Package evaluation to test ComplexMixtures on Julia 1.14.0-DEV.1601 (79ea5eb99c*) started at 2026-01-24T16:05:57.179 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 12.43s ################################################################################ # Installation # Installing ComplexMixtures... Resolving package versions... Installed InlineStrings ────────────── v1.4.5 Installed MacroTools ───────────────── v0.5.16 Installed ConstructionBase ─────────── v1.6.0 Installed OrderedCollections ───────── v1.8.1 Installed PeriodicTable ────────────── v1.2.1 Installed ChunkSplitters ───────────── v3.1.2 Installed AtomsBase ────────────────── v0.5.2 Installed Compat ───────────────────── v4.18.1 Installed SIMD ─────────────────────── v3.7.2 Installed ProgressMeter ────────────── v1.11.0 Installed Statistics ───────────────── v1.11.1 Installed CellListMap ──────────────── v0.9.15 Installed RandomNumbers ────────────── v1.6.0 Installed PrecompileTools ──────────── v1.3.3 Installed StaticArrays ─────────────── v1.9.16 Installed UnitfulAtomic ────────────── v1.0.0 Installed StaticArraysCore ─────────── v1.4.4 Installed Requires ─────────────────── v1.3.1 Installed JSON3 ────────────────────── v1.14.3 Installed STRIDE_jll ───────────────── v1.0.0+0 Installed Chemfiles ────────────────── v0.10.43 Installed StableRNGs ───────────────── v1.0.4 Installed Parsers ──────────────────── v2.8.3 Installed FortranFiles ─────────────── v0.6.2 Installed MolSimToolkitShared ──────── v1.2.1 Installed Parameters ───────────────── v0.12.3 Installed Unitful ──────────────────── v1.27.0 Installed Setfield ─────────────────── v1.1.2 Installed DSSP_jll ─────────────────── v4.4.0+1 Installed Preferences ──────────────── v1.5.1 Installed JLLWrappers ──────────────── v1.7.1 Installed TestItems ────────────────── v1.0.0 Installed StructTypes ──────────────── v1.11.0 Installed Chemfiles_jll ────────────── v0.10.4+0 Installed Format ───────────────────── v1.3.7 Installed UnPack ───────────────────── v1.0.2 Installed DocStringExtensions ──────── v0.9.5 Installed ProteinSecondaryStructures ─ v2.0.3 Installed PDBTools ─────────────────── v3.18.0 Installed ComplexMixtures ──────────── v2.16.0 Installing 3 artifacts Installed artifact STRIDE 353.3 KiB Installed artifact Chemfiles 1.6 MiB Installed artifact DSSP 3.8 MiB Updating `~/.julia/environments/v1.14/Project.toml` [6f35c628] + ComplexMixtures v2.16.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [a963bdd2] + AtomsBase v0.5.2 [69e1c6dd] + CellListMap v0.9.15 [46823bd8] + Chemfiles v0.10.43 [ae650224] + ChunkSplitters v3.1.2 [34da2185] + Compat v4.18.1 [6f35c628] + ComplexMixtures v2.16.0 [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 v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [1914dd2f] + MacroTools v0.5.16 [aea21201] + MolSimToolkitShared v1.2.1 [bac558e1] + OrderedCollections v1.8.1 [e29189f1] + PDBTools v3.18.0 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [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 v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [856f2bd8] + StructTypes v1.11.0 [1c621080] + TestItems v1.0.0 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.27.0 [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 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [b27032c2] + LibCURL v1.0.