Package evaluation to test MolSimToolkit on Julia 1.14.0-DEV.1613 (8dab3f0623*) started at 2026-01-25T22:42:56.422 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 7.97s ################################################################################ # Installation # Installing MolSimToolkit... Resolving package versions... Installed DiffResults ──────────────── v1.1.0 Installed Rmath_jll ────────────────── v0.5.1+0 Installed MacroTools ───────────────── v0.5.16 Installed ForwardDiff ──────────────── v1.3.1 Installed DataStructures ───────────── v0.19.3 Installed FillArrays ───────────────── v1.16.0 Installed AtomsBase ────────────────── v0.5.2 Installed InlineStrings ────────────── v1.4.5 Installed Adapt ────────────────────── v4.4.0 Installed DelimitedFiles ───────────── v1.9.1 Installed ConstructionBase ─────────── v1.6.0 Installed HypergeometricFunctions ──── v0.3.28 Installed PeriodicTable ────────────── v1.2.1 Installed AliasTables ──────────────── v1.1.3 Installed CellListMap ──────────────── v0.9.15 Installed SIMD ─────────────────────── v3.7.2 Installed Compat ───────────────────── v4.18.1 Installed OrderedCollections ───────── v1.8.1 Installed StatsBase ────────────────── v0.34.10 Installed ArrayInterface ───────────── v7.22.0 Installed DataAPI ──────────────────── v1.16.0 Installed ChunkSplitters ───────────── v3.1.2 Installed StatsAPI ─────────────────── v1.8.0 Installed Statistics ───────────────── v1.11.1 Installed CommonSubexpressions ─────── v0.3.1 Installed ProgressMeter ────────────── v1.11.0 Installed OffsetArrays ─────────────── v1.17.0 Installed LsqFit ───────────────────── v0.15.1 Installed StaticArraysCore ─────────── v1.4.4 Installed IrrationalConstants ──────── v0.2.6 Installed PrecompileTools ──────────── v1.3.3 Installed StaticArrays ─────────────── v1.9.16 Installed UnitfulAtomic ────────────── v1.0.0 Installed NaNMath ──────────────────── v1.1.3 Installed QuadGK ───────────────────── v2.11.2 Installed Requires ─────────────────── v1.3.1 Installed STRIDE_jll ───────────────── v1.0.0+0 Installed OpenSpecFun_jll ──────────── v0.5.6+0 Installed Chemfiles ────────────────── v0.10.43 Installed Rmath ────────────────────── v0.9.0 Installed DiffRules ────────────────── v1.15.1 Installed Parameters ───────────────── v0.12.3 Installed LogExpFunctions ──────────── v0.3.29 Installed FiniteDiff ───────────────── v2.29.0 Installed Distributions ────────────── v0.25.123 Installed PtrArrays ────────────────── v1.3.0 Installed StatsFuns ────────────────── v1.5.2 Installed Unitful ──────────────────── v1.27.0 Installed NLSolversBase ────────────── v7.10.0 Installed MolSimToolkitShared ──────── v1.2.1 Installed SpecialFunctions ─────────── v2.6.1 Installed Reexport ─────────────────── v1.2.2 Installed Setfield ─────────────────── v1.1.2 Installed Preferences ──────────────── v1.5.1 Installed Missings ─────────────────── v1.2.0 Installed DSSP_jll ─────────────────── v4.4.0+1 Installed JLLWrappers ──────────────── v1.7.1 Installed TestItems ────────────────── v1.0.0 Installed MDLovoFit_jll ────────────── v20.1.1+0 Installed LaTeXStrings ─────────────── v1.4.0 Installed PDMats ───────────────────── v0.11.37 Installed Chemfiles_jll ────────────── v0.10.4+0 Installed SortingAlgorithms ────────── v1.2.2 Installed Format ───────────────────── v1.3.7 Installed UnPack ───────────────────── v1.0.2 Installed EasyFit ──────────────────── v0.7.3 Installed ADTypes ──────────────────── v1.21.0 Installed DocStringExtensions ──────── v0.9.5 Installed ProteinSecondaryStructures ─ v2.0.3 Installed DifferentiationInterface ─── v0.7.14 Installed MolSimToolkit ────────────── v1.31.1 Installed PDBTools ─────────────────── v3.18.0 Installing 6 artifacts Installed artifact Rmath 121.9 KiB Installed artifact MDLovoFit 28.1 KiB Installed artifact OpenSpecFun 194.9 KiB 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` [054db54f] + MolSimToolkit v1.31.1 Updating `~/.julia/environments/v1.14/Manifest.toml` [47edcb42] + ADTypes v1.21.0 [79e6a3ab] + Adapt v4.4.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.22.0 [a963bdd2] + AtomsBase v0.5.2 [69e1c6dd] + CellListMap v0.9.15 [46823bd8] + Chemfiles v0.10.43 [ae650224] + ChunkSplitters v3.1.2 [bbf7d656] + CommonSubexpressions v0.3.1 [34da2185] + Compat v4.18.1 [187b0558] + ConstructionBase v1.6.0 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.3 [8bb1440f] + DelimitedFiles v1.9.