Package evaluation to test ComplexMixtures on Julia 1.14.0-DEV.2311 (d99fded7bf*) started at 2026-06-09T20:03:44.882 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 15.23s ################################################################################ # Installation # Installing ComplexMixtures... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [6f35c628] + ComplexMixtures v2.18.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [a963bdd2] + AtomsBase v0.5.2 [69e1c6dd] + CellListMap v0.10.2 [46823bd8] + Chemfiles v0.10.43 [ae650224] + ChunkSplitters v3.2.0 [34da2185] + Compat v4.18.1 [6f35c628] + ComplexMixtures v2.18.0 [187b0558] + ConstructionBase v1.6.0 [ffbed154] + DocStringExtensions v0.9.5 [1fa38f19] + Format v1.3.7 [c58ffaec] + FortranFiles v0.6.2 [842dd82b] + InlineStrings v1.4.5 [692b3bcd] + JLLWrappers v1.8.0 [0f8b85d8] + JSON3 v1.14.3 [1914dd2f] + MacroTools v0.5.16 [aea21201] + MolSimToolkitShared v1.5.1 [bac558e1] + OrderedCollections v2.0.0 [e29189f1] + PDBTools v3.31.1 [69de0a69] + Parsers v2.8.5 [7b2266bf] + PeriodicTable v1.2.1 [aea7be01] + PrecompileTools v1.3.4 [21216c6a] + Preferences v1.5.2 [92933f4c] + ProgressMeter v1.11.0 [c298f58b] + ProteinSecondaryStructures v2.0.3 [e6cf234a] + RandomNumbers v1.6.0 [ae029012] + Requires v1.3.1 [fdea26ae] + SIMD v3.7.2 [efcf1570] + Setfield v1.1.2 [860ef19b] + StableRNGs v1.0.4 [90137ffa] + StaticArrays v1.9.18 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [856f2bd8] + StructTypes v1.11.0 [1c621080] + TestItems v1.0.0 [1986cc42] + Unitful v1.28.0 [a7773ee8] + UnitfulAtomic v1.0.0 [78a364fa] + Chemfiles_jll v0.10.4+0 [74334e00] + DSSP_jll v4.4.0+1 [850473c1] + STRIDE_jll v1.0.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b27032c2] + LibCURL v1.0.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.14.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.13.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [fa267f1f] + TOML v1.0.3 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.5.2+0 [deac9b47] + LibCURL_jll v8.20.0+1 [29816b5a] + LibSSH2_jll v1.11.101+0 [14a3606d] + MozillaCACerts_jll v2026.5.14 [4536629a] + OpenBLAS_jll v0.3.33+0 [458c3c95] + OpenSSL_jll v3.5.6+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.2+0 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.69.0+0 Installation completed after 5.98s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... ┌ Warning: Could not use exact versions of packages in manifest, re-resolving └ @ TestEnv ~/.julia/packages/TestEnv/RUPmD/src/julia-1.13/activate_set.jl:78 Precompiling package dependencies... Precompiling project... 2.5 s ✓ DSSP_jll 1.8 s ✓ STRIDE_jll 62.1 s ✓ Documenter 1.8 s ✓ ProteinSecondaryStructures 53.5 s ✓ PDBTools 28.8 s ✓ PDBTools → Plotting 56.7 s ✓ ComplexMixtures 36.7 s ✓ ComplexMixtures → Plotting 8 dependencies successfully precompiled in 245 seconds. 229 already precompiled. Precompilation completed after 276.2s ################################################################################ # Testing # Testing ComplexMixtures Updating git-repo `https://github.com/lmiq/Documenter.jl` Test Could not use exact versions of packages in manifest, re-resolving. Note: if you do not check your manifest file into source control, then you can probably ignore this message. However, if you do check your manifest file into source control, then you probably want to pass the `allow_reresolve = false` kwarg when calling the `Pkg.test` function. Updating git-repo `https://github.com/lmiq/Documenter.jl` Updating `/tmp/jl_l5Z5xL/Project.toml` [4c88cf16] + Aqua v0.8.16 [6e4b80f9] + BenchmarkTools v1.8.0 [6f35c628] + ComplexMixtures v2.18.0 [8bb1440f] + DelimitedFiles v1.9.1 [e30172f5] + Documenter v1.17.0 `https://github.com/lmiq/Documenter.jl#top_menu_from_pages` [91a5bcdd] + Plots v1.41.6 [aed2ae9c] + ShowMethodTesting v1.3.0 [f8b46487] + TestItemRunner v1.1.5 [8dfed614] ~ Test ⇒ v1.11.0 Updating `/tmp/jl_l5Z5xL/Manifest.toml` [a4c015fc] + ANSIColoredPrinters v0.0.1 [1520ce14] + AbstractTrees v0.4.5 [66dad0bd] + AliasTables v1.1.3 [4c88cf16] + Aqua v0.8.16 [6e4b80f9] + BenchmarkTools v1.8.0 [d1d4a3ce] + BitFlags v0.1.10 [944b1d66] + CodecZlib v0.7.8 [35d6a980] + ColorSchemes v3.31.0 [3da002f7] + ColorTypes v0.12.1 [c3611d14] + ColorVectorSpace v0.11.0 [5ae59095] + Colors v0.13.1 [6f35c628] + ComplexMixtures v2.18.0 [f0e56b4a] + ConcurrentUtilities v2.5.1 [d38c429a] + Contour v0.6.3 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + 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v1.4.0 [3cdcf5f2] + RecipesBase v1.3.4 [01d81517] + RecipesPipeline v0.6.12 [189a3867] + Reexport v1.2.2 [2792f1a3] + RegistryInstances v0.1.0 [05181044] + RelocatableFolders v1.0.1 [6c6a2e73] + Scratch v1.3.0 [aed2ae9c] + ShowMethodTesting v1.3.0 [992d4aef] + Showoff v1.0.3 [777ac1f9] + SimpleBufferStream v1.2.0 [a2af1166] + SortingAlgorithms v1.2.2 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.11 [ec057cc2] + StructUtils v2.8.2 [62fd8b95] + TensorCore v0.1.1 [f8b46487] + TestItemRunner v1.1.5 [3bb67fe8] + TranscodingStreams v0.11.3 [5c2747f8] + URIs v1.6.1 [1cfade01] + UnicodeFun v0.4.1 [41fe7b60] + Unzip v0.2.0 [6e34b625] + Bzip2_jll v1.0.9+0 [83423d85] + Cairo_jll v1.18.7+0 [ee1fde0b] + Dbus_jll v1.16.2+0 [2702e6a9] + EpollShim_jll v0.0.20230411+1 [2e619515] + Expat_jll v2.8.1+0 [b22a6f82] + FFMPEG_jll v8.1.0+0 [a3f928ae] + Fontconfig_jll v2.17.1+0 [d7e528f0] + FreeType2_jll v2.14.3+1 [559328eb] + FriBidi_jll v1.0.17+0 [0656b61e] + GLFW_jll v3.4.1+1 [d2c73de3] + GR_jll 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Test ⇒ v1.11.0 [e37daf67] + LibGit2_jll v1.9.4+0 [05823500] + OpenLibm_jll v0.8.7+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [3f19e933] + p7zip_jll v17.8.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Test Successfully re-resolved Status `/tmp/jl_l5Z5xL/Project.toml` [4c88cf16] Aqua v0.8.16 [6e4b80f9] BenchmarkTools v1.8.0 [69e1c6dd] CellListMap v0.10.2 [46823bd8] Chemfiles v0.10.43 [ae650224] ChunkSplitters v3.2.0 [6f35c628] ComplexMixtures v2.18.0 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.17.0 `https://github.com/lmiq/Documenter.jl#top_menu_from_pages` [c58ffaec] FortranFiles v0.6.2 [0f8b85d8] JSON3 v1.14.3 [aea21201] MolSimToolkitShared v1.5.1 [e29189f1] PDBTools v3.31.1 [91a5bcdd] Plots v1.41.6 [aea7be01] PrecompileTools v1.3.4 [92933f4c] ProgressMeter v1.11.0 [e6cf234a] RandomNumbers v1.6.0 [aed2ae9c] ShowMethodTesting v1.3.0 [860ef19b] StableRNGs v1.0.4 [90137ffa] StaticArrays v1.9.18 [10745b16] Statistics v1.11.1 [856f2bd8] StructTypes v1.11.0 [f8b46487] TestItemRunner v1.1.5 [1c621080] TestItems v1.0.0 [37e2e46d] LinearAlgebra v1.14.0 [de0858da] Printf v1.11.0 [9a3f8284] Random 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Testing Running tests... ┌ Warning: │ │ Vector of group atom indices was provided but vector of group names is empty. │ The group contributions will be only retrieved by the group indices. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Vector of group atom indices was provided but vector of group names is empty. │ The group contributions will be only retrieved by the group indices. │ └ @ ComplexMixtures ┌ Warning: │ │ Vector of group atom indices was provided but vector of group names is empty. │ The group contributions will be only retrieved by the group indices. │ └ @ ComplexMixtures ┌ Warning: │ │ Vector of group atom indices was provided but vector of group names is empty. │ The group contributions will be only retrieved by the group indices. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ The residue tick labels in the two ResidueContributions objects differ. │ The resulting tick labels will be from the first object. │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 1463 atoms belonging to 1 molecule. Solvent: 58014 atoms belonging to 19338 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 1 frames will be considered. Number of calculation threads: 1 Solute: 1 atom belonging to 1 molecule. Solvent: 1 atom belonging to 1 molecule. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 1 frames will be considered. Number of calculation threads: 1 Solute: 1 atom belonging to 1 molecule. Solvent: 1 atom belonging to 1 molecule. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 1 frames will be considered. Number of calculation threads: 1 Solute: 1 atom belonging to 1 molecule. Solvent: 1 atom belonging to 1 molecule. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Frame weights and file weights differ, because crustom frame weights were provided. │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 20 frames will be considered. Number of calculation threads: 1 Solute: 1463 atoms belonging to 1 molecule. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ coordination_number_only was set to true, so the MDDF and KB integrals were not computed. │ (to remove this warning use `Options(silent=true)`) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Vector of group atom indices was provided but vector of group names is empty. │ The group contributions will be only retrieved by the group indices. │ └ @ ComplexMixtures Building grid... 0%| | ETA: 12:10:02 Building grid... 31%|███████████ | ETA: 0:00:08 Building grid... 63%|██████████████████████ | ETA: 0:00:02 Building grid... 100%|███████████████████████████████████| Time: 0:00:04 Grid written to /tmp/jl_MxILwZAzCZ.pdb Building grid... 48%|█████████████████ | ETA: 0:00:00 Building grid... 88%|██████████████████████████████▉ | ETA: 0:00:00 Building grid... 100%|███████████████████████████████████| Time: 0:00:00 Grid written to /tmp/jl_MxILwZAzCZ.pdb ┌ Warning: │ │ Reading json result created with 2.14.1-DEV. │ │ This version didn't support KBI contribution decomposition, introduced in v2.18.0. │ │ The `solute_group_count_random` and `solvent_group_count_random` arrays will be empty. │ └ @ ComplexMixtures ┌ Warning: │ │ Reading json result created with 2.17.1. │ │ This version didn't support KBI contribution decomposition, introduced in v2.18.0. │ │ The `solute_group_count_random` and `solvent_group_count_random` arrays will be empty. │ └ @ ComplexMixtures Persistent tasks: Test Failed at /home/pkgeval/.julia/packages/Aqua/h1qD0/src/persistent_tasks.jl:39 Expression: !(has_persistent_tasks(package; kwargs...)) Evaluated: !(has_persistent_tasks(Base.PkgId(Base.UUID("6f35c628-ac57-5bae-8ea9-703a8964f6e9"), "ComplexMixtures"))) Stacktrace: [1] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:784 [inlined] [2] test_persistent_tasks(package::Base.PkgId; broken::Bool, kwargs::@Kwargs{}) @ Aqua ~/.julia/packages/Aqua/h1qD0/src/persistent_tasks.jl:39 [3] test_persistent_tasks(package::Base.PkgId) @ Aqua ~/.julia/packages/Aqua/h1qD0/src/persistent_tasks.jl:35 [inlined] [4] test_persistent_tasks(package::Module; kwargs::@Kwargs{}) @ Aqua ~/.julia/packages/Aqua/h1qD0/src/persistent_tasks.jl:44 [inlined] [5] test_persistent_tasks(package::Module) @ Aqua ~/.julia/packages/Aqua/h1qD0/src/persistent_tasks.jl:43 [inlined] [6] macro expansion @ ~/.julia/packages/Aqua/h1qD0/src/Aqua.jl:109 [inlined] [7] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2246 [inlined] [8] test_all(testtarget::Module; ambiguities::Bool, unbound_args::Bool, undefined_exports::Bool, project_extras::Bool, stale_deps::Bool, deps_compat::Bool, piracies::Bool, persistent_tasks::Bool, undocumented_names::Bool) @ Aqua ~/.julia/packages/Aqua/h1qD0/src/Aqua.jl:109 ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 12.0 │ usecutoff = true │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 14.0 │ usecutoff = true │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2 atoms belonging to 2 molecules. Solvent: 2 atoms belonging to 2 molecules. [ Info: From thread id: 1: stop_complexmixtures file found. Exiting. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ coordination_number_only was set to true, so the MDDF and KB integrals were not computed. │ (to remove this warning use `Options(silent=true)`) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ coordination_number_only was set to true, so the MDDF and KB integrals were not computed. │ (to remove this warning use `Options(silent=true)`) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ coordination_number_only was set to true, so the MDDF and KB integrals were not computed. │ (to remove this warning use `Options(silent=true)`) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ coordination_number_only