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [f489334b] + StyledStrings v1.13.0 [fa267f1f] + TOML v1.0.3 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.18.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.12.2 [4536629a] + OpenBLAS_jll v0.3.29+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.68.0+1 Installation completed after 13.57s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... 6889.3 ms ✓ TestEnv 1 dependency successfully precompiled in 7 seconds. 27 already precompiled. Precompiling package dependencies... Precompiling packages... 5556.7 ms ✓ MacroTools 1968.7 ms ✓ InlineStrings 996.5 ms ✓ Reexport 1049.8 ms ✓ TensorCore 1378.6 ms ✓ ConstructionBase 2507.0 ms ✓ IrrationalConstants 1098.1 ms ✓ Measures 1054.6 ms ✓ StatsAPI 1055.8 ms ✓ LazilyInitializedFields 2769.2 ms ✓ Format 1055.7 ms ✓ ShowMethodTesting 1106.0 ms ✓ Contour 1551.7 ms ✓ TranscodingStreams 1671.5 ms ✓ LaTeXStrings 968.5 ms ✓ TestItems 1662.9 ms ✓ Statistics 1680.6 ms ✓ StaticArraysCore 1159.5 ms ✓ ChunkSplitters 1158.7 ms ✓ StableRNGs 1001.6 ms ✓ PtrArrays 983.1 ms ✓ SimpleBufferStream 1289.3 ms ✓ ANSIColoredPrinters 1380.4 ms ✓ FortranFiles 1498.4 ms ✓ Grisu 1041.2 ms ✓ DataAPI 1652.7 ms ✓ URIs 3252.6 ms ✓ RandomNumbers 1477.6 ms ✓ BitFlags 1602.4 ms ✓ AbstractTrees 1162.7 ms ✓ UnPack 2139.5 ms ✓ OrderedCollections 1783.7 ms ✓ DocStringExtensions 1391.7 ms ✓ Unzip 1167.0 ms ✓ IOCapture 1252.6 ms ✓ DelimitedFiles 1228.1 ms ✓ NaNMath 1403.5 ms ✓ Requires 2218.2 ms ✓ ConcurrentUtilities 1161.0 ms ✓ Scratch 41983.3 ms ✓ Unitful 1940.8 ms ✓ StructTypes 1338.6 ms ✓ LoggingExtras 1738.0 ms ✓ StructUtils 2257.3 ms ✓ ProgressMeter 4574.1 ms ✓ UnicodeFun 1445.4 ms ✓ Compat 1407.2 ms ✓ Preferences 2022.3 ms ✓ ExceptionUnwrapping 1036.6 ms ✓ ConstructionBase → ConstructionBaseLinearAlgebraExt 7893.2 ms ✓ RegistryInstances 1187.9 ms ✓ CodecZlib 33344.3 ms ✓ TestItemRunner 1664.2 ms ✓ Statistics → SparseArraysExt 5060.1 ms ✓ FixedPointNumbers 1225.8 ms ✓ AliasTables 1061.2 ms ✓ Showoff 1180.6 ms ✓ Missings 4869.0 ms ✓ OpenSSL 2351.0 ms ✓ MarkdownAST 1182.8 ms ✓ Parameters 4323.2 ms ✓ DataStructures 1718.7 ms ✓ LogExpFunctions 1300.8 ms ✓ RelocatableFolders 2892.1 ms ✓ Unitful → ConstructionBaseUnitfulExt 2962.9 ms ✓ Unitful → PrintfExt 2853.9 ms ✓ Unitful → NaNMathExt 1062.1 ms ✓ Compat → CompatLinearAlgebraExt 1371.5 ms ✓ PrecompileTools 1642.2 ms ✓ JLLWrappers 3731.1 ms ✓ Setfield 3341.2 ms ✓ ColorTypes 1250.3 ms ✓ SortingAlgorithms 11246.1 ms ✓ UnitfulAtomic 7810.0 ms ✓ PeriodicTable 9444.0 ms ✓ Aqua 18537.9 ms ✓ SIMD 17113.5 ms ✓ StaticArrays 3389.3 ms ✓ RecipesBase 20160.9 ms ✓ Parsers 1678.1 ms ✓ Chemfiles_jll 1840.9 ms ✓ Libffi_jll 1721.2 ms ✓ Xorg_libICE_jll 1700.6 ms ✓ LZO_jll 1717.1 ms ✓ eudev_jll 1711.1 ms ✓ mtdev_jll 1700.7 ms ✓ Bzip2_jll 1775.8 ms ✓ DSSP_jll 1733.7 ms ✓ XZ_jll 1503.3 ms ✓ Xorg_xtrans_jll 1728.2 ms ✓ Opus_jll 1682.4 ms ✓ STRIDE_jll 1657.0 ms ✓ x265_jll 1670.2 ms ✓ fzf_jll 1693.4 ms ✓ libpng_jll 1426.4 ms ✓ EpollShim_jll 1700.0 ms ✓ Libmount_jll 