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.14 [31c24e10] + Distributions v0.25.123 [ffbed154] + DocStringExtensions v0.9.5 [fde71243] + EasyFit v0.7.3 [1a297f60] + FillArrays v1.16.0 [6a86dc24] + FiniteDiff v2.29.0 [1fa38f19] + Format v1.3.7 [f6369f11] + ForwardDiff v1.3.1 [34004b35] + HypergeometricFunctions v0.3.28 [842dd82b] + InlineStrings v1.4.5 [92d709cd] + IrrationalConstants v0.2.6 [692b3bcd] + JLLWrappers v1.7.1 [b964fa9f] + LaTeXStrings v1.4.0 [2ab3a3ac] + LogExpFunctions v0.3.29 [2fda8390] + LsqFit v0.15.1 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [054db54f] + MolSimToolkit v1.31.1 [aea21201] + MolSimToolkitShared v1.2.1 ⌅ [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [bac558e1] + OrderedCollections v1.8.1 [e29189f1] + PDBTools v3.18.0 [90014a1f] + PDMats v0.11.37 [d96e819e] + Parameters v0.12.3 [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 [43287f4e] + PtrArrays v1.3.0 [1fd47b50] + QuadGK v2.11.2 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [79098fc4] + Rmath v0.9.0 [fdea26ae] + SIMD v3.7.2 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 [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 [4c63d2b9] + StatsFuns v1.5.2 [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 [d8780812] + MDLovoFit_jll v20.1.1+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [f50d1b31] + Rmath_jll v0.5.1+0 [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 [2f01184e] + SparseArrays v1.13.0 [f489334b] + StyledStrings v1.13.0 [4607b0f0] + SuiteSparse [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 v0.3.30+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [bea87d4a] + SuiteSparse_jll v7.10.1+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 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 11.2s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... 3227.1 ms ✓ TestEnv 1 dependency successfully precompiled in 3 seconds. 27 already precompiled. Precompiling package dependencies... Precompiling packages... 4422.9 ms ✓ MacroTools 1550.1 ms ✓ InlineStrings 789.0 ms ✓ Reexport 897.0 ms ✓ TensorCore 1186.6 ms ✓ ConstructionBase 2031.0 ms ✓ IrrationalConstants 976.9 ms ✓ Measures 902.7 ms ✓ StatsAPI 887.9 ms ✓ LazilyInitializedFields 2216.9 ms ✓ Format 838.3 ms ✓ ShowMethodTesting 963.2 ms ✓ Contour 1256.6 ms ✓ TranscodingStreams 819.5 ms ✓ LaTeXStrings 787.1 ms ✓ TestItems 1270.8 ms ✓ Statistics 973.7 ms ✓ StaticArraysCore 1152.0 ms ✓ ChunkSplitters 874.1 ms ✓ StableRNGs 1196.0 ms ✓ PtrArrays 834.0 ms ✓ SimpleBufferStream 1125.3 ms ✓ ANSIColoredPrinters 1229.9 ms ✓ Grisu 936.5 ms ✓ DataAPI 851.5 ms ✓ RealDot 1241.4 ms ✓ URIs 976.9 ms ✓ BitFlags 1114.4 ms ✓ AbstractTrees 2118.5 ms ✓ FillArrays 757.5 ms ✓ UnPack 1269.0 ms ✓ OrderedCollections 1286.2 ms ✓ ADTypes 1055.1 ms ✓ DocStringExtensions 874.9 ms ✓ Unzip 1535.1 ms ✓ OffsetArrays 1391.8 ms ✓ IOCapture 1394.3 ms ✓ DelimitedFiles 1209.6 ms ✓ NaNMath 1317.4 ms ✓ Requires 1967.3 ms ✓ ConcurrentUtilities 1858.6 ms ✓ PDMats 894.7 ms ✓ Scratch 32675.2 ms ✓ Unitful 1215.9 ms ✓ LoggingExtras 1591.5 ms ✓ StructUtils 1882.2 ms ✓ ProgressMeter 3434.6 ms ✓ UnicodeFun 1185.0 ms ✓ Compat 1191.1 ms ✓ Preferences 1690.2 ms ✓ ExceptionUnwrapping 1792.1 ms ✓ CommonSubexpressions 876.0 ms ✓ ConstructionBase → ConstructionBaseLinearAlgebraExt 5572.9 ms ✓ RegistryInstances 1076.1 ms ✓ CodecZlib 24602.8 ms ✓ TestItemRunner 1047.2 ms ✓ Statistics → SparseArraysExt 3768.2 ms ✓ FixedPointNumbers 1173.8 ms ✓ DiffResults 1178.7 ms ✓ AliasTables 1033.4 ms ✓ Showoff 1019.9 ms ✓ Missings 1256.9 ms ✓ Quaternions 3698.1 ms ✓ OpenSSL 1726.5 ms ✓ MarkdownAST 1578.4 ms ✓ FillArrays → FillArraysSparseArraysExt 1041.0 ms ✓ FillArrays → FillArraysStatisticsExt 968.3 ms ✓ Parameters 3648.1 ms ✓ DataStructures 968.3 ms ✓ ADTypes → ADTypesConstructionBaseExt 2089.9 ms ✓ DifferentiationInterface 1411.9 ms ✓ LogExpFunctions 1039.8 ms ✓ Adapt 1518.6 ms ✓ FillArrays → FillArraysPDMatsExt 1264.4 ms ✓ RelocatableFolders 1930.6 ms ✓ Unitful → ConstructionBaseUnitfulExt 2243.8 ms ✓ Unitful → PrintfExt 2093.4 ms ✓ Unitful → NaNMathExt 1004.4 ms ✓ Compat → CompatLinearAlgebraExt 1140.3 ms ✓ PrecompileTools 1288.9 ms ✓ JLLWrappers 2920.2 ms ✓ Setfield 2772.4 ms ✓ ColorTypes 1173.5 ms ✓ SortingAlgorithms 1972.5 ms ✓ QuadGK 1160.9 ms ✓ DifferentiationInterface → DifferentiationInterfaceSparseArraysExt 1173.6 ms ✓ ArrayInterface 1225.0 ms ✓ Adapt → AdaptSparseArraysExt 893.5 ms ✓ OffsetArrays → OffsetArraysAdaptExt 7999.7 ms ✓ UnitfulAtomic 5812.8 ms ✓ PeriodicTable 6595.4 ms ✓ Aqua 14161.4 ms ✓ SIMD 13789.9 ms ✓ StaticArrays 2764.8 ms ✓ RecipesBase 15060.6 ms ✓ Parsers 1594.0 ms ✓ Chemfiles_jll 1370.9 ms ✓ Libffi_jll 1376.3 ms ✓ Xorg_libICE_jll 1584.4 ms ✓ LZO_jll 1435.7 ms ✓ eudev_jll 1485.5 ms ✓ mtdev_jll 1447.0 ms ✓ Bzip2_jll 1591.6 ms ✓ DSSP_jll 1466.0 ms ✓ XZ_jll 1466.1 ms ✓ Rmath_jll 1441.3 ms ✓ OpenSpecFun_jll 1257.0 ms ✓ Xorg_xtrans_jll 1390.6 ms ✓ Opus_jll 1416.9 ms ✓ STRIDE_jll 1459.4 ms ✓ x265_jll 1439.1 ms ✓ fzf_jll 1455.8 ms ✓ libpng_jll 1200.8 ms ✓ EpollShim_jll 1482.6 ms ✓ Libmount_jll 1604.9 ms ✓ libfdk_aac_jll 1626.7 ms ✓ Libuuid_jll 1602.9 ms ✓ FriBidi_jll 1514.7 ms ✓ LERC_jll 1545.9 ms ✓ Git_LFS_jll 1480.1 ms ✓ Xorg_libXau_jll 1548.3 ms ✓ Ogg_jll 1598.5 ms ✓ libevdev_jll 1560.1 ms ✓ OpenSSH_jll 1551.1 ms ✓ LAME_jll 