was set to true, so the MDDF and KB integrals were not computed. │ (to remove this warning use `Options(silent=true)`) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 9 atoms belonging to 9 molecules. Solvent: 9 atoms belonging to 9 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ The memory required for the computation is a large proportion of the total system's memory. │ Depending on resources used by other processes, this may lead to memory exhaustion and │ and the termination of the computation. │ │ - The Results data structure is 0.01 GiB, and 10000000000 copies are required │ for the parallel computation, thus requiring 1.1245412752e8 GiB. │ - The total system memory is: 32.0 GiB. │ │ To reduce memory requirements, consider: │ │ - Use the `low_memory = true` option in the call to `mddf`. │ For example: `mddf(trajectory_file, solute, solvent, options; low_memory = true)` │ - Using the predefinition of custom groups of atoms in the solute and solvent. │ See: https://m3g.github.io/ComplexMixtures.jl/stable/selection/#predefinition-of-groups │ - Reducing the number of threads, with the `Options(nthreads=N)` parameter. │ Here, we suggest at most N=569. │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 3 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 3 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 3 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. Running with low-memory option: - Parallel CellListMap can be used. - Number of parallel minimum-distance computations: 1 - Each minimum-distance computation will use 1 threads. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 3 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Opening trajectory ... -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 2 frames will be considered. Number of calculation threads: 1 Solute: 2534 atoms belonging to 181 molecules. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 5 frames will be considered. Number of calculation threads: 1 Solute: 1463 atoms belonging to 1 molecule. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 5 frames will be considered. Number of calculation threads: 1 Solute: 1463 atoms belonging to 1 molecule. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 5 frames will be considered. Number of calculation threads: 1 Solute: 1463 atoms belonging to 1 molecule. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 5 frames will be considered. Number of calculation threads: 1 Solute: 72 atoms belonging to 1 molecule. Solvent: 2534 atoms belonging to 181 molecules. ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 20 frames will be considered. Number of calculation threads: 1 Solute: 3 atoms belonging to 1 molecule. Solvent: 58011 atoms belonging to 19337 molecules. Progress: 20%|████████▎ | ETA: 0:00:05 Progress: 35%|██████████████▍ | ETA: 0:00:04 Progress: 50%|████████████████████▌ | ETA: 0:00:03 Progress: 65%|██████████████████████████▋ | ETA: 0:00:02 Progress: 80%|████████████████████████████████▊ | ETA: 0:00:01 Progress: 95%|███████████████████████████████████████ | ETA: 0:00:00 Progress: 100%|█████████████████████████████████████████| Time: 0:00:06 ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... -------------------------------------------------------------------------------- Starting MDDF calculation in parallel: 20 frames will be considered. Number of calculation threads: 1 Solute: 3 atoms belonging to 1 molecule. Solvent: 58011 atoms belonging to 19337 molecules. Progress: 15%|██████▏ | ETA: 0:00:06 Progress: 30%|████████████▎ | ETA: 0:00:05 Progress: 45%|██████████████████▌ | ETA: 0:00:04 Progress: 60%|████████████████████████▋ | ETA: 0:00:03 Progress: 75%|██████████████████████████████▊ | ETA: 0:00:02 Progress: 90%|████████████████████████████████████▉ | ETA: 0:00:01 Progress: 100%|█████████████████████████████████████████| Time: 0:00:06 ┌ Warning: │ │ Ideal-gas histogram bins with zero samples. │ Increase n_random_samples, number of trajectory frames, and/or bin size. │ └ @ ComplexMixtures -------------------------------------------------------------------------------- ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Group indices are not sorted. The array will be sorted for faster search. │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures -------------------------------------------------------------------------------- Initializing data structures ... Evaluate trajectory meta-data and go to first frame ... ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: │ │ Using default values for dbulk, cutoff and/or usecutoff: │ │ dbulk = 10.0 │ cutoff = 10.0 │ usecutoff = false │ │ It is recommended to set bulk_range manually, according to the │ system size and correlations of the distribution function with, │ for example: Options(bulk_range = (8.0, 12.0)) │ └ @ ComplexMixtures ┌ Warning: One-letter code for residue(s) not found. Using full residue name. └ @ Plotting OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_rIzwDapQPW.dat Wrote solute group MDDF contributions to file: /tmp/jl_rIzwDapQPW-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_rIzwDapQPW-GROUP_CONTRIBUTIONS_SOLVENT.dat OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_1Wr8BsTKVs.dat Wrote solute group MDDF contributions to file: /tmp/jl_1Wr8BsTKVs-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_1Wr8BsTKVs-GROUP_CONTRIBUTIONS_SOLVENT.dat OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_D8JW1ehY7w.dat Wrote solute group MDDF contributions to file: /tmp/jl_D8JW1ehY7w-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_D8JW1ehY7w-GROUP_CONTRIBUTIONS_SOLVENT.dat Test Summary: | Pass Fail Total Time Package | 3834 1 3835 17m19.8s src/tools/coordination_number.jl | 6 6 57.8s src/AtomSelection.jl | 73 73 15.9s src/tools/residue_contributions.jl | 61 61 1m09.4s src/tools/merge.jl | 26 26 54.1s test/namd_chemfiles.jl | 8 8 58.1s test/allocations.jl | 11 11 11.8s src/update_counters.jl | 5 5 0.0s test/pdb.jl | 2 2 9.1s src/tools/grid3D.jl | 23 23 19.4s src/legacy/results-2.17.1.jl | 4 4 0.2s test/runtests.jl | 10 1 11 3m46.5s Aqua.test_all | 10 1 11 3m46.5s Method ambiguity | 1 1 22.5s Unbound type parameters | 1 1 0.2s Undefined exports | 1 1 0.0s Compare Project.toml and test/Project.toml | 1 1 0.0s Stale dependencies | 1 1 18.8s Compat bounds | 4 4 0.8s Piracy | 1 1 0.5s Persistent tasks | 1 1 2m37.0s src/Options.jl | 32 32 2.1s test/namd.jl | 8 8 1m31.6s src/Trajectory.jl | 35 35 4.7s src/minimum_distances.jl | 17 17 1.7s src/tools/renormalize.jl | 11 11 3.7s src/mddf.jl | 347 347 1m21.0s src/tools/contributions.jl | 81 81 59.8s test/gromacs.jl | 4 4 5.9s src/rigid_body.jl | 15 15 12.0s src/results.jl | 46 46 21.3s src/trajectory_formats/ChemFiles.jl | 1 1 0.4s test/show_methods.jl | 8 8 5.8s ext/Plotting.jl | 14 14 1m34.5s src/io.jl | 4 4 0.1s src/tools/write.jl | 2979 2979 24.0s src/tools/gr.jl | 3 3 1m49.0s ERROR: LoadError: Some tests did not pass: 3834 passed, 1 failed, 0 errored, 0 broken. in expression starting at /home/pkgeval/.julia/packages/ComplexMixtures/nmUtL/test/runtests.jl:20 Testing failed after 1050.87s ERROR: LoadError: Package ComplexMixtures errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Types.jl:68 [2] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, julia_args::Cmd, test_args::Cmd, test_fn::Nothing, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool) @ Pkg.Operations /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Operations.jl:3247 [3] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, test_fn::Nothing, julia_args::Cmd, test_args::Cmd, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool, kwargs::@Kwargs{io::IOContext{IO}}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:587 [4] test(pkgs::Vector{PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:172 [5] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [6] test(pkg::String; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:159 [inlined] [7] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:223 [8] include(mod::Module, _path::String) @ Base Base.jl:326 [9] exec_options(opts::Base.JLOptions) @ Base client.jl:355 [10] _start() @ Base client.jl:596 in expression starting at /PkgEval.jl/scripts/evaluate.jl:214 PkgEval failed after 1429.27s: package has test failures