1926.1 ms ✓ libfdk_aac_jll 1931.7 ms ✓ Libuuid_jll 2082.3 ms ✓ FriBidi_jll 1817.6 ms ✓ LERC_jll 1777.0 ms ✓ Git_LFS_jll 1702.2 ms ✓ Xorg_libXau_jll 1819.7 ms ✓ Ogg_jll 3055.6 ms ✓ libevdev_jll 2079.3 ms ✓ OpenSSH_jll 1705.8 ms ✓ LAME_jll 1706.3 ms ✓ Graphite2_jll 1705.8 ms ✓ x264_jll 1653.3 ms ✓ LLVMOpenMP_jll 1851.8 ms ✓ Libiconv_jll 1701.4 ms ✓ MbedTLS_jll 1900.2 ms ✓ libaom_jll 1745.2 ms ✓ Xorg_libXdmcp_jll 1913.8 ms ✓ Expat_jll 1784.5 ms ✓ JpegTurbo_jll 1640.2 ms ✓ ColorTypes → StyledStringsExt 10642.5 ms ✓ Colors 4998.2 ms ✓ ColorVectorSpace 5171.5 ms ✓ StatsBase 1761.0 ms ✓ StaticArrays → StaticArraysStatisticsExt 1733.9 ms ✓ ConstructionBase → ConstructionBaseStaticArraysExt 12235.1 ms ✓ MolSimToolkitShared 8429.6 ms ✓ AtomsBase 17051.6 ms ✓ JSON3 9021.4 ms ✓ JSON 1199.2 ms ✓ InlineStrings → ParsersExt 1848.7 ms ✓ Xorg_libSM_jll 1793.9 ms ✓ FreeType2_jll 2383.6 ms ✓ ProteinSecondaryStructures 3335.1 ms ✓ JLFzf 1764.2 ms ✓ libvorbis_jll 1790.7 ms ✓ libinput_jll 1781.7 ms ✓ Pixman_jll 1931.2 ms ✓ GettextRuntime_jll 2670.1 ms ✓ MbedTLS 1773.1 ms ✓ Xorg_libxcb_jll 1686.0 ms ✓ Dbus_jll 1760.0 ms ✓ Git_jll 1730.0 ms ✓ Wayland_jll 1869.3 ms ✓ Ghostscript_jll 1800.9 ms ✓ Libtiff_jll 11151.0 ms ✓ ColorSchemes 32183.3 ms ✓ CellListMap 8681.3 ms ✓ Chemfiles 3858.4 ms ✓ BenchmarkTools 1806.0 ms ✓ Fontconfig_jll 1737.0 ms ✓ Glib_jll 33453.1 ms ✓ HTTP 1782.2 ms ✓ Xorg_xcb_util_jll 1727.7 ms ✓ Xorg_libX11_jll 1178.3 ms ✓ Git 7725.1 ms ✓ Latexify 22745.4 ms ✓ PlotUtils 41671.6 ms ✓ PDBTools 1745.6 ms ✓ Xorg_xcb_util_renderutil_jll 1755.4 ms ✓ Xorg_xcb_util_wm_jll 1735.1 ms ✓ Xorg_xcb_util_image_jll 1751.0 ms ✓ Xorg_xcb_util_keysyms_jll 1769.2 ms ✓ Xorg_libXfixes_jll 1757.4 ms ✓ Xorg_libXrender_jll 1745.3 ms ✓ Xorg_libXext_jll 1773.3 ms ✓ Xorg_libxkbfile_jll 66352.5 ms ✓ Documenter 2952.1 ms ✓ Latexify → SparseArraysExt 7258.5 ms ✓ Unitful → LatexifyExt 12194.0 ms ✓ PlotThemes 11681.9 ms ✓ RecipesPipeline 63009.9 ms ✓ ComplexMixtures 1715.1 ms ✓ Xorg_xcb_util_cursor_jll 1741.9 ms ✓ Xorg_libXcursor_jll 1677.4 ms ✓ Xorg_libXrandr_jll 1716.6 ms ✓ Xorg_libXinerama_jll 1822.7 ms ✓ Xorg_libXi_jll 1979.6 ms ✓ Cairo_jll 1772.3 ms ✓ Libglvnd_jll 1731.2 ms ✓ Xorg_xkbcomp_jll 1846.5 ms ✓ HarfBuzz_jll 1532.8 ms ✓ Xorg_xkeyboard_config_jll 1869.9 ms ✓ libass_jll 1869.1 ms ✓ Pango_jll 1761.6 ms ✓ xkbcommon_jll 2044.9 ms ✓ FFMPEG_jll 1859.9 ms ✓ Vulkan_Loader_jll 1894.5 ms ✓ libdecor_jll 1303.1 ms ✓ FFMPEG 1931.6 ms ✓ Qt6Base_jll 1935.6 ms ✓ GLFW_jll 1991.8 ms ✓ Qt6ShaderTools_jll 2054.7 ms ✓ GR_jll 2067.5 ms ✓ Qt6Declarative_jll 2074.5 ms ✓ Qt6Wayland_jll 7968.0 ms ✓ GR 126737.9 ms ✓ Plots 20593.0 ms ✓ Plots → UnitfulExt 25676.5 ms ✓ PDBTools → Plotting 34466.0 ms ✓ ComplexMixtures → Plotting 196 dependencies successfully precompiled in 1072 seconds. 