754405 9.193679 5.226883 -3 2 7.414299 9.433532 5.948297 -3 3 8.115037 8.714767 5.876142 -4 1 3.568273 9.129274 9.744373 -4 2 3.610567 9.765454 9.180225 -4 3 3.687221 8.827908 8.890412 -5 1 5.032597 4.015463 7.508397 -5 2 5.522744 3.343628 7.510418 -5 3 4.529922 3.225529 7.450861 -6 1 1.435323 4.559448 2.951177 -6 2 2.131922 3.956631 3.170525 -6 3 1.317531 3.674326 2.698466 -7 1 6.613545 6.895479 1.628027 -7 2 5.884351 7.338382 1.353160 -7 3 5.868914 6.324736 1.521835 -8 1 6.802741 3.425356 7.885997 -8 2 7.499730 3.115295 8.475928 -8 3 6.525258 2.972318 8.682255 -9 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11.760926 -996 2 5.432799 9.522713 12.118090 -996 3 4.637195 8.821791 12.224005 -997 1 0.332908 10.574785 8.998183 -997 2 13.368734 10.106619 9.577184 -997 3 12.976641 10.805887 8.950903 -998 1 10.301904 4.889680 9.126678 -998 2 10.922339 4.329457 8.909944 -998 3 10.221312 4.052253 9.541833 -999 1 0.392423 5.931347 11.041644 -999 2 0.093078 6.754054 11.155562 -999 3 13.069325 6.007253 10.956781 -1000 1 11.404120 9.024488 8.793903 -1000 2 11.909212 9.672907 8.498198 -1000 3 11.136774 9.426434 8.031248 diff --git a/test/data/noswap/verlet_list/acceptance.dat b/test/data/noswap/verlet_list/acceptance.dat deleted file mode 100644 index b71e64c..0000000 --- a/test/data/noswap/verlet_list/acceptance.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 [NaN] -1 [0.3186046511627907] -2 [0.31511627906976747] -4 [0.323062015503876] -8 [0.32422480620155036] -9 [0.3246339362618432] -10 [0.32527131782945734] -12 [0.32370801033591734] -16 [0.32296511627906976] -17 [0.3226174190606475] -18 [0.3220499569336779] -20 [0.3236046511627907] -24 [0.3236111111111111] -25 [0.32306976744186044] -26 [0.3228980322003578] -28 [0.3218715393133998] -32 [0.32209302325581396] -33 [0.32217524077989196] -34 [0.32191062471500226] -36 [0.32123169681309216] -40 [0.3216279069767442] -41 [0.3217621478540367] -42 [0.32209302325581396] -44 [0.3216525722339676] -48 [0.32262596899224805] -49 [0.32246479987343774] -50 [0.3222480620155039] -52 [0.3224508050089445] -56 [0.3231312292358804] -57 [0.32345981232150145] -58 [0.32377706495589414] -60 [0.3243023255813953] -64 [0.32446705426356587] -65 [0.32453190220632083] -66 [0.32470049330514444] -68 [0.3245896032831737] -72 [0.32449397071490094] -73 [0.3245832005946692] -74 [0.3244709826105175] -76 [0.3243370053039576] -80 [0.3245058139534884] -81 [0.3244138195042588] -82 [0.3247305728871242] -84 [0.3246031746031746] -88 [0.32518498942917545] -89 [0.32506750283076385] -90 [0.32488372093023254] -92 [0.324654533198517] -96 [0.32458010335917314] -100 [0.32425581395348835] diff --git a/test/data/noswap/verlet_list/energy.dat b/test/data/noswap/verlet_list/energy.dat deleted file mode 100644 index f840435..0000000 --- a/test/data/noswap/verlet_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 -2.6768324076993806 -1 -2.6751716018817464 -2 -2.681530967970007 -4 -2.683345979437609 -8 -2.6845855631568174 -9 -2.6876750802889022 -10 -2.684294986771991 -12 -2.6844665641769914 -16 -2.681398126647027 -17 -2.688134723241993 -18 -2.692404508272071 -20 -2.6898233598885763 -24 -2.6876044546277096 -25 -2.6838190381937093 -26 -2.685790157342965 -28 -2.686489378754233 -32 -2.6877372049980837 -33 -2.6915199666847247 -34 -2.6939794225304925 -36 -2.691056542820091 -40 -2.686882507877133 -41 -2.685768686066481 -42 -2.686664466715337 -44 -2.690617193780109 -48 -2.6922523786901547 -49 -2.694031846588619 -50 -2.6846267067397007 -52 -2.683590438223438 -56 -2.6813911995332864 -57 -2.681063507627214 -58 -2.685850603339669 -60 -2.6853089684404563 -64 -2.6835823045304465 -65 -2.683222295599679 -66 -2.6831907917126365 -68 -2.6827418704222215 -72 -2.691259588567663 -73 -2.6899922801966993 -74 -2.6874321197157274 -76 -2.6951963791419455 -80 -2.6918841085549987 -81 -2.684310021995972 -82 -2.6935680985901254 -84 -2.694788660930477 -88 -2.6912545946871016 -89 -2.689218321219752 -90 -2.692749760031616 -92 -2.695898009729836 -96 -2.6938212717717716 -100 -2.7012960729628643 diff --git a/test/data/noswap/verlet_list/summary.log b/test/data/noswap/verlet_list/summary.log deleted file mode 100644 index 14267f2..0000000 --- a/test/data/noswap/verlet_list/summary.log +++ /dev/null @@ -1,42 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:05:36.152 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Neighbour list: VerletList - -Algorithms: - Metropolis - Calls: 100 - MC steps per simulation step: 1290 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 1.0 - StoreCallbacks - Calls: 49 - StoreTrajectories - Calls: 49 - StoreLastFrames - Calls: 1 - PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 0.605875365 s - Simulation size: 1.3499345779418945 MB - Status: Completed on 2026-01-26T14:05:36.933 diff --git a/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj b/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj deleted file mode 100644 index ef863d1..0000000 --- a/test/data/noswap/verlet_list/trajectories/1/lastframe.lammpstrj +++ /dev/null @@ -1,1299 +0,0 @@ -ITEM: TIMESTEP -100 -ITEM: NUMBER OF ATOMS -1290 -ITEM: BOX BOUNDS pp pp pp -0.0 32.8962 -0.0 32.8962 --0.1 0.1 -ITEM: ATOMS type x y -3 17.006206 17.437690 -1 17.666149 16.685331 -3 16.649909 16.454922 -1 17.953536 17.683334 -3 18.611533 16.968139 -1 19.479394 17.344975 -1 20.368686 16.616305 -3 20.434864 17.600541 -1 21.333454 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0.005681818181818182, 0.0] -2 [0.3101391650099404, 0.0057692307692307696, 0.0] -4 [0.31609756097560976, 0.005763688760806916, 0.0] -8 [0.30893909626719057, 0.004592700024172105, 0.0] -9 [0.3099389712292938, 0.0045297670405522, 0.0] -10 [0.3127458693941778, 0.005029013539651838, 0.0] -12 [0.31007751937984496, 0.00469559585492228, 0.0] -16 [0.3146282973621103, 0.004981773997569866, 0.00012135922330097087] -17 [0.3154332129963899, 0.005032021957913998, 0.0001142334932602239] -18 [0.31527512215848735, 0.004769647696476965, 0.00010766580534022394] -20 [0.315284178187404, 0.0046865846514352666, 9.66183574879227e-5] -24 [0.3170341962288271, 0.004550995530272247, 8.066467693796887e-5] -25 [0.31736526946107785, 0.004365110296983397, 7.747133560582585e-5] -26 [0.3165414641331566, 0.0044274350892991145, 7.4487895716946e-5] -28 [0.31678035470668486, 0.004533091568449683, 6.919936336585703e-5] -32 [0.31674480105781944, 0.004755227702249588, 6.0393767363208115e-5] -33 [0.317038942813706, 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6.438113632705618e-5] -64 [0.32636791883077665, 0.004350339204770163, 6.036642419486282e-5] -65 [0.32722294964885135, 0.004374925086899197, 5.938947618482005e-5] -66 [0.32688588007736946, 0.004397615252936663, 5.848466239728631e-5] -68 [0.3271075787680954, 0.004526442445424855, 5.68197960169323e-5] -72 [0.325712143928036, 0.004575729679969676, 5.366246310705661e-5] -73 [0.32528977871443626, 0.004539991988249432, 5.2987150615975623e-5] -74 [0.32525556535727257, 0.0045860678421760104, 5.229031583350764e-5] -76 [0.32567881296053297, 0.004649251239372223, 5.089706069474488e-5] -80 [0.32589862633417893, 0.0045598634479395266, 4.842966801462576e-5] -81 [0.32586394364865506, 0.00460019267822736, 4.78274386015257e-5] -82 [0.3258453203810947, 0.004614103936258771, 4.725562932684356e-5] -84 [0.3252699193658603, 0.0045499918750145085, 4.615526631588664e-5] -88 [0.32579283943098275, 0.004460422075760602, 4.398504508467121e-5] -89 [0.32553539176055735, 0.004475843608758611, 4.349906477010744e-5] -90 [0.3252029065567501, 0.0044472405414786535, 4.3037593337780555e-5] -92 [0.324981301421092, 0.004367552898274181, 4.2151407857022424e-5] -96 [0.3247379538479933, 0.0042454650714010035, 4.038772213247173e-5] -100 [0.32510335323840145, 0.004230431815966469, 3.877396715844982e-5] diff --git a/test/data/swap/empty_list/energy.dat b/test/data/swap/empty_list/energy.dat deleted file mode 100644 index c85fcf8..0000000 --- a/test/data/swap/empty_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 -2.6768324076993806 -1 -2.6780742623713616 -2 -2.679159983170061 -4 -2.6776605579201345 -8 -2.6719326588387404 -9 -2.672582165509976 -10 -2.6710027321339567 -12 -2.677806322374308 -16 -2.6797258480088084 -17 -2.678119029061469 -18 -2.676660389450696 -20 -2.680339522311908 -24 -2.685043610936571 -25 -2.686092154820173 -26 -2.6856112354318085 -28 -2.6828462513541753 -32 -2.686265430640596 -33 -2.685906797550722 -34 -2.685146748155477 -36 -2.6871343265716123 -40 -2.6907004150383194 -41 -2.6908404184675367 -42 -2.6939506395993633 -44 -2.6944798911828927 -48 -2.6948267529657386 -49 -2.69450756776238 -50 -2.6952232519614006 -52 -2.6965903157995634 -56 -2.690372431463135 -57 -2.6880233919966874 -58 -2.6872478617170263 -60 -2.6875926231251963 -64 -2.688267448319026 -65 -2.685793873862263 -66 -2.6880108307667268 -68 -2.6891825352619105 -72 -2.6902887563447253 -73 -2.6899474201020186 -74 -2.6890648633339667 -76 -2.689775811497479 -80 -2.690026170460292 -81 -2.6903107153947015 -82 -2.6887792310986702 -84 -2.685404690587603 -88 -2.6876852737264976 -89 -2.6884216456996097 -90 -2.688791416375731 -92 -2.6880526796769937 -96 -2.6832312313435134 -100 -2.681905047331292 diff --git a/test/data/swap/empty_list/summary.log b/test/data/swap/empty_list/summary.log deleted file mode 100644 index e3fd87b..0000000 --- a/test/data/swap/empty_list/summary.log +++ /dev/null @@ -1,52 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:05:39.808 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Neighbour list: EmptyList - -Algorithms: - Metropolis - Calls: 100 - MC steps per simulation step: 1290 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 0.19999999999999996 - Move 2: - Action: DiscreteSwap - Policy: DoubleUniform - Parameters: Float64[] - Weight: 0.4 - Move 3: - Action: DiscreteSwap - Policy: DoubleUniform - Parameters: Float64[] - Weight: 0.4 - StoreCallbacks - Calls: 49 - StoreTrajectories - Calls: 49 - StoreLastFrames - Calls: 1 - PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 12.151971292 s - Simulation size: 1.351893424987793 MB - Status: Completed on 2026-01-26T14:05:52.142 diff --git a/test/data/swap/linked_list/acceptance.dat b/test/data/swap/linked_list/acceptance.dat deleted file mode 100644 index 53c19ec..0000000 --- a/test/data/swap/linked_list/acceptance.