1673.3 ms ✓ MDLovoFit_jll 1474.4 ms ✓ Graphite2_jll 1667.7 ms ✓ x264_jll 1454.9 ms ✓ LLVMOpenMP_jll 1590.5 ms ✓ Libiconv_jll 1472.6 ms ✓ MbedTLS_jll 1469.8 ms ✓ libaom_jll 1563.8 ms ✓ Xorg_libXdmcp_jll 1365.1 ms ✓ Expat_jll 1450.5 ms ✓ JpegTurbo_jll 1303.7 ms ✓ ColorTypes → StyledStringsExt 8066.1 ms ✓ Colors 3938.1 ms ✓ ColorVectorSpace 4691.6 ms ✓ StatsBase 812.5 ms ✓ ArrayInterface → ArrayInterfaceStaticArraysCoreExt 1252.9 ms ✓ ArrayInterface → ArrayInterfaceSparseArraysExt 1579.1 ms ✓ StaticArrays → StaticArraysStatisticsExt 1450.0 ms ✓ ConstructionBase → ConstructionBaseStaticArraysExt 1623.8 ms ✓ FillArrays → FillArraysStaticArraysExt 5328.4 ms ✓ Rotations 1384.8 ms ✓ DifferentiationInterface → DifferentiationInterfaceStaticArraysExt 1197.4 ms ✓ Adapt → AdaptStaticArraysExt 8254.1 ms ✓ MolSimToolkitShared 6566.2 ms ✓ AtomsBase 6980.3 ms ✓ JSON 1084.7 ms ✓ InlineStrings → ParsersExt 1524.2 ms ✓ Xorg_libSM_jll 1467.0 ms ✓ FreeType2_jll 1457.5 ms ✓ Rmath 5044.6 ms ✓ SpecialFunctions 1575.9 ms ✓ ProteinSecondaryStructures 2612.0 ms ✓ JLFzf 1613.9 ms ✓ libvorbis_jll 1289.6 ms ✓ libinput_jll 1214.0 ms ✓ Pixman_jll 1318.0 ms ✓ GettextRuntime_jll 2062.7 ms ✓ MbedTLS 1648.3 ms ✓ Xorg_libxcb_jll 1547.7 ms ✓ Dbus_jll 1647.3 ms ✓ Git_jll 1446.9 ms ✓ Wayland_jll 1521.9 ms ✓ Ghostscript_jll 1493.5 ms ✓ Libtiff_jll 9015.6 ms ✓ ColorSchemes 1468.3 ms ✓ PDMats → StatsBaseExt 1350.1 ms ✓ FiniteDiff 23951.3 ms ✓ CellListMap 2065.2 ms ✓ Rotations → RotationsRecipesBaseExt 5216.6 ms ✓ Chemfiles 3086.4 ms ✓ BenchmarkTools 1633.5 ms ✓ Fontconfig_jll 2275.1 ms ✓ HypergeometricFunctions 1286.0 ms ✓ DiffRules 1347.0 ms ✓ ColorVectorSpace → SpecialFunctionsExt 1598.0 ms ✓ Glib_jll 26018.0 ms ✓ HTTP 1523.9 ms ✓ Xorg_xcb_util_jll 1614.6 ms ✓ Xorg_libX11_jll 1058.0 ms ✓ Git 5884.1 ms ✓ Latexify 16712.1 ms ✓ PlotUtils 1327.7 ms ✓ FiniteDiff → FiniteDiffStaticArraysExt 1300.2 ms ✓ FiniteDiff → FiniteDiffSparseArraysExt 988.6 ms ✓ DifferentiationInterface → DifferentiationInterfaceFiniteDiffExt 30697.5 ms ✓ PDBTools 2827.4 ms ✓ StatsFuns 6277.5 ms ✓ ForwardDiff 1448.9 ms ✓ Xorg_xcb_util_renderutil_jll 1585.4 ms ✓ Xorg_xcb_util_wm_jll 1472.7 ms ✓ Xorg_xcb_util_image_jll 1547.0 ms ✓ Xorg_xcb_util_keysyms_jll 1409.4 ms ✓ Xorg_libXfixes_jll 1465.0 ms ✓ Xorg_libXrender_jll 1520.8 ms ✓ Xorg_libXext_jll 1449.6 ms ✓ Xorg_libxkbfile_jll 48619.5 ms ✓ Documenter 2420.2 ms ✓ Latexify → SparseArraysExt 4624.8 ms ✓ Unitful → LatexifyExt 9309.8 ms ✓ PlotThemes 8609.2 ms ✓ RecipesPipeline 9147.3 ms ✓ Distributions 1886.5 ms ✓ ForwardDiff → ForwardDiffStaticArraysExt 2490.9 ms ✓ Unitful → ForwardDiffExt 1572.8 ms ✓ DifferentiationInterface → DifferentiationInterfaceForwardDiffExt 1566.2 ms ✓ Xorg_xcb_util_cursor_jll 1561.5 ms ✓ Xorg_libXcursor_jll 1432.9 ms ✓ Xorg_libXrandr_jll 1502.6 ms ✓ Xorg_libXinerama_jll 1431.6 ms ✓ Xorg_libXi_jll 1616.9 ms ✓ Cairo_jll 1529.0 ms ✓ Libglvnd_jll 1467.0 ms ✓ Xorg_xkbcomp_jll 3629.8 ms ✓ Distributions → DistributionsTestExt 1888.1 ms ✓ NLSolversBase 1463.1 ms ✓ HarfBuzz_jll 1253.9 ms ✓ Xorg_xkeyboard_config_jll 3283.5 ms ✓ LsqFit 1711.4 ms ✓ libass_jll 1930.5 ms ✓ Pango_jll 1646.8 ms ✓ xkbcommon_jll 6879.8 ms ✓ EasyFit 2083.5 ms ✓ FFMPEG_jll 1693.3 ms ✓ Vulkan_Loader_jll 1796.3 ms ✓ libdecor_jll 13233.5 ms ✓ MolSimToolkit 1126.6 ms ✓ FFMPEG 1892.3 ms ✓ Qt6Base_jll 1604.3 ms ✓ GLFW_jll 1494.3 ms ✓ Qt6ShaderTools_jll 1693.6 ms ✓ GR_jll 1737.0 ms ✓ Qt6Declarative_jll 1529.5 ms ✓ Qt6Wayland_jll 6033.0 ms ✓ GR 97613.2 ms ✓ Plots 20748.6 ms ✓ Plots → UnitfulExt 25388.6 ms ✓ PDBTools → Plotting 30645.0 ms ✓ MolSimToolkit → Plotting 241 dependencies successfully precompiled in 894 seconds. 40 already precompiled. Precompilation completed after 911.76s ################################################################################ # Testing # Testing MolSimToolkit Status `/tmp/jl_JgPJsK/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 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [fde71243] EasyFit v0.7.3 [b964fa9f] LaTeXStrings v1.4.0 [054db54f] MolSimToolkit v1.31.1 [aea21201] MolSimToolkitShared v1.2.1 [6fe1bfb0] OffsetArrays v1.17.0 [bac558e1] OrderedCollections v1.8.1 [e29189f1] PDBTools v3.18.0 [91a5bcdd] Plots v1.41.4 [92933f4c] ProgressMeter v1.11.0 [c298f58b] ProteinSecondaryStructures v2.0.3 [189a3867] Reexport v1.2.2 [6038ab10] Rotations v1.7.1 [aed2ae9c] ShowMethodTesting v1.3.0 [90137ffa] StaticArrays v1.9.16 [10745b16] Statistics v1.11.1 [2913bbd2] StatsBase v0.34.10 [f8b46487] TestItemRunner v1.1.4 [1c621080] TestItems v1.0.0 [d8780812] MDLovoFit_jll v20.1.1+0 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_JgPJsK/Manifest.toml` [47edcb42] ADTypes v1.21.0 [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [79e6a3ab] Adapt v4.4.0 [66dad0bd] AliasTables v1.1.3 [4c88cf16] Aqua v0.8.14 [4fba245c] ArrayInterface v7.22.0 [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 [bbf7d656] CommonSubexpressions v0.3.1 [34da2185] Compat v4.18.1 [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 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.14 [31c24e10] Distributions v0.25.123 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [fde71243] EasyFit v0.7.3 [460bff9d] ExceptionUnwrapping v0.1.11 [c87230d0] FFMPEG v0.4.5 [1a297f60] FillArrays v1.16.0 [6a86dc24] FiniteDiff v2.29.0 [53c48c17] FixedPointNumbers v0.8.5 [1fa38f19] Format v1.3.7 [f6369f11] ForwardDiff v1.3.1 [28b8d3ca] GR v0.73.21 [d7ba0133] Git v1.5.0 [42e2da0e] Grisu v1.0.2 [cd3eb016] HTTP v1.10.19 [34004b35] HypergeometricFunctions v0.3.28 [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 [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 [2fda8390] LsqFit v0.15.1 [1914dd2f] MacroTools v0.5.16 [d0879d2d] 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Testing Running tests... ┌ Warning: Concentration units not provided, assuming molar fraction. └ @ MolSimToolkit.PackmolInputCreator ┌ Warning: Concentration units not provided, assuming molar fraction. └ @ MolSimToolkit.PackmolInputCreator ┌ Warning: Concentration units not provided, assuming molar fraction. └ @ MolSimToolkit.PackmolInputCreator ┌ Warning: Concentration units not provided, assuming molar fraction. └ @ MolSimToolkit.PackmolInputCreator input_concentration = 55.41278204007167 ┌ Warning: Density units not provided, assuming g/mL. └ @ MolSimToolkit.PackmolInputCreator ┌ Warning: Density units not provided, assuming g/mL. └ @ MolSimToolkit.PackmolInputCreator ┌ Warning: Concentration units not provided, assuming molar fraction. └ @ MolSimToolkit.PackmolInputCreator ================================================================== Summary: ================================================================== Target concentration = 0.0 mol/L (of cossolvent) = 0.0 molar fraction = 0.0 volume fraction = 0.0 mass fraction = 0.0 molecules/ų Box volume = 1728000 ų Solution volume = 1.7186586621204042e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -60.0, -60.0, -60.0, 60.0, 60.0, 60.0 ] Å Density of solution = 0.9981083631709006 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 0 Number of solvent (water.pdb) molecules = 57322 Final cossolvent concentration = 0.0 mol/L = 0.0 molecules/ų Final solvent concentration = 55.403246265033665 mol/L = 0.033352754251550265 molecules/ų Final volume fraction = 0.0 Final molar fraction = 0.0 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.48866825794416 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032032500105 volume fraction = 0.7188817208013449 mass fraction = 0.008120178291282384 molecules/ų Box volume = 1.677100110841e6 ų Solution volume = 1.6663141046243797e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -59.405, -59.405, -59.405, 59.405, 59.405, 59.405 ] Å Density of solution = 0.8644301955970958 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 13531 Number of solvent (water.pdb) molecules = 13531 Final cossolvent concentration = 13.48889991608948 mol/L = 0.008120317749485868 molecules/ų Final solvent concentration = 13.48889991608948 mol/L = 0.008120317749485868 molecules/ų Final volume fraction = 0.7635032032500104 Final molar fraction = 0.5 Cubic box requested: true ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.48866825794416 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032032500105 volume fraction = 0.7188817208013449 mass fraction = 0.008120178291282384 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413112735463798e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -58.685, -44.895, -59.405, 58.685, 44.895, 59.405 ] Å Density of solution = 0.864443748221353 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 10080 Number of solvent (water.pdb) molecules = 10080 Final cossolvent concentration = 13.489111396430099 mol/L = 0.008120445060650919 molecules/ų Final solvent concentration = 13.489111396430099 mol/L = 0.008120445060650919 molecules/ų Final volume fraction = 0.7635032032500104 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.488667939471432 mol/L (of cossolvent) = 0.5006337383257492 molar fraction = 0.7639606242422451 volume fraction = 0.7193937274333789 mass fraction = 0.008120178099561802 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.241303591211778e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -58.685, -44.895, -59.405, 58.685, 44.895, 59.405 ] Å Density of solution = 0.8638222803895478 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 10080 Number of solvent (water.pdb) molecules = 10054 Final cossolvent concentration = 13.489194879526385 mol/L = 0.008120495317474883 molecules/ų Final solvent concentration = 13.454401321305381 mol/L = 0.00809954959542584 molecules/ų Final volume fraction = 0.7639692333282783 Final molar fraction = 