39 already precompiled. Precompilation completed after 1126.07s ################################################################################ # Testing # Testing ComplexMixtures Status `/tmp/jl_nibl0p/Project.toml` [4c88cf16] Aqua v0.8.14 [6e4b80f9] BenchmarkTools v1.6.3 [69e1c6dd] CellListMap v0.9.15 [46823bd8] Chemfiles v0.10.43 [ae650224] ChunkSplitters v3.1.2 [6f35c628] ComplexMixtures v2.16.0 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [c58ffaec] FortranFiles v0.6.2 [0f8b85d8] JSON3 v1.14.3 [aea21201] MolSimToolkitShared v1.2.1 [e29189f1] PDBTools v3.18.0 [91a5bcdd] Plots v1.41.4 [aea7be01] PrecompileTools v1.3.3 [92933f4c] ProgressMeter v1.11.0 [e6cf234a] RandomNumbers v1.6.0 [aed2ae9c] ShowMethodTesting v1.3.0 [860ef19b] StableRNGs v1.0.4 [90137ffa] StaticArrays v1.9.16 [10745b16] Statistics v1.11.1 [856f2bd8] StructTypes v1.11.0 [f8b46487] TestItemRunner v1.1.4 [1c621080] TestItems v1.0.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_nibl0p/Manifest.toml` [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [66dad0bd] AliasTables v1.1.3 [4c88cf16] Aqua v0.8.14 [a963bdd2] AtomsBase v0.5.2 [6e4b80f9] BenchmarkTools v1.6.3 [d1d4a3ce] BitFlags v0.1.9 [69e1c6dd] CellListMap v0.9.15 [46823bd8] Chemfiles v0.10.43 [ae650224] ChunkSplitters v3.1.2 [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 [34da2185] Compat v4.18.1 [6f35c628] ComplexMixtures v2.16.0 [f0e56b4a] ConcurrentUtilities v2.5.0 [187b0558] ConstructionBase v1.6.0 [d38c429a] Contour v0.6.3 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.3 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [460bff9d] ExceptionUnwrapping v0.1.11 [c87230d0] FFMPEG v0.4.5 [53c48c17] FixedPointNumbers v0.8.5 [1fa38f19] Format v1.3.7 [c58ffaec] FortranFiles v0.6.2 [28b8d3ca] GR v0.73.20 [d7ba0133] Git v1.5.0 [42e2da0e] Grisu v1.0.2 [cd3eb016] HTTP v1.10.19 [b5f81e59] IOCapture v1.0.0 [842dd82b] InlineStrings v1.4.5 [92d709cd] IrrationalConstants v0.2.6 [1019f520] JLFzf v0.1.11 [692b3bcd] JLLWrappers v1.7.1 [682c06a0] JSON v1.4.0 [0f8b85d8] JSON3 v1.14.3 [b964fa9f] LaTeXStrings v1.4.0 [23fbe1c1] Latexify v0.16.10 [0e77f7df] LazilyInitializedFields v1.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.2.0 [1914dd2f] MacroTools v0.5.16 [d0879d2d] MarkdownAST v0.1.2 [739be429] MbedTLS v1.1.9 [442fdcdd] Measures v0.3.3 [e1d29d7a] Missings v1.2.0 [aea21201] MolSimToolkitShared v1.2.1 [77ba4419] NaNMath v1.1.3 [4d8831e6] OpenSSL v1.6.1 [bac558e1] OrderedCollections v1.8.1 [e29189f1] PDBTools v3.18.0 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [ccf2f8ad] PlotThemes v3.3.0 [995b91a9] PlotUtils v1.4.4 [91a5bcdd] Plots v1.41.4 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.1 [92933f4c] ProgressMeter v1.11.0 [c298f58b] ProteinSecondaryStructures v2.0.3 [43287f4e] PtrArrays v1.3.0 [e6cf234a] RandomNumbers v1.6.0 [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 [ae029012] Requires v1.3.1 [fdea26ae] SIMD v3.7.2 [6c6a2e73] Scratch v1.3.0 [efcf1570] Setfield v1.1.2 [aed2ae9c] ShowMethodTesting v1.3.0 [992d4aef] Showoff v1.0.3 [777ac1f9] SimpleBufferStream v1.2.0 [a2af1166] SortingAlgorithms v1.2.2 [860ef19b] StableRNGs v1.0.4 [90137ffa] StaticArrays v1.9.16 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.8.0 [2913bbd2] StatsBase v0.34.10 [856f2bd8] StructTypes v1.11.0 [ec057cc2] StructUtils v2.6.2 [62fd8b95] TensorCore v0.1.1 [f8b46487] TestItemRunner v1.1.4 [1c621080] TestItems v1.0.0 [3bb67fe8] TranscodingStreams v0.11.3 [5c2747f8] URIs v1.6.1 [3a884ed6] UnPack v1.0.2 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Testing