Package evaluation of MolSimToolkit on Julia 1.11.4 (a71dd056e0*) started at 2025-04-08T17:50:20.267 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 7.98s ################################################################################ # Installation # Installing MolSimToolkit... Resolving package versions... Installed MolSimToolkit ─ v1.27.0 Updating `~/.julia/environments/v1.11/Project.toml` [054db54f] + MolSimToolkit v1.27.0 Updating `~/.julia/environments/v1.11/Manifest.toml` [47edcb42] + ADTypes v1.14.0 [79e6a3ab] + Adapt v4.3.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.18.0 [a963bdd2] + AtomsBase v0.5.1 [69e1c6dd] + CellListMap v0.9.8 [46823bd8] + Chemfiles v0.10.42 [ae650224] + ChunkSplitters v3.1.2 [bbf7d656] + CommonSubexpressions v0.3.1 [34da2185] + Compat v4.16.0 [187b0558] + ConstructionBase v1.5.8 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 [8bb1440f] + DelimitedFiles v1.9.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.6.50 [31c24e10] + Distributions v0.25.118 [ffbed154] + DocStringExtensions v0.9.4 [fde71243] + EasyFit v0.6.9 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 [1fa38f19] + Format v1.3.7 [f6369f11] + ForwardDiff v1.0.1 [34004b35] + HypergeometricFunctions v0.3.28 [842dd82b] + InlineStrings v1.4.3 [92d709cd] + IrrationalConstants v0.2.4 [692b3bcd] + JLLWrappers v1.7.0 [b964fa9f] + LaTeXStrings v1.4.0 [2ab3a3ac] + LogExpFunctions v0.3.29 [2fda8390] + LsqFit v0.15.1 [1914dd2f] + MacroTools v0.5.15 [e1d29d7a] + Missings v1.2.0 [054db54f] + MolSimToolkit v1.27.0 [aea21201] + MolSimToolkitShared v1.1.3 [d41bc354] + NLSolversBase v7.9.1 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.16.0 [bac558e1] + OrderedCollections v1.8.0 [e29189f1] + PDBTools v2.8.0 [90014a1f] + PDMats v0.11.33 [d96e819e] + Parameters v0.12.3 [7b2266bf] + PeriodicTable v1.2.1 ⌅ [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 [92933f4c] + ProgressMeter v1.10.4 [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 v0.8.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.0 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.0 [2913bbd2] + StatsBase v0.34.4 [4c63d2b9] + StatsFuns v1.4.0 [1c621080] + TestItems v1.0.0 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.22.0 [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 v1.6.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [b27032c2] + LibCURL v0.6.4 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.2.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.11.0 [4607b0f0] + SuiteSparse [fa267f1f] + TOML v1.0.3 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] + LibCURL_jll v8.6.0+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+0 [14a3606d] + MozillaCACerts_jll v2023.12.12 [4536629a] + OpenBLAS_jll v0.3.27+1 [05823500] + OpenLibm_jll v0.8.5+0 [bea87d4a] + SuiteSparse_jll v7.7.0+0 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.59.0+0 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 8.37s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 307.26s ################################################################################ # Testing # Testing MolSimToolkit Status `/tmp/jl_hDsH68/Project.toml` [4c88cf16] Aqua v0.8.11 [6e4b80f9] BenchmarkTools v1.6.0 [69e1c6dd] CellListMap v0.9.8 [46823bd8] Chemfiles v0.10.42 [ae650224] ChunkSplitters v3.1.2 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.4 [e30172f5] Documenter v1.10.1 [fde71243] EasyFit v0.6.9 [b964fa9f] LaTeXStrings v1.4.0 [054db54f] MolSimToolkit v1.27.0 [aea21201] MolSimToolkitShared v1.1.3 [6fe1bfb0] OffsetArrays v1.16.0 [e29189f1] PDBTools v2.8.0 [91a5bcdd] Plots v1.40.11 [92933f4c] ProgressMeter v1.10.4 [c298f58b] ProteinSecondaryStructures v2.0.3 [189a3867] Reexport v1.2.2 [6038ab10] Rotations v1.7.1 [aed2ae9c] ShowMethodTesting v1.2.0 [90137ffa] StaticArrays v1.9.13 [10745b16] Statistics v1.11.1 [2913bbd2] StatsBase v0.34.4 [f8b46487] TestItemRunner v1.1.0 [1c621080] TestItems v1.0.0 [d8780812] MDLovoFit_jll v20.1.1+0 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_hDsH68/Manifest.toml` [47edcb42] ADTypes v1.14.0 [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [79e6a3ab] Adapt v4.3.0 [66dad0bd] AliasTables v1.1.3 [4c88cf16] Aqua v0.8.11 [4fba245c] ArrayInterface v7.18.0 [a963bdd2] AtomsBase v0.5.1 [6e4b80f9] BenchmarkTools v1.6.0 [d1d4a3ce] BitFlags v0.1.9 [69e1c6dd] CellListMap v0.9.8 [46823bd8] Chemfiles v0.10.42 [ae650224] ChunkSplitters v3.1.2 [944b1d66] CodecZlib v0.7.8 [35d6a980] ColorSchemes v3.29.0 [3da002f7] ColorTypes v0.12.1 [c3611d14] ColorVectorSpace v0.11.0 [5ae59095] Colors v0.13.0 [bbf7d656] CommonSubexpressions v0.3.1 [34da2185] Compat v4.16.0 [f0e56b4a] ConcurrentUtilities v2.5.0 [187b0558] ConstructionBase v1.5.8 [d38c429a] Contour v0.6.3 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 [8bb1440f] DelimitedFiles v1.9.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.6.50 [31c24e10] Distributions v0.25.118 [ffbed154] DocStringExtensions v0.9.4 [e30172f5] Documenter v1.10.1 [fde71243] EasyFit v0.6.9 [460bff9d] ExceptionUnwrapping v0.1.11 [c87230d0] FFMPEG v0.4.2 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 [53c48c17] FixedPointNumbers v0.8.5 [1fa38f19] Format v1.3.7 [f6369f11] ForwardDiff v1.0.1 [28b8d3ca] GR v0.73.13 [d7ba0133] Git v1.3.1 [42e2da0e] Grisu v1.0.2 [cd3eb016] HTTP v1.10.15 [34004b35] HypergeometricFunctions v0.3.28 [b5f81e59] IOCapture v0.2.5 [842dd82b] InlineStrings v1.4.3 [92d709cd] IrrationalConstants v0.2.4 [1019f520] JLFzf v0.1.10 [692b3bcd] JLLWrappers v1.7.0 [682c06a0] JSON v0.21.4 [b964fa9f] LaTeXStrings v1.4.0 [23fbe1c1] Latexify v0.16.7 [0e77f7df] LazilyInitializedFields v1.