From ca4f35796dc289fc720664df3d9476b1802f1a5e Mon Sep 17 00:00:00 2001 From: Leonardo Galliano Date: Tue, 24 Feb 2026 14:19:45 +0100 Subject: [PATCH 1/3] Fix SoftSpheres potential --- src/models.jl | 92 +- test/data/noswap/empty_list/acceptance.dat | 50 + test/data/noswap/empty_list/energy.dat | 50 + test/data/noswap/empty_list/summary.log | 43 + .../empty_list/trajectories/1/lastframe.dat | 1 + .../trajectories/1/lastframe.lammpstrj | 3009 + .../empty_list/trajectories/1/trajectory.dat | 0 .../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 | 43 + .../linked_list/trajectories/1/lastframe.dat | 1 + .../trajectories/1/lastframe.lammpstrj | 3009 + .../linked_list/trajectories/1/trajectory.dat | 50 + .../trajectories/1/trajectory.exyz | 150100 +++++++++++++++ test/data/swap/empty_list/acceptance.dat | 50 + test/data/swap/empty_list/energy.dat | 50 + test/data/swap/empty_list/summary.log | 53 + test/data/swap/linked_list/acceptance.dat | 50 + test/data/swap/linked_list/energy.dat | 50 + test/data/swap/linked_list/summary.log | 53 + 21 files changed, 306908 insertions(+), 46 deletions(-) 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.dat create mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.lammpstrj create mode 100644 test/data/noswap/empty_list/trajectories/1/trajectory.dat 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.dat create mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.lammpstrj create mode 100644 test/data/noswap/linked_list/trajectories/1/trajectory.dat create mode 100644 test/data/noswap/linked_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 diff --git a/src/models.jl b/src/models.jl index 388792f..d1fba54 100644 --- a/src/models.jl +++ b/src/models.jl @@ -49,11 +49,11 @@ A struct representing a soft-sphere interaction model where particles interact v - `rcut::T`: Cutoff distance matrix beyond which interactions are neglected. - `shift::T`: Shift matrix to ensure the potential is zero at the cutoff distance. """ -struct SoftSpheres{T<:AbstractArray, N<:Number} <: DiscreteModel +struct SoftSpheres{T<:AbstractFloat,N<:Number} <: DiscreteModel name::String ϵ::T σ::T - σ2::T + σ2:: n::Int ndiv2::N rcut::T @@ -61,9 +61,9 @@ struct SoftSpheres{T<:AbstractArray, N<:Number} <: DiscreteModel shift::T end -function SoftSpheres(ϵ, σ, n; rcut=2.5*σ, name="SoftSpheres") - σ2 = σ ^ 2 - rcut2 = rcut ^ 2 +function SoftSpheres(ϵ, σ, n; rcut=2.5 * σ, name="SoftSpheres") + σ2 = σ^2 + rcut2 = rcut^2 ndiv2 = isodd(n) ? n / 2 : n ÷ 2 shift = inverse_power(rcut2, ϵ, σ2, ndiv2) return SoftSpheres(name, ϵ, σ, σ2, n, ndiv2, rcut, rcut2, shift) @@ -76,10 +76,10 @@ end function BHHP() ϵ = [1.0 1.0; 1.0 1.0] σ = [1.0 1.2; 1.2 1.4] - LJ_11 = SoftSpheres(ϵ[1,1], σ[1,1], 12) - LJ_12 = SoftSpheres(ϵ[1,2], σ[1,2], 12) - LJ_21 = SoftSpheres(ϵ[2,1], σ[2,1], 12) - LJ_22 = SoftSpheres(ϵ[2,2], σ[2,2], 12) + LJ_11 = SoftSpheres(ϵ[1, 1], σ[1, 1], 12) + LJ_12 = SoftSpheres(ϵ[1, 2], σ[1, 2], 12) + LJ_21 = SoftSpheres(ϵ[2, 1], σ[2, 1], 12) + LJ_22 = SoftSpheres(ϵ[2, 2], σ[2, 2], 12) return [LJ_11 LJ_12; LJ_21 LJ_22] end @@ -107,9 +107,9 @@ struct LennardJones{T<:AbstractFloat} <: DiscreteModel shift::T end -function LennardJones(ϵ, σ; rcut=2.5*σ, name="LennardJones", shift_potential=true) - σ2 = σ ^ 2 - rcut2 = rcut ^ 2 +function LennardJones(ϵ, σ; rcut=2.5 * σ, name="LennardJones", shift_potential=true) + σ2 = σ^2 + rcut2 = rcut^2 if shift_potential shift = lennard_jones(rcut2, 4ϵ, σ2) else @@ -125,10 +125,10 @@ end function KobAndersen() ϵ = [1.0 1.5; 1.5 0.5] σ = [1.0 0.8; 0.8 0.88] - LJ_11 = LennardJones(ϵ[1,1], σ[1,1]) - LJ_12 = LennardJones(ϵ[1,2], σ[1,2]) - LJ_21 = LennardJones(ϵ[2,1], σ[2,1]) - LJ_22 = LennardJones(ϵ[2,2], σ[2,2]) + LJ_11 = LennardJones(ϵ[1, 1], σ[1, 1]) + LJ_12 = LennardJones(ϵ[1, 2], σ[1, 2]) + LJ_21 = LennardJones(ϵ[2, 1], σ[2, 1]) + LJ_22 = LennardJones(ϵ[2, 2], σ[2, 2]) return [LJ_11 LJ_12; LJ_21 LJ_22] end @@ -147,18 +147,18 @@ struct SmoothLennardJones{T<:AbstractFloat} <: DiscreteModel rcut2::T end -function SmoothLennardJones(ϵ::T, σ::T; rcut::T=2.5*σ, name = "SmoothLennardJones") where T <: AbstractFloat +function SmoothLennardJones(ϵ::T, σ::T; rcut::T=2.5 * σ, name="SmoothLennardJones") where T<:AbstractFloat C0 = T(0.04049023795) C2 = T(-0.00970155098) C4 = T(0.00062012616) - σ2= σ ^ 2 + σ2 = σ^2 C2_σ2 = C2 / σ2 - C4_σ4 = C4 / σ2 ^ 2 - rcut2= rcut^2 + C4_σ4 = C4 / σ2^2 + rcut2 = rcut^2 return SmoothLennardJones(name, ϵ, σ, 4ϵ, σ2, C0, C2_σ2, C4_σ4, rcut, rcut2) end -function potential(r2::T, model::SmoothLennardJones) where T <: AbstractFloat +function potential(r2::T, model::SmoothLennardJones) where T<:AbstractFloat ϵ4 = model.ϵ4 lj = lennard_jones(r2, ϵ4, model.σ2) shift = ϵ4 * (model.C0 + r2 * muladd(r2, model.C4_σ4, model.C2_σ2)) @@ -168,13 +168,13 @@ end function JBB() ϵ = [1.0 1.5 0.75; 1.5 0.5 1.5; 0.75 1.5 0.75] σ = [1.0 0.8 0.9; 0.8 0.88 0.8; 0.9 0.8 0.94] - JBB_11 = SmoothLennardJones(ϵ[1,1], σ[1,1]) - JBB_12 = SmoothLennardJones(ϵ[1,2], σ[1,2]) - JBB_13 = SmoothLennardJones(ϵ[1,3], σ[1,3]) - JBB_22 = SmoothLennardJones(ϵ[2,2], σ[2,2]) - JBB_23 = SmoothLennardJones(ϵ[2,3], σ[2,3]) - JBB_33 = SmoothLennardJones(ϵ[3,3], σ[3,3]) - return SMatrix{3, 3, typeof(JBB_11), 9}([JBB_11 JBB_12 JBB_13; JBB_12 JBB_22 JBB_23; JBB_13 JBB_23 JBB_33]) + JBB_11 = SmoothLennardJones(ϵ[1, 1], σ[1, 1]) + JBB_12 = SmoothLennardJones(ϵ[1, 2], σ[1, 2]) + JBB_13 = SmoothLennardJones(ϵ[1, 3], σ[1, 3]) + JBB_22 = SmoothLennardJones(ϵ[2, 2], σ[2, 2]) + JBB_23 = SmoothLennardJones(ϵ[2, 3], σ[2, 3]) + JBB_33 = SmoothLennardJones(ϵ[3, 3], σ[3, 3]) + return SMatrix{3,3,typeof(JBB_11),9}([JBB_11 JBB_12 JBB_13; JBB_12 JBB_22 JBB_23; JBB_13 JBB_23 JBB_33]) #return [JBB_11 JBB_12 JBB_13; JBB_12 JBB_22 JBB_23; JBB_13 JBB_23 JBB_33] end @@ -201,12 +201,12 @@ end function GeneralKG(ϵ, σ, k, r0; rcut=2^(1 / 6) * σ, ϵbond=ϵ, σbond=σ, rcutbond=rcut) name = "GeneralKG" - r02 = r0 ^ 2 - rcut2 = rcut ^ 2 - rcut2bond = rcutbond ^2 - kr02 = - k * r02 / 2 - σ2 = σ ^ 2 - σ2bond = σbond ^ 2 + r02 = r0^2 + rcut2 = rcut^2 + rcut2bond = rcutbond^2 + kr02 = -k * r02 / 2 + σ2 = σ^2 + σ2bond = σbond^2 shift = lennard_jones(rcut2, 4ϵ, σ2) shiftbond = lennard_jones(rcut2bond, 4ϵbond, σ2bond) return GeneralKG(name, ϵ, 4ϵ, ϵbond, 4ϵbond, σ2, σ2bond, shift, shiftbond, k, kr02, r02, rcut, rcut2, rcutbond, rcut2bond) @@ -220,7 +220,7 @@ end u_fene = r2 ≤ model.r02 ? fene(r2, model.kr02, model.r02) : Inf u_lj = 0.0 if r2 ≤ model.rcut2bond - u_lj += lennard_jones(r2, model.ϵ4bond, model.σ2bond) - model.shiftbond + u_lj += lennard_jones(r2, model.ϵ4bond, model.