0.5006456739843052 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.481292057726582 mol/L (of cossolvent) = 0.5000000237513037 molar fraction = 0.7635032204047275 volume fraction = 0.7188817400010237 mass fraction = 0.008115737818751403 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413053717658431e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -58.685, -44.895, -59.405, 58.685, 44.895, 59.405 ] Å Density of solution = 0.8639333059185208 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 10074 Number of solvent (water.pdb) molecules = 10074 Final cossolvent concentration = 13.481146259197605 mol/L = 0.008115650048036958 molecules/ų Final solvent concentration = 13.481146259197605 mol/L = 0.008115650048036958 molecules/ų Final volume fraction = 0.7635032032500105 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.48254118915382 mol/L (of cossolvent) = 0.5000000237513037 molar fraction = 0.7635032204047276 volume fraction = 0.7188817400010237 mass fraction = 0.0081164897958706 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413063716152967e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -58.685, -44.895, -59.405, 58.685, 44.895, 59.405 ] Å Density of solution = 0.8640183686831472 g/mL Solute molar mass = 5612.80078125 g/mol Cossolvent molar mass = 46.069217681884766 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of cossolvent (ethanol.pdb) molecules = 10075 Number of solvent (water.pdb) molecules = 10075 Final cossolvent concentration = 13.48247361116249 mol/L = 0.00811644911391982 molecules/ų Final solvent concentration = 13.48247361116249 mol/L = 0.00811644911391982 molecules/ų Final volume fraction = 0.7635032032500105 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 55.50824771072204 mol/L (of solvent ) = 0.033415965121854664 molecules/ų = 1.0 g/mL Box volume = 1.252097279763e6 ų Solution volume = 1.2427736904253755e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -58.685, -44.895, -59.405, 58.685, 44.895, 59.405 ] Å Solute molar mass = 5612.80078125 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of solvent (water.pdb) molecules = 41528 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 ==================================================================================================================================== Summary: ================================================================== Target concentration = 55.50824771072204 mol/L (of solvent ) = 0.033415965121854664 molecules/ų = 1.0 g/mL Box volume = 1.677100110841e6 ų Solution volume = 1.6677765215033754e6 ų Solute extrema = [ -38.685, -24.895, -39.405, 38.685, 24.895, 39.405 ] Å Periodic box = [ -59.405, -59.405, -59.405, 59.405, 59.405, 59.405 ] Å Solute molar mass = 5612.80078125 g/mol Solvent molar mass = 18.01534080505371 g/mol Number of solvent (water.pdb) molecules = 55730 Cubic box requested: true ================================================================== Wrote file: /tmp/jl_DE3etSlsR0 =============================================================================================================================== MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:26 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 1 ------------------------------------------------------------- Number of tasks to run: 2 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node2 (1 in this node) > 3 nodes released. Keeping nodes: node1, node2 1: A in node node1 finished successfully after 476 milliseconds. 2: B in node node2 finished successfully after 640 milliseconds. > 1 nodes released. Keeping nodes: node2 ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:27 Total running time: 858 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:27 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 1 ------------------------------------------------------------- Number of tasks to run: 3 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node2 (1 in this node) 3: running ERR in node node3 (1 in this node) > 2 nodes released. Keeping nodes: node1, node2, node3 1: A in node node1 finished successfully after 101 milliseconds. > 1 nodes released. Keeping nodes: node2, node3 2: B in node node2 finished successfully after 201 milliseconds. > 1 nodes released. Keeping nodes: node3 3: ERR in node node3 finished with errors after 346 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 1 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:27 Total running time: 399 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:27 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 2 ------------------------------------------------------------- Number of tasks to run: 2 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node1 (2 in this node) > 4 nodes released. Keeping nodes: node1 1: A in node node1 finished successfully after 139 milliseconds. 