Running tests... ┌ 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 Progress: 8%|███▏ | ETA: 0:00:24 Progress: 100%|█████████████████████████████████████████| Time: 0:00:02 ┌ Warning: One-letter code for residue(s) not found. Using full residue name. └ @ Plotting OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_Cxwt8behMx.dat Wrote solute group MDDF contributions to file: /tmp/jl_Cxwt8behMx-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_Cxwt8behMx-GROUP_CONTRIBUTIONS_SOLVENT.dat OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_41SDAlC5gj.dat Wrote solute group MDDF contributions to file: /tmp/jl_41SDAlC5gj-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_41SDAlC5gj-GROUP_CONTRIBUTIONS_SOLVENT.dat OUTPUT FILES: Wrote total MDDF to output file: /tmp/jl_wlMVAd0pAR.dat Wrote solute group MDDF contributions to file: /tmp/jl_wlMVAd0pAR-GROUP_CONTRIBUTIONS_SOLUTE.dat Wrote solute group MDDF contributions to file: /tmp/jl_wlMVAd0pAR-GROUP_CONTRIBUTIONS_SOLVENT.dat ┌ 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: │ │ 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: 4:05:20 Building grid... 37%|█████████████ | ETA: 0:00:02 Building grid... 100%|███████████████████████████████████| Time: 0:00:01 Grid written to /tmp/jl_E1g9QZCtkF.pdb Building grid... 83%|████████████████████████████▉ | ETA: 0:00:00 Building grid... 100%|███████████████████████████████████| Time: 0:00:00 Grid written to /tmp/jl_E1g9QZCtkF.pdb ┌ 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. Progress: 40%|████████████████▍ | ETA: 0:00:02 Progress: 100%|█████████████████████████████████████████| Time: 0:00:01 ┌ 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: 40%|████████████████▍ | ETA: 0:00:04 Progress: 60%|████████████████████████▋ | ETA: 0:00:02 Progress: 80%|████████████████████████████████▊ | 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: │ │ 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: 0:00:04 Progress: 40%|████████████████▍ | ETA: 0:00:03 Progress: 60%|████████████████████████▋ | ETA: 0:00:02 Progress: 80%|████████████████████████████████▊ | 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 ┌ 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 -------------------------------------------------------------------------------- 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: │ │ 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 ┌ 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 5.677042529e7 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=1127. │ └ @ 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 ... ┌ 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 ... -------------------------------------------------------------------------------- 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 ┌ 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: │ │ 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 -------------------------------------------------------------------------------- Test Summary: | Pass Total Time Package | 3813 3813 21m59.0s Testing ComplexMixtures tests passed Testing completed after 1369.46s PkgEval succeeded after 2637.71s