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.1.0 [2fda8390] LsqFit v0.15.1 [1914dd2f] MacroTools v0.5.15 [d0879d2d] MarkdownAST v0.1.2 [739be429] MbedTLS v1.1.9 [442fdcdd] Measures v0.3.2 [e1d29d7a] Missings v1.2.0 [054db54f] MolSimToolkit v1.27.0 [aea21201] MolSimToolkitShared v1.1.3 [d41bc354] NLSolversBase v7.9.1 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.16.0 [4d8831e6] OpenSSL v1.4.3 [bac558e1] OrderedCollections v1.8.0 [e29189f1] PDBTools v2.8.0 [90014a1f] PDMats v0.11.33 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.1 [7b2266bf] PeriodicTable v1.2.1 [ccf2f8ad] PlotThemes v3.3.0 [995b91a9] PlotUtils v1.4.3 [91a5bcdd] Plots v1.40.11 ⌅ [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 [92933f4c] ProgressMeter v1.10.4 [c298f58b] ProteinSecondaryStructures v2.0.3 [43287f4e] PtrArrays v1.3.0 [1fd47b50] QuadGK v2.11.2 [94ee1d12] Quaternions v0.7.6 [c1ae055f] RealDot v0.1.0 [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 [79098fc4] Rmath v0.8.0 [6038ab10] Rotations v1.7.1 [6c6a2e73] Scratch v1.2.1 [efcf1570] Setfield v1.1.2 [aed2ae9c] ShowMethodTesting v1.2.0 [992d4aef] Showoff v1.0.3 [777ac1f9] SimpleBufferStream v1.2.0 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.0 [860ef19b] StableRNGs v1.0.2 [90137ffa] StaticArrays v1.9.13 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.0 [2913bbd2] StatsBase v0.34.4 [4c63d2b9] StatsFuns v1.4.0 [62fd8b95] TensorCore v0.1.1 [f8b46487] TestItemRunner v1.1.0 [1c621080] TestItems v1.0.0 [3bb67fe8] TranscodingStreams v0.11.3 [5c2747f8] URIs v1.5.2 [3a884ed6] UnPack v1.0.2 [1cfade01] UnicodeFun v0.4.1 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [45397f5d] UnitfulLatexify v1.6.4 [41fe7b60] Unzip v0.2.0 [6e34b625] Bzip2_jll v1.0.9+0 [83423d85] Cairo_jll v1.18.4+0 [78a364fa] Chemfiles_jll v0.10.4+0 [74334e00] DSSP_jll v4.4.0+1 [ee1fde0b] Dbus_jll v1.16.2+0 [2702e6a9] EpollShim_jll v0.0.20230411+1 [2e619515] Expat_jll v2.6.5+0 ⌅ [b22a6f82] FFMPEG_jll v4.4.4+1 [a3f928ae] Fontconfig_jll v2.16.0+0 [d7e528f0] FreeType2_jll v2.13.4+0 [559328eb] FriBidi_jll v1.0.17+0 [0656b61e] GLFW_jll v3.4.0+2 [d2c73de3] GR_jll v0.73.13+0 [78b55507] Gettext_jll v0.21.0+0 [f8c6e375] Git_jll v2.49.0+0 ⌃ [7746bdde] Glib_jll v2.82.4+0 [3b182d85] Graphite2_jll v1.3.15+0 [2e76f6c2] HarfBuzz_jll v8.5.0+0 [aacddb02] JpegTurbo_jll v3.1.1+0 [c1c5ebd0] LAME_jll v3.100.2+0 [88015f11] LERC_jll v4.0.1+0 [1d63c593] LLVMOpenMP_jll v18.1.7+0 [dd4b983a] LZO_jll v2.10.3+0 ⌅ [e9f186c6] Libffi_jll v3.2.2+2 [d4300ac3] Libgcrypt_jll v1.11.1+0 [7e76a0d4] Libglvnd_jll v1.7.0+0 [7add5ba3] Libgpg_error_jll v1.51.1+0 [94ce4f54] Libiconv_jll v1.18.0+0 [4b2f31a3] Libmount_jll v2.41.0+0 [89763e89] Libtiff_jll v4.7.1+0 [38a345b3] Libuuid_jll v2.41.0+0 [d8780812] MDLovoFit_jll v20.1.1+0 [e7412a2a] Ogg_jll v1.3.5+1 [458c3c95] OpenSSL_jll v3.0.16+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [91d4177d] Opus_jll v1.3.3+0 [36c8627f] Pango_jll v1.56.1+0 [30392449] Pixman_jll v0.44.2+0 ⌅ [c0090381] Qt6Base_jll v6.7.1+1 ⌅ [629bc702] Qt6Declarative_jll v6.7.1+2 ⌅ [ce943373] Qt6ShaderTools_jll v6.7.1+1 ⌃ [e99dba38] Qt6Wayland_jll v6.7.1+1 [f50d1b31] Rmath_jll v0.5.1+0 [850473c1] STRIDE_jll v1.0.0+0 [a44049a8] Vulkan_Loader_jll v1.3.243+0 ⌃ [a2964d1f] Wayland_jll v1.21.0+2 [2381bf8a] Wayland_protocols_jll v1.36.0+0 [02c8fc9c] XML2_jll v2.13.6+1 [aed1982a] XSLT_jll v1.1.43+0 [ffd25f8a] XZ_jll v5.8.1+0 [f67eecfb] Xorg_libICE_jll v1.1.2+0 [c834827a] Xorg_libSM_jll v1.2.4+0 [4f6342f7] Xorg_libX11_jll