2: B in node node1 finished successfully after 203 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:27 Total running time: 250 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:28 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 3 ------------------------------------------------------------- Number of tasks to run: 4 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node1 (2 in this node) 3: running C in node node1 (3 in this node) 4: running D in node node2 (1 in this node) > 3 nodes released. Keeping nodes: node1, node2 1: A in node node1 finished successfully after 226 milliseconds. 2: B in node node1 finished successfully after 231 milliseconds. 3: C in node node1 finished successfully after 237 milliseconds. 4: D in node node2 finished successfully after 238 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:28 Total running time: 289 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:28 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 3 ------------------------------------------------------------- A is finished: won't run. B is finished: won't run. C is finished: won't run. D is finished: won't run. Number of tasks to run: 0 ------------------------------------------------------------- ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:28 Total running time: 1 millisecond ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:28 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 1 ------------------------------------------------------------- Number of tasks to run: 26 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node2 (1 in this node) 3: running C in node node3 (1 in this node) 4: running D in node node4 (1 in this node) 5: running E in node node5 (1 in this node) 1: A in node node1 finished successfully after 103 milliseconds. 4: D in node node4 finished successfully after 103 milliseconds. 6: running F in node node1 (1 in this node) 7: running G in node node4 (1 in this node) 2: B in node node2 finished successfully after 203 milliseconds. 3: C in node node3 finished successfully after 203 milliseconds. 5: E in node node5 finished successfully after 204 milliseconds. 8: running H in node node2 (1 in this node) 9: running I in node node3 (1 in this node) 10: running J in node node5 (1 in this node) 10: J in node node5 finished successfully after 305 milliseconds. 11: running K in node node5 (1 in this node) 6: F in node node1 finished successfully after 405 milliseconds. 7: G in node node4 finished successfully after 406 milliseconds. 9: I in node node3 finished successfully after 406 milliseconds. 12: running L in node node1 (1 in this node) 13: running M in node node3 (1 in this node) 14: running N in node node4 (1 in this node) 11: K in node node5 finished successfully after 407 milliseconds. 15: running O in node node5 (1 in this node) 8: H in node node2 finished successfully after 506 milliseconds. 16: running P in node node2 (1 in this node) 12: L in node node1 finished successfully after 534 milliseconds. 13: M in node node3 finished successfully after 537 milliseconds. 17: running Q in node node1 (1 in this node) 18: running R in node node3 (1 in this node) 14: N in node node4 finished successfully after 608 milliseconds. 19: running S in node node4 (1 in this node) 17: Q in node node1 finished successfully after 638 milliseconds. 18: R in node node3 finished successfully after 639 milliseconds. 20: running T in node node1 (1 in this node) 21: running U in node node3 (1 in this node) 16: P in node node2 finished successfully after 707 milliseconds. 22: running V in node node2 (1 in this node) 15: O in node node5 finished successfully after 710 milliseconds. 23: running W in node node5 (1 in this node) 22: V in node node2 finished successfully after 810 milliseconds. 24: running X in node node2 (1 in this node) 20: T in node node1 finished successfully after 841 milliseconds. 25: running Y in node node1 (1 in this node) 19: S in node node4 finished successfully after 931 milliseconds. 26: running Z in node node4 (1 in this node) 21: U in node node3 finished successfully after 945 milliseconds. 25: Y in node node1 finished successfully after 946 milliseconds. > 2 nodes released. Keeping nodes: node5, node2, node4 23: W in node node5 finished successfully after 1 second, 14 milliseconds. 24: X in node node2 finished successfully after 1 second, 113 milliseconds. 