σ2bond) - model.shiftbond end return u_fene + u_lj end @@ -229,16 +229,16 @@ cutoff(model::DiscreteModel) = model.rcut cutoff2(model::DiscreteModel) = model.rcut2 function Trimer() - ϵ = SMatrix{3, 3, Float64}([1.0 1.0 1.0; 1.0 1.0 1.0; 1.0 1.0 1.0]) - σ = SMatrix{3, 3, Float64}([0.9 0.95 1.0; 0.95 1.0 1.05; 1.0 1.05 1.1]) - k = SMatrix{3, 3, Float64}([0.0 33.241 30.0; 33.241 0.0 27.210884; 30.0 27.210884 0.0]) - r0 = SMatrix{3, 3, Float64}([0.0 1.425 1.5; 1.425 0.0 1.575; 1.5 1.575 0.0]) - KG_11 = GeneralKG(ϵ[1,1], σ[1,1], k[1,1], r0[1,1]) - KG_12 = GeneralKG(ϵ[1,2], σ[1,2], k[1,2], r0[1,2]) - KG_13 = GeneralKG(ϵ[1,3], σ[1,3], k[1,3], r0[1,3]) - KG_22 = GeneralKG(ϵ[2,2], σ[2,2], k[2,2], r0[2,2]) - KG_23 = GeneralKG(ϵ[2,3], σ[2,3], k[2,3], r0[2,3]) - KG_33 = GeneralKG(ϵ[3,3], σ[3,3], k[3,3], r0[3,3]) - return SMatrix{3, 3, typeof(KG_11), 9}([KG_11 KG_12 KG_13; KG_12 KG_22 KG_23; KG_13 KG_23 KG_33]) + ϵ = SMatrix{3,3,Float64}([1.0 1.0 1.0; 1.0 1.0 1.0; 1.0 1.0 1.0]) + σ = SMatrix{3,3,Float64}([0.9 0.95 1.0; 0.95 1.0 1.05; 1.0 1.05 1.1]) + k = SMatrix{3,3,Float64}([0.0 33.241 30.0; 33.241 0.0 27.210884; 30.0 27.210884 0.0]) + r0 = SMatrix{3,3,Float64}([0.0 1.425 1.5; 1.425 0.0 1.575; 1.5 1.575 0.0]) + KG_11 = GeneralKG(ϵ[1, 1], σ[1, 1], k[1, 1], r0[1, 1]) + KG_12 = GeneralKG(ϵ[1, 2], σ[1, 2], k[1, 2], r0[1, 2]) + KG_13 = GeneralKG(ϵ[1, 3], σ[1, 3], k[1, 3], r0[1, 3]) + KG_22 = GeneralKG(ϵ[2, 2], σ[2, 2], k[2, 2], r0[2, 2]) + KG_23 = GeneralKG(ϵ[2, 3], σ[2, 3], k[2, 3], r0[2, 3]) + KG_33 = GeneralKG(ϵ[3, 3], σ[3, 3], k[3, 3], r0[3, 3]) + return SMatrix{3,3,typeof(KG_11),9}([KG_11 KG_12 KG_13; KG_12 KG_22 KG_23; KG_13 KG_23 KG_33]) end ############################################################################### 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..e7dd61c --- /dev/null +++ b/test/data/noswap/empty_list/energy.dat @@ -0,0 +1,50 @@ +0 25.658656622771982 +1 25.620699280054552 +2 25.61535842787057 +4 25.629476929377066 +8 25.694332221757286 +9 25.67025601026936 +10 25.670848694895152 +12 25.645448672140542 +16 25.66151303290072 +17 25.688397366276593 +18 25.64016430772697 +20 25.672913960412643 +24 25.698098065239552 +25 25.721364700909664 +26 25.69794679711483 +28 25.697826593493353 +32 25.70369654396926 +33 25.71351549743209 +34 25.720253832087472 +36 25.722633093391924 +40 25.706248750810143 +41 25.683473732832834 +42 25.671005456799705 +44 25.67073395497089 +48 25.695417296185244 +49 25.6541101994969 +50 25.680736301444316 +52 25.673978140193146 +56 25.645469686580956 +57 25.627959554659494 +58 25.603564600669152 +60 25.59483843923456 +64 25.594227854907764 +65 25.591211265086958 +66 25.607560288639604 +68 25.64213816279864 +72 25.623233680726955 +73 25.62982161796338 +74 25.64902544265513 +76 25.617809955257215 +80 25.617321354335115 +81 25.605426889920796 +82 25.593433628801662 +84 25.591261159159778 +88 25.638042877569088 +89 25.626720760575065 +90 25.637507152435447 +92 25.65141668018883 +96 25.623294319682284 +100 25.592096346082947 diff --git a/test/data/noswap/empty_list/summary.log b/test/data/noswap/empty_list/summary.log new file mode 100644 index 0000000..fa0c501 --- /dev/null +++ b/test/data/noswap/empty_list/summary.log @@ -0,0 +1,43 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2025-03-19T16:42:30.473 + +System: + Number of particles: 3000 + Dimensions: 3 + Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] + Density: 1.2000000000000004 + Temperature: 2.0 + Cell list: EmptyList + Model: GeneralKG + +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: 17.519521584 s + Simulation size: 5.050764083862305 MB + Status: Completed on 2025-03-19T16:42:48.163 diff --git a/test/data/noswap/empty_list/trajectories/1/lastframe.dat b/test/data/noswap/empty_list/trajectories/1/lastframe.dat new file mode 100644 index 0000000..71d522c --- /dev/null +++ b/test/data/noswap/empty_list/trajectories/1/lastframe.dat @@ -0,0 +1 @@ +100, Atoms{2, Vector{Int64}, JBB{SMatrix{3, 3, Float64, 9}, Float64}, EmptyList, ParticlesMC.SpeciesList, Float64}(SVector{2, Float64}[[17.006206326503136, 17.437690497536938], [17.666148767372512, 16.685330868118218], [16.649908865141693, 16.454921660560654], [17.953535638312182, 17.683334458674004], [18.61153262562722, 16.968138986841733], [19.479393682344558, 17.344974878405818], [20.368685732010128, 16.616305457949405], [20.434863914903367, 17.60054092230788], [21.333453739590382, 17.002530782924676], [22.04012628849399, 17.675105544940532], [22.232445742433708, 16.82229622799282], [23.003872050465688, 17.293229144176905], 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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..34395f8 --- /dev/null +++ b/test/data/noswap/linked_list/energy.dat @@ -0,0 +1,50 @@ +0 25.658656622771982 +1 25.620699280054552 +2 25.61535842787057 +4 25.629476929377066 +8 25.694332221757282 +9 25.67025601026936 +10 25.670848694895152 +12 25.645448672140542 +16 25.66151303290072 +17 25.688397366276593 +18 25.64016430772697 +20 25.672913960412643 +24 25.698098065239552 +25 25.72136470090967 +26 25.697946797114827 +28 25.697826593493353 +32 25.70369654396926 +33 25.71351549743209 +34 25.720253832087472 +36 25.722633093391924 +40 25.706248750810143 +41 25.683473732832837 +42 25.671005456799705 +44 25.6707339549709 +48 25.69541729618525 +49 25.6541101994969 +50 25.680736301444316 +52 25.673978140193146 +56 25.645469686580956 +57 25.627959554659494 +58 25.60356460066916 +60 25.59483843923456 +64 25.594227854907764 +65 25.59121126508696 +66 25.607560288639604 +68 25.64213816279864 +72 25.623233680726955 +73 25.62982161796338 +74 25.64902544265513 +76 25.617809955257215 +80 25.617321354335115 +81 25.605426889920796 +82 25.593433628801662 +84 25.59126115915977 +88 25.638042877569088 +89 25.626720760575058 +90 25.637507152435447 +92 25.65141668018883 +96 25.623294319682284 +100 25.592096346082947 diff --git a/test/data/noswap/linked_list/summary.log b/test/data/noswap/linked_list/summary.log new file mode 100644 index 0000000..5ee1dcb --- /dev/null +++ b/test/data/noswap/linked_list/summary.log @@ -0,0 +1,43 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2025-03-19T16:42:49.020 + +System: + Number of particles: 3000 + Dimensions: 3 + Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] + Density: 1.2000000000000004 + Temperature: 2.0 + Cell list: LinkedList + Model: GeneralKG + +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: 1.728963083 s + Simulation size: 10.273453712463379 MB + Status: Completed on 2025-03-19T16:42:50.907 diff --git a/test/data/noswap/linked_list/trajectories/1/lastframe.dat b/test/data/noswap/linked_list/trajectories/1/lastframe.dat new file mode 100644 index 0000000..7ff3aa0 --- /dev/null +++ b/test/data/noswap/linked_list/trajectories/1/lastframe.dat @@ -0,0 +1 @@ +100, Atoms{2, Vector{Int64}, JBB{SMatrix{3, 3, Float64, 9}, Float64}, LinkedList{Float64, 2}, ParticlesMC.SpeciesList, Float64}(SVector{2, Float64}[[17.006206326503136, 17.437690497536938], [17.666148767372512, 16.685330868118218], [16.649908865141693, 16.454921660560654], [17.953535638312182, 17.683334458674004], [18.61153262562722, 16.968138986841733], [19.479393682344558, 17.344974878405818], [20.368685732010128, 16.616305457949405], [20.434863914903367, 17.60054092230788], [21.333453739590382, 17.002530782924676], [22.04012628849399, 17.675105544940532], [22.232445742433708, 16.82229622799282], [23.003872050465688, 17.293229144176905], [24.08630185220975, 17.32403808665903], [23.787509674305888, 16.436101422046054], [24.68514605257233, 