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 [NaN, NaN, NaN] -1 [0.2682926829268293, 0.005681818181818182, 0.0] -2 [0.3101391650099404, 0.0057692307692307696, 0.0] -4 [0.31609756097560976, 0.005763688760806916, 0.0] -8 [0.30893909626719057, 0.004592700024172105, 0.0] -9 [0.3099389712292938, 0.0045297670405522, 0.0] -10 [0.3127458693941778, 0.005029013539651838, 0.0] -12 [0.31007751937984496, 0.00469559585492228, 0.0] -16 [0.3146282973621103, 0.004981773997569866, 0.00012135922330097087] -17 [0.3154332129963899, 0.005032021957913998, 0.0001142334932602239] -18 [0.31527512215848735, 0.004769647696476965, 0.00010766580534022394] -20 [0.315284178187404, 0.0046865846514352666, 9.66183574879227e-5] -24 [0.3170341962288271, 0.004550995530272247, 8.066467693796887e-5] -25 [0.31736526946107785, 0.004365110296983397, 7.747133560582585e-5] -26 [0.3165414641331566, 0.0044274350892991145, 7.4487895716946e-5] -28 [0.31678035470668486, 0.004533091568449683, 6.919936336585703e-5] -32 [0.31674480105781944, 0.004755227702249588, 6.0393767363208115e-5] -33 [0.317038942813706, 0.004664068957373952, 5.854458169896376e-5] -34 [0.3174134997163925, 0.004634662699547977, 5.692167577413479e-5] -36 [0.3175385934819897, 0.0044372294372294376, 5.367110347788751e-5] -40 [0.3176742395071236, 0.00453282643661354, 9.664170089393573e-5] -41 [0.3179853411012967, 0.004617288651942117, 9.416195856873823e-5] -42 [0.31835686777920413, 0.00460315246198912, 9.18822070106124e-5] -44 [0.3181379854475322, 0.004698581560283688, 8.77462378800509e-5] -48 [0.320342509603073, 0.004557106237539163, 8.049261480259187e-5] -49 [0.32102829375342895, 0.004540385534490999, 7.891725525786213e-5] -50 [0.32212906699484656, 0.004443058695143815, 7.739638558879301e-5] -52 [0.3235773562537048, 0.004314549410970211, 7.426661715558857e-5] -56 [0.32465122671981306, 0.00431860133040783, 6.902263942573165e-5] -57 [0.32483302975106254, 0.004314182017393686, 6.77943120572184e-5] -58 [0.3248922770964534, 0.004274798882493521, 6.6608938919603e-5] -60 [0.32435033686236764, 0.004227642276422764, 6.438113632705618e-5] -64 [0.32636791883077665, 0.004350339204770163, 6.036642419486282e-5] -65 [0.32722294964885135, 0.004374925086899197, 5.938947618482005e-5] -66 [0.32688588007736946, 0.004397615252936663, 5.848466239728631e-5] -68 [0.3271075787680954, 0.004526442445424855, 5.68197960169323e-5] -72 [0.325712143928036, 0.004575729679969676, 5.366246310705661e-5] -73 [0.32528977871443626, 0.004539991988249432, 5.2987150615975623e-5] -74 [0.32525556535727257, 0.0045860678421760104, 5.229031583350764e-5] -76 [0.32567881296053297, 0.004649251239372223, 5.089706069474488e-5] -80 [0.32589862633417893, 0.0045598634479395266, 4.842966801462576e-5] -81 [0.32586394364865506, 0.00460019267822736, 4.78274386015257e-5] -82 [0.3258453203810947, 0.004614103936258771, 4.725562932684356e-5] -84 [0.3252699193658603, 0.0045499918750145085, 4.615526631588664e-5] -88 [0.32579283943098275, 0.004460422075760602, 4.398504508467121e-5] -89 [0.32553539176055735, 0.004475843608758611, 4.349906477010744e-5] -90 [0.3252029065567501, 0.0044472405414786535, 4.3037593337780555e-5] -92 [0.324981301421092, 0.004367552898274181, 4.2151407857022424e-5] -96 [0.3247379538479933, 0.0042454650714010035, 4.038772213247173e-5] -100 [0.32510335323840145, 0.004230431815966469, 3.877396715844982e-5] diff --git a/test/data/swap/linked_list/energy.dat b/test/data/swap/linked_list/energy.dat deleted file mode 100644 index 9aaf7c5..0000000 --- a/test/data/swap/linked_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 -2.6768324076993806 -1 -2.6780742623713616 -2 -2.6791599831700617 -4 -2.6776605579201345 -8 -2.6719326588387378 -9 -2.672582165509974 -10 -2.671002732133955 -12 -2.6778063223743054 -16 -2.6797258480088053 -17 -2.6781190290614654 -18 -2.676660389450692 -20 -2.680339522311906 -24 -2.685043610936568 -25 -2.6860921548201695 -26 -2.685611235431805 -28 -2.682846251354172 -32 -2.6862654306405935 -33 -2.6859067975507194 -34 -2.685146748155474 -36 -2.687134326571608 -40 -2.690700415038315 -41 -2.6908404184675323 -42 -2.6939506395993584 -44 -2.694479891182888 -48 -2.694826752965733 -49 -2.694507567762374 -50 -2.695223251961395 -52 -2.696590315799558 -56 -2.6903724314631288 -57 -2.6880233919966807 -58 -2.6872478617170206 -60 -2.6875926231251914 -64 -2.6882674483190216 -65 -2.685793873862259 -66 -2.6880108307667245 -68 -2.6891825352619088 -72 -2.690288756344725 -73 -2.689947420102019 -74 -2.689064863333966 -76 -2.6897758114974795 -80 -2.690026170460291 -81 -2.6903107153947 -82 -2.6887792310986685 -84 -2.685404690587601 -88 -2.687685273726494 -89 -2.688421645699607 -90 -2.688791416375728 -92 -2.6880526796769915 -96 -2.6832312313435107 -100 -2.681905047331291 diff --git a/test/data/swap/linked_list/summary.log b/test/data/swap/linked_list/summary.log deleted file mode 100644 index 7eedc08..0000000 --- a/test/data/swap/linked_list/summary.log +++ /dev/null @@ -1,52 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:05:53.150 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Neighbour list: LinkedList - -Algorithms: - Metropolis - Calls: 100 - MC steps per simulation step: 1290 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 0.19999999999999996 - Move 2: - Action: DiscreteSwap - Policy: DoubleUniform - Parameters: Float64[] - Weight: 0.4 - Move 3: - Action: DiscreteSwap - Policy: DoubleUniform - Parameters: Float64[] - Weight: 0.4 - StoreCallbacks - Calls: 49 - StoreTrajectories - Calls: 49 - StoreLastFrames - Calls: 1 - PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 0.981162628 s - Simulation size: 1.3518867492675781 MB - Status: Completed on 2026-01-26T14:05:54.256 diff --git a/test/data/test/particles/KA2D_distribution/acceptance.dat b/test/data/test/particles/KA2D_distribution/acceptance.dat deleted file mode 100644 index 274096e..0000000 --- a/test/data/test/particles/KA2D_distribution/acceptance.dat +++ /dev/null @@ -1,11 +0,0 @@ -0 [NaN] -100 [0.32425581395348835] -200 [0.324046511627907] -300 [0.3241860465116279] -400 [0.32392248062015505] -500 [0.3242108527131783] -600 [0.32372739018087854] -700 [0.32363344407530453] -800 [0.3234186046511628] -900 [0.3235650301464255] -1000 [0.323706976744186] diff --git a/test/data/test/particles/KA2D_distribution/energy.dat b/test/data/test/particles/KA2D_distribution/energy.dat deleted file mode 100644 index c7fedf2..0000000 --- a/test/data/test/particles/KA2D_distribution/energy.dat +++ /dev/null @@ -1,11 +0,0 @@ -0 -2.6768324076993806 -100 -2.7012960729628603 -200 -2.67583642738049 -300 -2.6856109062776783 -400 -2.6884270190639703 -500 -2.6862201420784424 -600 -2.682559554085764 -700 -2.679253309532344 -800 -2.6839473186552842 -900 -2.683329340055123 -1000 -2.687556100880116 diff --git a/test/data/test/particles/KA2D_distribution/summary.log b/test/data/test/particles/KA2D_distribution/summary.log deleted file mode 100644 index 3246743..0000000 --- a/test/data/test/particles/KA2D_distribution/summary.log +++ /dev/null @@ -1,42 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 1000 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2026-01-26T14:05:11.995 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Neighbour list: LinkedList - -Algorithms: - Metropolis - Calls: 1000 - MC steps per simulation step: 1290 - Seed: 10 - Parallel: false - Moves: - Move 1: - Action: Displacement - Policy: SimpleGaussian - Parameters: [0.05] - Weight: 1.0 - Arianna.StoreCallbacks - Calls: 10 - Arianna.StoreTrajectories - Calls: 10 - Arianna.StoreLastFrames - Calls: 1 - Arianna.PrintTimeSteps - Calls: 10 - -Report: - Simulation time: 4.714242049 s - Simulation size: 0.31807708740234375 MB - Status: Completed on 2026-01-26T14:05:17.115