26: Z in node node4 finished successfully after 1 second, 161 milliseconds. > 2 nodes released. Keeping nodes: node4 ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:29 Total running time: 1 second, 213 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:29 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 3 ------------------------------------------------------------- Number of tasks to run: 26 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node1 (2 in this node) 3: running C in node node1 (3 in this node) 4: running D in node node2 (1 in this node) 5: running E in node node2 (2 in this node) 6: running F in node node2 (3 in this node) 7: running G in node node3 (1 in this node) 8: running H in node node3 (2 in this node) 9: running I in node node3 (3 in this node) 10: running J in node node4 (1 in this node) 11: running K in node node4 (2 in this node) 12: running L in node node4 (3 in this node) 13: running M in node node5 (1 in this node) 14: running N in node node5 (2 in this node) 15: running O in node node5 (3 in this node) 1: A in node node1 finished successfully after 103 milliseconds. 10: J in node node4 finished successfully after 103 milliseconds. 11: K in node node4 finished successfully after 103 milliseconds. 12: L in node node4 finished successfully after 104 milliseconds. 13: M in node node5 finished successfully after 104 milliseconds. 4: D in node node2 finished successfully after 103 milliseconds. 16: running P in node node1 (3 in this node) 17: running Q in node node2 (3 in this node) 18: running R in node node4 (1 in this node) 19: running S in node node4 (2 in this node) 20: running T in node node4 (3 in this node) 21: running U in node node5 (3 in this node) 2: B in node node1 finished successfully after 203 milliseconds. 3: C in node node1 finished successfully after 203 milliseconds. 5: E in node node2 finished successfully after 203 milliseconds. 9: I in node node3 finished successfully after 204 milliseconds. 14: N in node node5 finished successfully after 204 milliseconds. 22: running V in node node1 (3 in this node) 23: running W in node node1 (3 in this node) 24: running X in node node2 (3 in this node) 25: running Y in node node3 (3 in this node) 26: running Z in node node5 (3 in this node) 17: Q in node node2 finished successfully after 206 milliseconds. 18: R in node node4 finished successfully after 206 milliseconds. 6: F in node node2 finished successfully after 304 milliseconds. 7: G in node node3 finished successfully after 304 milliseconds. 8: H in node node3 finished successfully after 304 milliseconds. 15: O in node node5 finished successfully after 305 milliseconds. 16: P in node node1 finished successfully after 305 milliseconds. 20: T in node node4 finished successfully after 305 milliseconds. 22: V in node node1 finished successfully after 305 milliseconds. 25: Y in node node3 finished successfully after 306 milliseconds. > 1 nodes released. Keeping nodes: node1, node2, node5, node4 26: Z in node node5 finished successfully after 406 milliseconds. 19: S in node node4 finished successfully after 406 milliseconds. 21: U in node node5 finished successfully after 406 milliseconds. > 2 nodes released. Keeping nodes: node1, node2 23: W in node node1 finished successfully after 506 milliseconds. 24: X in node node2 finished successfully after 506 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:30 Total running time: 511 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:30 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 3 ------------------------------------------------------------- A is finished: won't run. B is finished: won't run. C is finished: won't run. D is finished: won't run. E is finished: won't run. F is finished: won't run. G is finished: won't run. H is finished: won't run. Number of tasks to run: 18 ------------------------------------------------------------- 1: running I in node node1 (1 in this node) 2: running J in node node1 (2 in this node) 3: running K in node node1 (3 in this node) 4: running L in node node2 (1 in this node) 5: running M in node node2 (2 in this node) 6: running N in node node2 (3 in this node) 7: running O in node node3 (1 in this node) 8: running P in node node3 (2 in this node) 9: running Q in node node3 (3 in this node) 10: running R in node node4 (1 in this node) 11: running S in node node4 (2 in this node) 12: running T in node node4 (3 in this node) 13: running U in node node5 (1 in this node) 14: running V in node node5 (2 in this node) 15: running W in node node5 (3 in this node) 2: J in node node1 finished successfully after 101 milliseconds. 4: L in node node2 finished successfully after 102 milliseconds. 5: M in node node2 finished successfully after 102 milliseconds. 9: Q in node node3 finished successfully after 102 milliseconds. 10: R in node node4 finished successfully after 102 milliseconds. 14: V in node node5 finished successfully after 102 milliseconds. 3: K in node node1 finished successfully after 102 milliseconds. 16: running X in node node1 (3 in this node) 17: running Y in node node1 (3 in this node) 18: running Z in node node2 (2 in this node) 1: I in node node1 finished successfully after 201 milliseconds. 6: N in node node2 finished successfully after 203 milliseconds. 