16.689175602572032], [25.173912232576168, 17.40331527200018], [26.16828003054501, 17.06053285318289], [27.166150309059283, 16.800230654553197], [26.970178469606346, 17.69499927649662], [27.91950527999326, 17.442755961005226], 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mode 100644 index 0000000..93f11e8 --- /dev/null +++ b/test/data/noswap/linked_list/trajectories/1/trajectory.exyz @@ -0,0 +1,150100 @@ +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 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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/swap/empty_list/acceptance.dat b/test/data/swap/empty_list/acceptance.dat new file mode 100644 index 0000000..53c19ec --- /dev/null +++ b/test/data/swap/empty_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] 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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..61fbe18 --- /dev/null +++ b/test/data/swap/empty_list/energy.dat @@ -0,0 +1,50 @@ +0 -2.6768324076993806 +1 -2.678074262371361 +2 -2.6791599831700577 +4 -2.677660557920132 +8 -2.6719326588387324 +9 -2.6725821655099686 +10 -2.6710027321339496 +12 -2.6778063223743 +16 -2.6797258480087964 +17 -2.678119029061458 +18 -2.676660389450684 +20 -2.6803395223119004 +24 -2.6850436109365616 +25 -2.6860921548201655 +26 -2.6856112354318 +28 -2.682846251354169 +32 -2.6862654306405913 +33 -2.685906797550714 +34 -2.6851467481554696 +36 -2.6871343265716043 +40 -2.690700415038317 +41 -2.6908404184675327 +42 -2.693950639599356 +44 -2.6944798911828904 +48 -2.694826752965738 +49 -2.6945075677623813 +50 -2.695223251961401 +52 -2.6965903157995634 +56 -2.690372431463136 +57 -2.688023391996685 +58 -2.68724786171703 +60 -2.6875926231251954 +64 -2.688267448319031 +65 -2.685793873862265 +66 -2.688010830766731 +68 -2.6891825352619163 +72 -2.690288756344735 +73 -2.689947420102026 +74 -2.689064863333975 +76 -2.6897758114974875 +80 -2.6900261704602992 +81 -2.6903107153947095 +82 -2.688779231098679 +84 -2.6854046905876077 +88 -2.687685273726506 +89 -2.6884216456996164 +90 -2.6887914163757376 +92 -2.688052679677003 +96 -2.683231231343521 +100 -2.6819050473313006 diff --git a/test/data/swap/empty_list/summary.log b/test/data/swap/empty_list/summary.log new file mode 100644 index 0000000..2bc74ab --- /dev/null +++ b/test/data/swap/empty_list/summary.log @@ -0,0 +1,53 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2025-03-19T16:42:20.581 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Cell list: EmptyList + Model: JBB + +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: 4.793766583 s + Simulation size: 1.3547801971435547 MB + Status: Completed on 2025-03-19T16:42:25.507 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, 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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..aae18e5 --- /dev/null +++ b/test/data/swap/linked_list/energy.dat @@ -0,0 +1,50 @@ +0 -2.67683240769938 +1 -2.678074262371361 +2 -2.679159983170058 +4 -2.677660557920132 +8 -2.671932658838732 +9 -2.672582165509969 +10 -2.6710027321339496 +12 -2.6778063223743 +16 -2.679725848008797 +17 -2.678119029061458 +18 -2.6766603894506846 +20 -2.6803395223119004 +24 -2.6850436109365616 +25 -2.6860921548201655 +26 -2.6856112354318005 +28 -2.682846251354169 +32 -2.6862654306405913 +33 -2.685906797550714 +34 -2.6851467481554705 +36 -2.6871343265716043 +40 -2.690700415038317 +41 -2.6908404184675327 +42 -2.693950639599356 +44 -2.6944798911828896 +48 -2.694826752965738 +49 -2.6945075677623813 +50 -2.6952232519614014 +52 -2.6965903157995634 +56 -2.6903724314631354 +57 -2.6880233919966856 +58 -2.68724786171703 +60 -2.6875926231251963 +64 -2.688267448319031 +65 -2.685793873862265 +66 -2.688010830766731 +68 -2.6891825352619163 +72 -2.690288756344735 +73 -2.6899474201020266 +74 -2.689064863333975 +76 -2.6897758114974875 +80 -2.6900261704602997 +81 -2.6903107153947095 +82 -2.688779231098679 +84 -2.685404690587608 +88 -2.6876852737265065 +89 -2.688421645699617 +90 -2.6887914163757376 +92 -2.688052679677003 +96 -2.683231231343521 +100 -2.6819050473313006 diff --git a/test/data/swap/linked_list/summary.log b/test/data/swap/linked_list/summary.log new file mode 100644 index 0000000..73d7841 --- /dev/null +++ b/test/data/swap/linked_list/summary.log @@ -0,0 +1,53 @@ +SIMULATION SUMMARY + +Simulation: + Steps: 100 + Number of chains: 1 + Number of algorithms: 5 + Verbose: true + Started on 2025-03-19T16:42:26.147 + +System: + Number of particles: 1290 + Dimensions: 2 + Cell: [32.8962, 32.8962] + Density: 1.192060351952634 + Temperature: 0.231 + Cell list: LinkedList + Model: JBB + +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: 0.85285825 s + Simulation size: 1.3547821044921875 MB + Status: Completed on 2025-03-19T16:42:27.097 From f29d5c95e96f02ef2a90209f981f2f7ab35ea771 Mon Sep 17 00:00:00 2001 From: Leonardo Galliano Date: Tue, 24 Feb 2026 14:20:30 +0100 Subject: [PATCH 2/3] Remove data from git --- test/data/noswap/empty_list/acceptance.dat | 50 - test/data/noswap/empty_list/energy.dat | 50 - test/data/noswap/empty_list/summary.log | 43 - .../empty_list/trajectories/1/lastframe.dat | 1 - .../trajectories/1/lastframe.lammpstrj | 3009 - .../empty_list/trajectories/1/trajectory.dat | 0 .../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 | 43 - .../linked_list/trajectories/1/lastframe.dat | 1 - .../trajectories/1/lastframe.lammpstrj | 3009 - .../linked_list/trajectories/1/trajectory.dat | 50 - .../trajectories/1/trajectory.exyz | 150100 --------------- test/data/swap/empty_list/acceptance.dat | 50 - test/data/swap/empty_list/energy.dat | 50 - test/data/swap/empty_list/summary.log | 53 - test/data/swap/linked_list/acceptance.dat | 50 - test/data/swap/linked_list/energy.dat | 50 - test/data/swap/linked_list/summary.log | 53 - 20 files changed, 306862 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.dat delete mode 100644 test/data/noswap/empty_list/trajectories/1/lastframe.lammpstrj delete mode 100644 test/data/noswap/empty_list/trajectories/1/trajectory.dat 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.dat delete mode 100644 test/data/noswap/linked_list/trajectories/1/lastframe.lammpstrj delete mode 100644 test/data/noswap/linked_list/trajectories/1/trajectory.dat delete mode 100644 test/data/noswap/linked_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 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 e7dd61c..0000000 --- a/test/data/noswap/empty_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 25.658656622771982 -1 25.620699280054552 -2 25.61535842787057 -4 25.629476929377066 -8 25.694332221757286 -9 25.67025601026936 -10 25.670848694895152 -12 25.645448672140542 -16 25.66151303290072 -17 25.688397366276593 -18 25.64016430772697 -20 25.672913960412643 -24 25.698098065239552 -25 25.721364700909664 -26 25.69794679711483 -28 25.697826593493353 -32 25.70369654396926 -33 25.71351549743209 -34 25.720253832087472 -36 25.722633093391924 -40 25.706248750810143 -41 25.683473732832834 -42 25.671005456799705 -44 25.67073395497089 -48 25.695417296185244 -49 25.6541101994969 -50 25.680736301444316 -52 25.673978140193146 -56 25.645469686580956 -57 25.627959554659494 -58 25.603564600669152 -60 25.59483843923456 -64 25.594227854907764 -65 25.591211265086958 -66 25.607560288639604 -68 25.64213816279864 -72 25.623233680726955 -73 25.62982161796338 -74 25.64902544265513 -76 25.617809955257215 -80 25.617321354335115 -81 25.605426889920796 -82 25.593433628801662 -84 25.591261159159778 -88 25.638042877569088 -89 25.626720760575065 -90 25.637507152435447 -92 25.65141668018883 -96 25.623294319682284 -100 25.592096346082947 diff --git a/test/data/noswap/empty_list/summary.log b/test/data/noswap/empty_list/summary.log deleted file mode 100644 index fa0c501..0000000 --- a/test/data/noswap/empty_list/summary.log +++ /dev/null @@ -1,43 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2025-03-19T16:42:30.473 - -System: - Number of particles: 3000 - Dimensions: 3 - Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] - Density: 1.2000000000000004 - Temperature: 2.0 - Cell list: EmptyList - Model: GeneralKG - -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: 17.519521584 s - Simulation size: 5.050764083862305 MB - Status: Completed on 2025-03-19T16:42:48.163 diff --git a/test/data/noswap/empty_list/trajectories/1/lastframe.dat b/test/data/noswap/empty_list/trajectories/1/lastframe.dat deleted file mode 100644 index 71d522c..0000000 --- a/test/data/noswap/empty_list/trajectories/1/lastframe.dat +++ /dev/null @@ -1 +0,0 @@ -100, Atoms{2, Vector{Int64}, JBB{SMatrix{3, 3, Float64, 9}, Float64}, EmptyList, ParticlesMC.SpeciesList, Float64}(SVector{2, Float64}[[17.006206326503136, 17.437690497536938], [17.666148767372512, 16.685330868118218], [16.649908865141693, 16.454921660560654], [17.953535638312182, 17.683334458674004], [18.61153262562722, 16.968138986841733], [19.479393682344558, 17.344974878405818], [20.368685732010128, 16.616305457949405], [20.434863914903367, 17.60054092230788], [21.333453739590382, 17.002530782924676], [22.04012628849399, 17.675105544940532], [22.232445742433708, 16.82229622799282], [23.003872050465688, 17.293229144176905], 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pp -0.0 13.57208808297453 -0.0 13.57208808297453 -0.0 13.57208808297453 -ITEM: ATOMS molecule type x y z -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 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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/empty_list/trajectories/1/trajectory.dat b/test/data/noswap/empty_list/trajectories/1/trajectory.dat deleted file mode 100644 index e69de29..0000000 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 4.185564 10.494252 -17 1 10.356183 8.976527 4.102431 -17 2 11.103390 8.567240 3.800417 -17 3 10.383587 8.049260 4.187559 -18 1 4.619872 7.114189 8.931992 -18 2 4.889914 7.612203 8.255472 -18 3 5.265247 6.749710 8.158187 -19 1 4.210476 1.960963 0.482027 -19 2 4.304511 1.089405 0.705565 -19 3 5.059107 1.596722 0.279983 -20 1 10.264383 12.001197 2.363408 -20 2 11.107672 12.484881 2.302221 -20 3 10.454062 12.640195 1.610864 -21 1 8.657880 3.494818 5.226043 -21 2 9.438888 3.499662 4.836571 -21 3 8.727920 3.065636 4.350522 -22 1 11.845200 9.969728 10.185371 -22 2 12.278138 9.610198 9.425224 -22 3 11.374253 9.315443 9.780391 -23 1 4.850120 0.560919 2.175605 -23 2 5.091422 0.932620 2.992587 -23 3 5.570227 0.173924 2.611300 -24 1 13.286508 5.161769 10.554844 -24 2 13.453388 4.500952 11.258662 -24 3 12.515450 4.708072 10.860717 -25 1 8.746816 10.631823 0.826717 -25 2 8.671021 10.429457 1.773653 -25 3 8.979785 9.746392 1.191546 -26 1 9.847840 1.590561 7.885478 -26 2 10.026416 1.450093 8.775385 -26 3 9.396194 0.913855 8.266043 -27 1 12.874781 6.541771 12.821728 -27 2 12.054746 6.666867 13.132739 -27 3 12.193913 5.841956 12.454999 -28 1 12.675097 9.560397 5.842512 -28 2 13.213275 10.347865 5.795955 -28 3 12.590027 10.144109 6.608353 -29 1 10.619894 8.612646 5.032275 -29 2 10.075920 8.700609 5.833324 -29 3 9.717168 8.684009 4.859048 -30 1 0.622254 9.713762 7.553514 -30 2 1.435274 9.701347 7.899769 -30 3 0.997311 8.942941 7.288286 -31 1 4.481030 7.590023 12.044738 -31 2 4.011313 6.856866 12.172334 -31 3 4.127511 7.276794 11.222271 -32 1 6.536160 0.953564 6.539211 -32 2 6.753121 1.734299 6.178581 -32 3 6.136917 1.052382 5.724934 -33 1 13.198083 10.353286 0.475747 -33 2 0.354709 10.684501 0.076820 -33 3 13.116790 10.396114 13.090497 -34 1 3.669823 4.040428 12.136068 -34 2 4.080591 4.362955 11.307352 -34 3 3.381288 3.703935 11.214607 -35 1 4.385458 8.408954 9.951985 -35 2 4.630996 9.259690 9.994038 -35 3 4.865047 8.735005 9.254221 -36 1 6.714285 1.999724 10.571291 -36 2 7.104867 2.764496 10.591277 -36 3 6.311674 2.703177 10.025236 -37 1 3.731665 1.445968 7.186155 -37 2 3.891290 1.145070 8.033832 -37 3 3.338433 0.637706 7.359392 -38 1 10.281037 12.456545 9.570920 -38 2 11.126832 12.767256 9.693254 -38 3 10.962486 11.863999 9.579903 -39 1 8.721311 11.245775 11.833729 -39 2 8.577207 10.445057 12.160003 -39 3 7.978471 10.756979 11.511967 -40 1 7.984665 4.814891 4.919510 -40 2 8.510258 4.149658 4.455146 -40 3 7.848858 3.857462 5.224960 -41 1 8.285835 4.313518 3.568077 -41 2 8.011755 5.020133 3.111671 -41 3 7.482564 4.201305 3.114714 -42 1 5.789039 4.238131 7.614486 -42 2 5.318581 4.191053 8.353546 -42 3 5.096850 4.936628 7.781228 -43 1 4.723880 13.342349 2.713082 -43 2 5.152049 12.604318 3.145515 -43 3 4.152455 12.542278 2.791448 -44 1 8.932790 3.379473 12.542090 -44 2 9.175543 4.170225 12.620723 -44 3 8.156022 3.898871 12.639965 -45 1 9.471885 6.337619 6.439814 -45 2 9.315694 5.917564 7.243379 -45 3 8.877026 5.575531 6.430336 -46 1 1.948794 11.789172 1.253046 -46 2 2.450066 11.037952 1.063901 -46 3 1.594081 11.293472 0.586898 -47 1 12.783276 3.703562 11.261632 -47 2 12.295177 4.260509 11.776459 -47 3 12.488780 3.361145 12.115169 -48 1 7.941235 4.969308 10.693039 -48 2 8.822702 5.239257 10.299370 -48 3 8.183972 4.607964 9.903693 -49 1 5.557151 2.856205 9.376763 -49 2 5.491733 3.839889 9.438371 -49 3 5.303207 3.292933 8.564035 -50 1 10.726049 1.549373 7.666678 -50 2 11.013623 1.128816 6.975069 -50 3 10.132352 0.867931 7.319408 -51 1 6.926725 4.136004 13.486196 -51 2 7.024586 3.824410 0.742738 -51 3 6.263250 4.349907 0.540620 -52 1 3.144661 2.075733 6.906837 -52 2 2.871119 2.714548 7.514543 -52 3 2.995924 1.697193 7.793867 -53 1 2.956522 3.095586 13.329338 -53 2 2.231626 3.563982 0.095275 -53 3 2.221954 2.926214 12.869164 -54 1 13.517691 5.959599 0.811547 -54 2 0.804278 6.096618 0.375938 -54 3 0.036186 6.487348 13.478934 -55 1 10.451822 7.111869 0.474291 -55 2 10.719791 6.311415 0.652097 -55 3 9.751486 6.511572 0.847870 -56 1 5.320699 3.769636 5.980654 -56 2 5.646201 3.893486 6.741297 -56 3 4.844560 3.280314 6.590020 -57 1 5.134625 0.541842 9.049504 -57 2 5.438039 13.562297 9.713856 -57 3 5.295324 13.270727 8.699106 -58 1 1.269898 10.986513 13.250709 -58 2 1.888392 11.635390 13.021623 -58 3 2.002589 10.803513 12.571141 -59 1 9.196737 11.444301 3.280337 -59 2 8.511983 11.269802 3.792946 -59 3 9.359396 10.820521 3.948586 -60 1 0.050656 8.982382 10.789591 -60 2 0.149786 9.209037 9.970390 -60 3 12.810058 9.355859 10.424935 -61 1 2.456376 1.661365 11.374937 -61 2 2.662101 2.157822 12.130219 -61 3 2.077945 1.330228 12.315453 -62 1 8.346887 11.605548 8.567310 -62 2 8.983530 11.199924 9.055824 -62 3 7.991892 10.882845 9.169255 -63 1 9.416194 2.955445 3.324253 -63 2 10.286949 3.271741 3.372541 -63 3 10.087161 2.461463 2.857482 -64 1 7.454189 6.698284 0.846703 -64 2 8.302060 6.519720 0.968429 -64 3 7.978770 7.449672 1.017549 -65 1 0.056458 6.083821 4.110731 -65 2 13.055376 6.547914 4.538475 -65 3 13.323945 5.596089 4.790408 -66 1 8.792963 1.835069 2.463785 -66 2 9.182675 1.507768 3.122861 -66 3 9.760539 1.423836 2.390045 -67 1 12.133273 6.475873 10.776400 -67 2 12.109221 5.566467 11.191852 -67 3 12.382235 5.728026 10.246348 -68 1 9.940155 9.397556 10.183917 -68 2 10.656409 9.454899 10.623510 -68 3 10.268794 8.488912 10.328489 -69 1 7.488429 10.040222 9.575808 -69 2 7.882125 9.352612 9.986225 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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 7.319788 9.420373 5.898598 -3 3 8.245010 8.951932 6.007650 -4 1 3.669015 9.228922 9.852365 -4 2 3.561430 9.810927 9.089919 -4 3 3.615190 8.836927 8.949118 -5 1 4.920374 4.039193 7.462794 -5 2 5.397721 3.328981 7.488639 -5 3 4.455447 3.222419 7.543428 -6 1 1.385894 4.523846 3.116240 -6 2 2.180450 4.088097 3.032380 -6 3 1.294288 3.764071 2.557331 -7 1 6.548810 6.842891 1.522024 -7 2 5.787933 7.243490 1.373744 -7 3 5.823627 6.266377 1.496635 -8 1 6.623879 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8.906305 -1000 2 12.119106 9.641858 8.398472 -1000 3 11.213867 9.367302 8.068430 -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=9 -1 1 7.835852 6.373213 5.355108 -1 2 8.672046 6.353972 5.790527 -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 9.183982 8.651599 1.666641 -3 1 7.784402 9.067938 5.134513 -3 2 7.319788 9.420373 5.898598 -3 3 8.245010 8.951932 6.007650 -4 1 3.658101 9.202200 9.818471 -4 2 3.606030 9.767118 9.079560 -4 3 3.615190 8.836927 8.949118 -5 1 4.920374 4.039193 7.462794 -5 2 5.397721 3.328981 7.488639 -5 3 4.455447 3.222419 7.543428 -6 1 1.455537 4.624152 3.093544 -6 2 2.229120 4.124975 3.085428 -6 3 1.294288 3.764071 2.557331 -7 1 6.627563 6.832133 1.530769 -7 2 5.839683 7.252665 1.243232 -7 3 5.823627 6.266377 1.496635 -8 1 6.716408 3.277172 7.866611 -8 2 7.434984 3.091588 8.442150 -8 3 6.429218 2.973498 8.670001 -9 1 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-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=17 -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 8.740107 8.735834 2.561614 -2 2 9.270870 9.396589 2.234856 -2 3 9.138630 8.574126 1.706395 -3 1 7.761885 9.185123 5.153080 -3 2 7.326499 9.439712 5.942638 -3 3 8.168982 8.940748 5.961239 -4 1 3.633187 9.165373 9.766719 -4 2 3.606030 9.767118 9.079560 -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 1.545460 4.710678 3.107105 -6 2 2.169448 3.986786 3.071033 -6 3 1.317090 3.810979 2.542305 -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 6.728815 3.335095 7.930303 -8 2 7.373787 3.121116 8.455266 -8 3 6.440753 2.842026 8.627382 -9 1 5.712940 4.669895 6.037129 -9 2 5.736427 5.513041 5.765902 -9 3 4.970161 4.876913 5.524739 -10 1 10.805424 3.962998 6.786191 -10 2 10.978063 3.779742 7.661254 -10 3 10.372591 3.242960 7.071827 -11 1 4.814274 2.559643 8.840230 -11 2 4.563082 2.306548 9.627897 -11 3 4.144302 1.815426 8.781051 -12 1 5.117023 12.906615 1.186697 -12 2 5.594627 13.555972 1.569024 -12 3 5.623217 13.379055 0.583577 -13 1 9.178659 6.366107 9.076512 -13 2 8.829458 6.239546 9.879612 -13 3 8.685643 5.505791 9.266983 -14 1 2.703094 6.752158 5.589088 -14 2 2.594519 7.656817 5.774355 -14 3 1.924821 6.992695 5.142821 -15 1 10.794439 2.309053 4.815130 -15 2 11.438994 2.625788 4.326445 -15 3 11.241200 1.658933 4.364774 -16 1 0.658626 5.201372 10.670737 -16 2 0.893490 4.802585 9.893910 -16 3 0.725374 4.189732 10.685483 -17 1 10.407875 8.905708 4.067614 -17 2 11.172129 8.496741 3.780856 -17 3 10.388975 7.957046 4.266906 -18 1 4.687304 7.039026 8.930083 -18 2 4.908514 7.665686 8.294703 -18 3 5.288626 6.729968 8.177748 -19 1 4.235350 1.953830 0.538743 -19 2 4.309968 1.121753 0.770917 -19 3 5.029535 1.632176 0.239442 -20 1 10.354054 11.876732 2.293952 -20 2 11.162790 12.555727 2.305128 -20 3 10.475129 12.523989 1.602554 -21 1 8.703030 3.424186 5.250301 -21 2 9.424851 3.460795 4.741625 -21 3 8.622087 3.055235 4.422611 -22 1 11.879534 9.963006 10.220875 -22 2 12.246062 9.677170 9.497457 -22 3 11.434396 9.244544 9.829176 -23 1 4.818822 0.629552 2.215597 -23 2 5.105315 0.931716 3.008765 -23 3 5.585703 0.195655 2.563877 -24 1 13.355395 5.195010 10.650010 -24 2 13.601783 4.611666 11.327093 -24 3 12.729774 4.594764 10.976863 -25 1 8.777416 10.714290 0.913665 -25 2 8.566929 10.456245 1.815312 -25 3 8.917425 9.809046 1.087625 -26 1 9.818188 1.614185 7.866123 -26 2 10.033912 1.522225 8.725429 -26 3 9.392029 0.874970 8.359260 -27 1 12.892812 6.553072 12.818886 -27 2 12.065446 6.618591 13.004063 -27 3 12.249322 5.919100 12.408933 -28 1 12.579016 9.542999 5.906076 -28 2 13.173865 10.320965 5.680496 -28 3 12.514911 10.248489 6.559963 -29 1 10.641257 8.553503 5.158417 -29 2 10.102229 8.876596 5.764568 -29 3 9.764218 8.644063 4.843983 -30 1 0.613261 9.730476 7.642923 -30 2 1.463156 9.724706 7.876076 -30 3 1.127148 8.929618 7.218617 -31 1 4.492971 7.573312 12.088060 -31 2 3.997275 6.826415 12.155286 -31 3 4.039061 7.338190 11.226849 -32 1 6.539297 0.882197 6.521383 -32 2 6.902314 1.620520 6.188339 -32 3 6.245814 1.043994 5.681535 -33 1 13.268226 10.414065 0.455452 -33 2 0.394729 10.684141 -0.005054 -33 3 13.170488 10.299067 13.156677 -34 1 3.692341 4.113534 12.069078 -34 2 3.890026 4.491319 11.180207 -34 3 3.385935 3.669883 11.254068 -35 1 4.262818 8.519608 9.911268 -35 2 4.634695 9.352722 10.071926 -35 3 4.960326 8.726059 9.341305 -36 1 6.707005 2.016218 10.627406 -36 2 7.157068 2.736520 10.666428 -36 3 6.354822 2.579646 10.029173 -37 1 3.722680 1.518093 7.215910 -37 2 3.793427 1.145832 8.092985 -37 3 3.383357 0.672014 7.297623 -38 1 10.382559 12.411456 9.599625 -38 2 11.208337 12.754460 9.754755 -38 3 11.038706 11.780146 9.543349 -39 1 8.721672 11.228930 11.815694 -39 2 8.601474 10.497718 12.237345 -39 3 7.960549 10.750564 11.523561 -40 1 7.992129 4.843352 4.869983 -40 2 8.572534 4.176302 4.589374 -40 3 7.810049 3.887143 5.146624 -41 1 8.240803 4.331324 3.609028 -41 2 7.895284 5.077911 3.173690 -41 3 7.513804 4.241026 2.951960 -42 1 5.848102 4.214211 7.643672 -42 2 5.294470 4.129345 8.372748 -42 3 5.166797 4.930658 7.715150 -43 1 4.727457 13.252752 2.743707 -43 2 5.092773 12.627496 3.321119 -43 3 4.126535 12.528631 2.870541 -44 1 8.935362 3.400322 12.509922 -44 2 9.262434 4.231480 12.604128 -44 3 8.227728 3.939496 12.589340 -45 1 9.557210 6.361685 6.383000 -45 2 9.257074 6.074849 7.270419 -45 3 9.036297 5.545791 6.445890 -46 1 2.014413 11.792580 1.288142 -46 2 2.478887 11.027996 0.940758 -46 3 1.576762 11.291326 0.646471 -47 1 12.820596 3.573856 11.263939 -47 2 12.319505 