8: P in node node3 finished successfully after 203 milliseconds. 12: T in node node4 finished successfully after 203 milliseconds. 17: Y in node node1 finished successfully after 205 milliseconds. 7: O in node node3 finished successfully after 303 milliseconds. 11: S in node node4 finished successfully after 304 milliseconds. 18: Z in node node2 finished successfully after 304 milliseconds. 13: U in node node5 finished successfully after 304 milliseconds. 15: W in node node5 finished successfully after 304 milliseconds. > 4 nodes released. Keeping nodes: node1 16: X in node node1 finished successfully after 405 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:30 Total running time: 410 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.31.1 Starting Coaraci managed submissions: 2026-01-25 23:06:32 ============================================================= Cluster type: MolSimToolkit.Coaraci.CLUSTER_INTERFACE_TEST JOB ID: 1.test Nodes: node1, node2, node3, node4, node5 Number of tasks per node: 3 ------------------------------------------------------------- Number of tasks to run: 4 ------------------------------------------------------------- 1: running A in node node1 (1 in this node) 2: running B in node node1 (2 in this node) 3: running C in node node1 (3 in this node) 4: running D in node node2 (1 in this node) > 3 nodes released. Keeping nodes: node1, node2 1: A in node node1 finished successfully after 316 milliseconds. 4: D in node node2 finished successfully after 317 milliseconds. 2: B in node node1 finished successfully after 317 milliseconds. 3: C in node node1 finished successfully after 317 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2026-01-25 23:06:32 Total running time: 320 milliseconds ============================================================= ┌ Warning: │ │ `output_name` was not provided. Default names will be used. │ └ @ MolSimToolkit QPaintDevice: Cannot destroy paint device that is being painted Segmentation fault (core dumped) Progress: 40%|████████████████▍ | ETA: 0:00:05 Progress: 100%|█████████████████████████████████████████| Time: 0:00:03 Progress: 40%|████████████████▍ | ETA: 0:00:00 Progress: 100%|█████████████████████████████████████████| Time: 0:00:00 Progress: 40%|████████████████▍ | ETA: 0:00:02 Progress: 100%|█████████████████████████████████████████| Time: 0:00:01 Progress: 40%|████████████████▍ | ETA: 0:00:02 Progress: 60%|████████████████████████▋ | ETA: 0:00:01 Progress: 80%|████████████████████████████████▊ | ETA: 0:00:00 Progress: 100%|█████████████████████████████████████████| Time: 0:00:01 Progress: 40%|████████████████▍ | ETA: 0:00:03 Progress: 60%|████████████████████████▋ | ETA: 0:00:02 Progress: 80%|████████████████████████████████▊ | ETA: 0:00:01 Progress: 100%|█████████████████████████████████████████| Time: 0:00:04 Progress: 40%|████████████████▍ | ETA: 0:00:00 Progress: 60%|████████████████████████▋ | ETA: 0:00:00 Progress: 80%|████████████████████████████████▊ | ETA: 0:00:00 Progress: 100%|█████████████████████████████████████████| Time: 0:00:00 ┌ Warning: │ │ Running map_fractions depends on writting a temporary trajectory file with the selected frames. │ │ Since `maxframes` was not set, the number of frames considered will be 100. │ │ The considered frames will be sampled equally spaced from the simulation, as possible. The indices frames │ considered will be stored in the `frame_indices` field of the output data structure. │ │ To avoid this warning, set the `maxframes` parameter to the desired number of frames to be considered. │ Use `maxframes=length(simulation)` to consider all frames. │ └ @ MolSimToolkit ┌ Warning: │ │ Running map_fractions depends on writting a temporary trajectory file with the selected frames. │ │ Since `maxframes` was not set, the number of frames considered will be 100. │ │ The considered frames will be sampled equally spaced from the simulation, as possible. The indices frames │ considered will be stored in the `frame_indices` field of the output data structure. │ │ To avoid this warning, set the `maxframes` parameter to the desired number of frames to be considered. │ Use `maxframes=length(simulation)` to consider all frames. │ └ @ MolSimToolkit ┌ Warning: │ │ `output_name` was not provided. Default names will be used. │ └ @ MolSimToolkit ┌ Warning: │ │ `output_name` was not provided. Default names will be used. │ └ @ MolSimToolkit QPaintDevice: Cannot destroy paint device that is being painted Segmentation fault (core dumped) ┌ Warning: │ │ Unit cell vectors are zero. The trajectory file may not contain proper unit cell information. │ Wrapping of coordinates will be disabled for current frame. │ └ @ MolSimToolkit Test Summary: | Pass Total Time Package | 384 384 19m03.2s Testing MolSimToolkit tests passed Testing completed after 1184.49s PkgEval succeeded after 2207.32s