4.241817 11.767750 -47 3 12.495421 3.381949 12.175017 -48 1 8.052309 5.017317 10.693869 -48 2 8.788256 5.277972 10.298349 -48 3 8.180538 4.633173 9.830546 -49 1 5.636402 2.935783 9.424146 -49 2 5.584541 3.804729 9.375875 -49 3 5.473563 3.137057 8.536363 -50 1 10.713617 1.490894 7.792995 -50 2 11.006562 1.043410 7.036045 -50 3 10.127665 0.851177 7.305314 -51 1 6.976477 4.116521 13.393456 -51 2 7.003497 3.786454 0.696362 -51 3 6.292073 4.400191 0.556541 -52 1 3.180893 2.113381 6.918377 -52 2 2.817745 2.748801 7.405883 -52 3 2.999322 1.788560 7.830525 -53 1 2.946291 3.162853 13.378040 -53 2 2.235081 3.521237 0.088545 -53 3 2.221954 2.926214 12.869164 -54 1 13.547360 5.873125 0.743585 -54 2 0.786780 6.197744 0.384458 -54 3 0.011814 6.423268 13.540208 -55 1 10.461411 7.146886 0.461066 -55 2 10.700909 6.335141 0.727586 -55 3 9.771481 6.723563 0.908134 -56 1 5.293402 3.839206 5.983527 -56 2 5.720227 3.970101 6.766450 -56 3 4.924731 3.290757 6.545814 -57 1 5.163629 0.482990 9.050435 -57 2 5.464210 13.535414 9.665981 -57 3 5.494386 13.203814 8.749505 -58 1 1.288066 10.976774 13.291512 -58 2 1.929074 11.680580 12.888153 -58 3 1.946861 10.804123 12.559165 -59 1 9.129723 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-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=20 -1 1 7.901204 6.440154 5.429617 -1 2 8.709306 6.389880 5.760707 -1 3 8.477455 5.829392 4.981140 -2 1 8.843766 8.670134 2.535981 -2 2 9.309151 9.372141 2.293701 -2 3 9.128883 8.573518 1.657142 -3 1 7.766034 9.206571 5.157206 -3 2 7.358052 9.427194 5.988134 -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 1.635846 4.626076 3.110276 -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 5.834952 7.236572 1.205972 -7 3 5.843481 6.252404 1.446296 -8 1 6.770742 3.445889 7.908434 -8 2 7.400719 3.102991 8.472909 -8 3 6.435392 2.865804 8.634960 -9 1 5.712940 4.669895 6.037129 -9 2 5.710340 5.533337 5.694886 -9 3 4.970161 4.876913 5.524739 -10 1 10.790681 3.981283 6.787269 -10 2 11.006539 3.791299 7.635556 -10 3 10.372591 3.242960 7.071827 -11 1 4.780311 2.545213 8.835208 -11 2 4.563082 2.306548 9.627897 -11 3 4.134165 1.868010 8.804302 -12 1 5.117023 12.906615 1.186697 -12 2 5.594627 13.555972 1.569024 -12 3 5.623217 13.379055 0.583577 -13 1 9.178659 6.366107 9.076512 -13 2 8.829458 6.239546 9.879612 -13 3 8.685643 5.505791 9.266983 -14 1 2.740630 6.752536 5.618729 -14 2 2.619098 7.653550 5.807259 -14 3 1.924821 6.992695 5.142821 -15 1 10.794439 2.309053 4.815130 -15 2 11.438994 2.625788 4.326445 -15 3 11.265695 1.675930 4.370945 -16 1 0.681599 5.199018 10.690495 -16 2 0.821491 4.822213 9.901414 -16 3 0.725374 4.189732 10.685483 -17 1 10.407875 8.905708 4.067614 -17 2 11.183568 8.505447 3.766118 -17 3 10.378630 7.961668 4.247640 -18 1 4.687304 7.039026 8.930083 -18 2 4.892358 7.644698 8.287110 -18 3 5.288626 6.729968 8.177748 -19 1 4.235350 1.953830 0.538743 -19 2 4.187370 1.111461 0.802884 -19 3 5.022805 1.635775 0.285080 -20 1 10.492182 11.879945 2.341707 -20 2 11.153685 12.585651 2.366650 -20 3 10.490724 12.554170 1.596966 -21 1 8.703030 3.424186 5.250301 -21 2 9.424851 3.460795 4.741625 -21 3 8.622087 3.055235 4.422611 -22 1 11.879534 9.963006 10.220875 -22 2 12.246062 9.677170 9.497457 -22 3 11.434396 9.244544 9.829176 -23 1 4.818822 0.629552 2.215597 -23 2 5.053163 1.034472 2.989704 -23 3 5.594146 0.260930 2.549437 -24 1 13.292107 5.197614 10.636586 -24 2 13.676127 4.660918 11.344955 -24 3 12.720298 4.591948 10.986966 -25 1 8.729818 10.725360 0.957644 -25 2 8.621588 10.485586 1.775777 -25 3 8.917425 9.809046 1.087625 -26 1 9.838044 1.638104 7.838333 -26 2 10.033912 1.522225 8.725429 -26 3 9.392029 0.874970 8.359260 -27 1 12.892812 6.553072 12.818886 -27 2 12.062452 6.636892 12.983967 -27 3 12.233250 5.874264 12.401708 -28 1 12.695323 9.519571 5.908384 -28 2 13.169089 10.321987 5.662145 -28 3 12.479279 10.221895 6.535233 -29 1 10.641257 8.553503 5.158417 -29 2 10.028730 8.854838 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8.556285 10.439746 12.231122 -39 3 7.953189 10.752932 11.560094 -40 1 7.992129 4.843352 4.869983 -40 2 8.499683 4.225534 4.515061 -40 3 7.810049 3.887143 5.146624 -41 1 8.244370 4.316061 3.595979 -41 2 7.884305 5.047801 3.162103 -41 3 7.504270 4.254477 2.964739 -42 1 5.826377 4.268110 7.682256 -42 2 5.299433 4.144520 8.368767 -42 3 5.191976 4.949607 7.749841 -43 1 4.727457 13.252752 2.743707 -43 2 5.092773 12.627496 3.321119 -43 3 4.108065 12.547306 2.880609 -44 1 8.936008 3.376157 12.542239 -44 2 9.262434 4.231480 12.604128 -44 3 8.228598 3.956985 12.633299 -45 1 9.557210 6.361685 6.383000 -45 2 9.252096 5.994045 7.282030 -45 3 9.084979 5.547024 6.477073 -46 1 1.992989 11.823760 1.254438 -46 2 2.457117 11.032408 0.930640 -46 3 1.576762 11.291326 0.646471 -47 1 12.748348 3.611237 11.207904 -47 2 12.319505 4.241817 11.767750 -47 3 12.501756 3.384161 12.155407 -48 1 8.052309 5.017317 10.693869 -48 2 8.788256 5.277972 10.298349 -48 3 8.180538 4.633173 9.830546 -49 1 5.712427 2.847629 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-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=25 -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 9.306673 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 8.151500 8.814011 5.928483 -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 4.878068 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 5.848013 7.272215 1.197745 -7 3 5.798833 6.239729 1.556982 -8 1 6.752073 3.431213 7.862399 -8 2 7.386164 3.148097 8.476814 -8 3 6.471729 2.822602 8.615561 -9 1 5.682878 4.675951 6.032623 -9 2 5.603430 5.419670 5.656673 -9 3 4.898241 4.851125 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11.679657 -996 2 5.440744 9.478271 12.054514 -996 3 4.722667 8.824278 12.144736 -997 1 0.352821 10.509241 9.128328 -997 2 13.367424 10.049185 9.514214 -997 3 13.027685 10.787509 9.036527 -998 1 10.234222 4.951931 9.060530 -998 2 10.745866 4.234660 8.926593 -998 3 10.170186 4.337948 9.845016 -999 1 0.505300 6.015961 11.155553 -999 2 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 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-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=28 -1 1 7.840059 6.374332 5.627138 -1 2 8.702886 6.428149 5.866507 -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 9.178003 8.583057 1.662500 -3 1 7.766034 9.206571 5.157206 -3 2 7.367591 9.523406 5.933849 -3 3 8.109611 8.878280 5.926305 -4 1 3.575802 9.037179 9.787326 -4 2 3.638889 9.765017 9.132234 -4 3 3.599876 8.812694 8.885665 -5 1 4.968810 4.114315 7.409671 -5 2 5.459460 3.343021 7.447309 -5 3 4.406900 3.255249 7.523162 -6 1 1.572995 4.615791 3.187377 -6 2 2.234853 3.986080 3.074407 -6 3 1.323759 3.840959 2.692578 -7 1 6.613857 6.826022 1.537009 -7 2 5.911794 7.297559 1.289288 -7 3 5.835078 6.321967 1.520869 -8 1 6.739070 3.383230 7.917741 -8 2 7.386164 3.148097 8.476814 -8 3 6.471729 2.822602 8.615561 -9 1 5.725536 4.704064 6.108506 -9 2 5.603430 5.419670 5.656673 -9 3 4.907275 4.808730 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1.484393 12.526757 9.972222 -993 2 0.673798 12.341219 9.571863 -993 3 1.531066 12.139502 9.116804 -994 1 0.571164 0.488178 10.697464 -994 2 1.307798 0.206765 11.054580 -994 3 0.943904 13.483399 10.113042 -995 1 12.787253 6.317680 0.431436 -995 2 12.669201 5.532643 0.853700 -995 3 12.196621 5.714620 0.010636 -996 1 4.608149 9.542306 11.677314 -996 2 5.360659 9.478165 12.125627 -996 3 4.702462 8.772751 12.215828 -997 1 0.361397 10.458690 9.071762 -997 2 13.305349 10.049782 9.575014 -997 3 13.052245 10.794096 9.041411 -998 1 10.240111 4.959482 9.121112 -998 2 10.771811 4.308680 8.845566 -998 3 10.088471 4.190356 9.560720 -999 1 0.389977 5.945117 10.981151 -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 12.002876 9.777107 8.496137 -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=65 -1 1 7.727022 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3 0.850442 13.397062 10.033065 -995 1 12.754369 6.330990 0.433009 -995 2 12.662995 5.550603 0.881364 -995 3 12.256681 5.736055 -0.032296 -996 1 4.560117 9.630036 11.803822 -996 2 5.452125 9.426429 12.224915 -996 3 4.628769 8.782816 12.223827 -997 1 0.364937 10.621461 9.120746 -997 2 13.350369 10.063976 9.567795 -997 3 13.009509 10.798045 9.011552 -998 1 10.154626 4.972663 9.103659 -998 2 10.890534 4.334760 8.836205 -998 3 10.091835 4.216431 9.566186 -999 1 0.417089 5.925285 11.009204 -999 2 0.043006 6.776090 11.191401 -999 3 13.059407 6.093634 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 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0.043006 6.776090 11.191401 -999 3 13.064386 6.061167 10.954667 -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=80 -1 1 7.819465 6.323055 5.618248 -1 2 8.679964 6.377162 5.826968 -1 3 8.345232 5.865660 5.045444 -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 7.788353 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 3.477580 9.809568 9.157576 -4 3 3.696613 8.818185 8.876051 -5 1 4.975982 4.057317 7.317882 -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 2.200422 3.993249 3.163264 -6 3 1.415649 3.682135 2.752595 -7 1 6.613920 6.952044 1.584984 -7 2 5.884326 7.235038 1.181179 -7 3 5.992726 6.233743 1.520299 -8 1 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3 0.938740 13.421788 10.050205 -995 1 12.792304 6.305030 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 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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 34395f8..0000000 --- a/test/data/noswap/linked_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 25.658656622771982 -1 25.620699280054552 -2 25.61535842787057 -4 25.629476929377066 -8 25.694332221757282 -9 25.67025601026936 -10 25.670848694895152 -12 25.645448672140542 -16 25.66151303290072 -17 25.688397366276593 -18 25.64016430772697 -20 25.672913960412643 -24 25.698098065239552 -25 25.72136470090967 -26 25.697946797114827 -28 25.697826593493353 -32 25.70369654396926 -33 25.71351549743209 -34 25.720253832087472 -36 25.722633093391924 -40 25.706248750810143 -41 25.683473732832837 -42 25.671005456799705 -44 25.6707339549709 -48 25.69541729618525 -49 25.6541101994969 -50 25.680736301444316 -52 25.673978140193146 -56 25.645469686580956 -57 25.627959554659494 -58 25.60356460066916 -60 25.59483843923456 -64 25.594227854907764 -65 25.59121126508696 -66 25.607560288639604 -68 25.64213816279864 -72 25.623233680726955 -73 25.62982161796338 -74 25.64902544265513 -76 25.617809955257215 -80 25.617321354335115 -81 25.605426889920796 -82 25.593433628801662 -84 25.59126115915977 -88 25.638042877569088 -89 25.626720760575058 -90 25.637507152435447 -92 25.65141668018883 -96 25.623294319682284 -100 25.592096346082947 diff --git a/test/data/noswap/linked_list/summary.log b/test/data/noswap/linked_list/summary.log deleted file mode 100644 index 5ee1dcb..0000000 --- a/test/data/noswap/linked_list/summary.log +++ /dev/null @@ -1,43 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2025-03-19T16:42:49.020 - -System: - Number of particles: 3000 - Dimensions: 3 - Cell: [13.57208808297453, 13.57208808297453, 13.57208808297453] - Density: 1.2000000000000004 - Temperature: 2.0 - Cell list: LinkedList - Model: GeneralKG - -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: 1.728963083 s - Simulation size: 10.273453712463379 MB - Status: Completed on 2025-03-19T16:42:50.907 diff --git a/test/data/noswap/linked_list/trajectories/1/lastframe.dat b/test/data/noswap/linked_list/trajectories/1/lastframe.dat deleted file mode 100644 index 7ff3aa0..0000000 --- a/test/data/noswap/linked_list/trajectories/1/lastframe.dat +++ /dev/null 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index 3c75e83..0000000 --- a/test/data/noswap/linked_list/trajectories/1/trajectory.dat +++ /dev/null @@ -1,50 +0,0 @@ -0, Atoms{2, Vector{Int64}, JBB{SMatrix{3, 3, Float64, 9}, Float64}, LinkedList{Float64, 2}, ParticlesMC.SpeciesList, Float64}(SVector{2, Float64}[[17.0547, 17.392699999999998], [17.651400000000002, 16.643], [16.6568, 16.4822], [18.0028, 17.6431], [18.616500000000002, 16.8952], [19.4309, 17.334200000000003], [20.325000000000003, 16.6313], [20.4351, 17.573], [21.3721, 16.999200000000002], [22.0731, 17.767200000000003], [22.247500000000002, 16.8992], [22.93, 17.3916], [24.01837, 17.2713], [23.61437, 16.4878], [24.62634, 16.6311], [25.09887, 17.369500000000002], [26.13513, 16.966], [27.1083, 16.6883], [27.05435, 17.634999999999998], [27.976660000000003, 17.3791], [28.81796, 17.012], [29.66006, 16.7341], [29.66166, 17.6632], [30.54493, 17.0775], [31.52354, 17.0152], [32.721489, 16.7829], [32.210808, 17.7302], [0.265519, 17.680799999999998], [0.721212, 16.929000000000002], 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file mode 100644 index 93f11e8..0000000 --- a/test/data/noswap/linked_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 4.185564 10.494252 -17 1 10.356183 8.976527 4.102431 -17 2 11.103390 8.567240 3.800417 -17 3 10.383587 8.049260 4.187559 -18 1 4.619872 7.114189 8.931992 -18 2 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12.152012 -997 1 0.387354 10.546066 9.035629 -997 2 13.374318 10.037692 9.516975 -997 3 13.032397 10.797843 9.072789 -998 1 10.107518 4.986817 9.156915 -998 2 10.697893 4.245538 8.929973 -998 3 10.074319 4.219336 9.729474 -999 1 0.524010 5.978009 11.111697 -999 2 0.228226 6.802372 11.202556 -999 3 13.208804 6.048469 10.872445 -1000 1 11.691686 9.092859 8.906305 -1000 2 12.119106 9.641858 8.398472 -1000 3 11.213867 9.367302 8.068430 -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=9 -1 1 7.835852 6.373213 5.355108 -1 2 8.672046 6.353972 5.790527 -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 9.183982 8.651599 1.666641 -3 1 7.784402 9.067938 5.134513 -3 2 7.319788 9.420373 5.898598 -3 3 8.245010 8.951932 6.007650 -4 1 3.658101 9.202200 9.818471 -4 2 3.606030 9.767118 9.079560 -4 3 3.615190 8.836927 8.949118 -5 1 4.920374 4.039193 7.462794 -5 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1.539120 12.612406 10.007648 -993 2 0.694336 12.436448 9.675973 -993 3 1.498689 12.250377 9.140415 -994 1 0.657675 0.646401 10.593469 -994 2 1.214666 0.265940 11.110627 -994 3 0.959758 13.478556 10.119363 -995 1 12.747642 6.336024 0.343292 -995 2 12.608785 5.542758 0.795340 -995 3 12.220714 5.732672 -0.060486 -996 1 4.532189 9.614419 11.742705 -996 2 5.469722 9.472984 12.044674 -996 3 4.702619 8.838915 12.129953 -997 1 0.352821 10.509241 9.128328 -997 2 13.367424 10.049185 9.514214 -997 3 13.027685 10.787509 9.036527 -998 1 10.174129 4.957736 9.083028 -998 2 10.723614 4.235615 8.978455 -998 3 10.083631 4.314269 9.763305 -999 1 0.470617 5.998375 11.144265 -999 2 0.245278 6.837793 11.197347 -999 3 13.161540 6.090946 10.925821 -1000 1 11.574099 9.065265 8.826425 -1000 2 12.092265 9.627026 8.412851 -1000 3 11.210800 9.449865 8.012130 -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=32 -1 1 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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=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 9.476835 5.966757 -3 3 8.098166 8.780955 5.898992 -4 1 3.635671 9.136399 9.864268 -4 2 3.619969 9.761197 9.159599 -4 3 3.594201 8.751534 8.980237 -5 1 4.967925 4.096802 7.345486 -5 2 5.508655 3.393739 7.538179 -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 6.037390 6.244790 1.559998 -8 1 6.643031 3.427502 7.989748 -8 2 7.423582 3.157094 8.320743 -8 3 6.378943 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6.302102 0.405502 -995 2 12.676959 5.549370 0.853897 -995 3 12.287595 5.687792 -0.060538 -996 1 4.582533 9.624442 11.834879 -996 2 5.468015 9.390185 12.191645 -996 3 4.663517 8.766332 12.138948 -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 10.140764 4.966961 9.164553 -998 2 10.918896 4.347557 8.858788 -998 3 10.076809 4.142710 9.548293 -999 1 0.417089 5.925285 11.009204 -999 2 0.043006 6.776090 11.191401 -999 3 13.064386 6.061167 10.954667 -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=80 -1 1 7.819465 6.323055 5.618248 -1 2 8.679964 6.377162 5.826968 -1 3 8.345232 5.865660 5.045444 -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 7.788353 9.150273 5.153578 -3 2 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6.305030 0.458490 -995 2 12.676959 5.549370 0.853897 -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 10.164877 4.147578 9.641283 -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=82 -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 9.165804 8.731230 1.618191 -3 1 7.788353 9.150273 5.153578 -3 2 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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/swap/empty_list/acceptance.dat b/test/data/swap/empty_list/acceptance.dat deleted file mode 100644 index 53c19ec..0000000 --- a/test/data/swap/empty_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/empty_list/energy.dat b/test/data/swap/empty_list/energy.dat deleted file mode 100644 index 61fbe18..0000000 --- a/test/data/swap/empty_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 -2.6768324076993806 -1 -2.678074262371361 -2 -2.6791599831700577 -4 -2.677660557920132 -8 -2.6719326588387324 -9 -2.6725821655099686 -10 -2.6710027321339496 -12 -2.6778063223743 -16 -2.6797258480087964 -17 -2.678119029061458 -18 -2.676660389450684 -20 -2.6803395223119004 -24 -2.6850436109365616 -25 -2.6860921548201655 -26 -2.6856112354318 -28 -2.682846251354169 -32 -2.6862654306405913 -33 -2.685906797550714 -34 -2.6851467481554696 -36 -2.6871343265716043 -40 -2.690700415038317 -41 -2.6908404184675327 -42 -2.693950639599356 -44 -2.6944798911828904 -48 -2.694826752965738 -49 -2.6945075677623813 -50 -2.695223251961401 -52 -2.6965903157995634 -56 -2.690372431463136 -57 -2.688023391996685 -58 -2.68724786171703 -60 -2.6875926231251954 -64 -2.688267448319031 -65 -2.685793873862265 -66 -2.688010830766731 -68 -2.6891825352619163 -72 -2.690288756344735 -73 -2.689947420102026 -74 -2.689064863333975 -76 -2.6897758114974875 -80 -2.6900261704602992 -81 -2.6903107153947095 -82 -2.688779231098679 -84 -2.6854046905876077 -88 -2.687685273726506 -89 -2.6884216456996164 -90 -2.6887914163757376 -92 -2.688052679677003 -96 -2.683231231343521 -100 -2.6819050473313006 diff --git a/test/data/swap/empty_list/summary.log b/test/data/swap/empty_list/summary.log deleted file mode 100644 index 2bc74ab..0000000 --- a/test/data/swap/empty_list/summary.log +++ /dev/null @@ -1,53 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2025-03-19T16:42:20.581 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Cell list: EmptyList - Model: JBB - -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: 4.793766583 s - Simulation size: 1.3547801971435547 MB - Status: Completed on 2025-03-19T16:42:25.507 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 aae18e5..0000000 --- a/test/data/swap/linked_list/energy.dat +++ /dev/null @@ -1,50 +0,0 @@ -0 -2.67683240769938 -1 -2.678074262371361 -2 -2.679159983170058 -4 -2.677660557920132 -8 -2.671932658838732 -9 -2.672582165509969 -10 -2.6710027321339496 -12 -2.6778063223743 -16 -2.679725848008797 -17 -2.678119029061458 -18 -2.6766603894506846 -20 -2.6803395223119004 -24 -2.6850436109365616 -25 -2.6860921548201655 -26 -2.6856112354318005 -28 -2.682846251354169 -32 -2.6862654306405913 -33 -2.685906797550714 -34 -2.6851467481554705 -36 -2.6871343265716043 -40 -2.690700415038317 -41 -2.6908404184675327 -42 -2.693950639599356 -44 -2.6944798911828896 -48 -2.694826752965738 -49 -2.6945075677623813 -50 -2.6952232519614014 -52 -2.6965903157995634 -56 -2.6903724314631354 -57 -2.6880233919966856 -58 -2.68724786171703 -60 -2.6875926231251963 -64 -2.688267448319031 -65 -2.685793873862265 -66 -2.688010830766731 -68 -2.6891825352619163 -72 -2.690288756344735 -73 -2.6899474201020266 -74 -2.689064863333975 -76 -2.6897758114974875 -80 -2.6900261704602997 -81 -2.6903107153947095 -82 -2.688779231098679 -84 -2.685404690587608 -88 -2.6876852737265065 -89 -2.688421645699617 -90 -2.6887914163757376 -92 -2.688052679677003 -96 -2.683231231343521 -100 -2.6819050473313006 diff --git a/test/data/swap/linked_list/summary.log b/test/data/swap/linked_list/summary.log deleted file mode 100644 index 73d7841..0000000 --- a/test/data/swap/linked_list/summary.log +++ /dev/null @@ -1,53 +0,0 @@ -SIMULATION SUMMARY - -Simulation: - Steps: 100 - Number of chains: 1 - Number of algorithms: 5 - Verbose: true - Started on 2025-03-19T16:42:26.147 - -System: - Number of particles: 1290 - Dimensions: 2 - Cell: [32.8962, 32.8962] - Density: 1.192060351952634 - Temperature: 0.231 - Cell list: LinkedList - Model: JBB - -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: 0.85285825 s - Simulation size: 1.3547821044921875 MB - Status: Completed on 2025-03-19T16:42:27.097 From ba88fd6104c0ed5d2cef4bd035d0d3db32375c40 Mon Sep 17 00:00:00 2001 From: Leonardo Galliano Date: Tue, 24 Feb 2026 14:22:44 +0100 Subject: [PATCH 3/3] Fix small typo --- src/models.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/models.jl b/src/models.jl index d1fba54..c013734 100644 --- a/src/models.jl +++ b/src/models.jl @@ -53,7 +53,7 @@ struct SoftSpheres{T<:AbstractFloat,N<:Number} <: DiscreteModel name::String ϵ::T σ::T - σ2:: + σ2::T n::Int ndiv2::N rcut::T