v1.8.6+3 [0c0b7dd1] Xorg_libXau_jll v1.0.12+0 [935fb764] Xorg_libXcursor_jll v1.2.3+0 [a3789734] Xorg_libXdmcp_jll v1.1.5+0 [1082639a] Xorg_libXext_jll v1.3.6+3 [d091e8ba] Xorg_libXfixes_jll v6.0.0+0 [a51aa0fd] Xorg_libXi_jll v1.8.2+0 [d1454406] Xorg_libXinerama_jll v1.1.5+0 [ec84b674] Xorg_libXrandr_jll v1.5.4+0 [ea2f1a96] Xorg_libXrender_jll v0.9.11+1 [14d82f49] Xorg_libpthread_stubs_jll v0.1.2+0 [c7cfdc94] Xorg_libxcb_jll v1.17.0+3 [cc61e674] Xorg_libxkbfile_jll v1.1.2+1 [e920d4aa] Xorg_xcb_util_cursor_jll v0.1.4+0 [12413925] Xorg_xcb_util_image_jll v0.4.0+1 [2def613f] Xorg_xcb_util_jll v0.4.0+1 [975044d2] Xorg_xcb_util_keysyms_jll v0.4.0+1 [0d47668e] Xorg_xcb_util_renderutil_jll v0.3.9+1 [c22f9ab0] Xorg_xcb_util_wm_jll v0.4.1+1 [35661453] Xorg_xkbcomp_jll v1.4.6+1 [33bec58e] Xorg_xkeyboard_config_jll v2.39.0+0 [c5fb5394] Xorg_xtrans_jll v1.6.0+0 [3161d3a3] Zstd_jll v1.5.7+1 [35ca27e7] eudev_jll v3.2.9+0 [214eeab7] fzf_jll v0.56.3+0 [1a1c6b14] gperf_jll v3.1.1+1 [a4ae2306] libaom_jll v3.11.0+0 [0ac62f75] libass_jll v0.15.2+0 [1183f4f0] libdecor_jll v0.2.2+0 [2db6ffa8] libevdev_jll v1.11.0+0 [f638f0a6] libfdk_aac_jll v2.0.3+0 [36db933b] libinput_jll v1.18.0+0 [b53b4c65] libpng_jll v1.6.47+0 [f27f6e37] libvorbis_jll v1.3.7+2 [009596ad] mtdev_jll v1.1.6+0 ⌅ [1270edf5] x264_jll v2021.5.5+0 ⌅ [dfaa095f] x265_jll v3.5.0+0 [d8fb68d0] xkbcommon_jll v1.4.1+2 [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 v1.6.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.11.0 [de0858da] Printf v1.11.0 [9abbd945] Profile v1.11.0 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.11.0 [f489334b] StyledStrings v1.11.0 [4607b0f0] SuiteSparse [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.7.2+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+0 [14a3606d] MozillaCACerts_jll v2023.12.12 [4536629a] OpenBLAS_jll v0.3.27+1 [05823500] OpenLibm_jll v0.8.5+0 [efcefdf7] PCRE2_jll v10.42.0+1 [bea87d4a] SuiteSparse_jll v7.7.0+0 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.59.0+0 [3f19e933] p7zip_jll v17.4.0+2 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Precompiling DistributionsTestExt... 4430.4 ms ✓ Distributions → DistributionsTestExt 1 dependency successfully precompiled in 7 seconds. 48 already precompiled. Precompiling SpecialFunctionsExt... 1721.3 ms ✓ ColorVectorSpace → SpecialFunctionsExt 1 dependency successfully precompiled in 2 seconds. 20 already precompiled. Precompiling Plotting... 5256.0 ms ✓ Latexify 4134.4 ms ✓ UnitfulLatexify 1623.8 ms ✓ Latexify → SparseArraysExt 16512.2 ms ✓ Plots → UnitfulExt 14715.3 ms ✓ PDBTools → Plotting 5 dependencies successfully precompiled in 46 seconds. 255 already precompiled. ┌ 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: mdlovofit() is deprecated, use the non-do-block form │ caller = ip:0x0 └ @ Core :-1 ┌ 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 ┌ Warning: Assignment to `uc` in soft scope is ambiguous because a global variable by the same name exists: `uc` will be treated as a new local. Disambiguate by using `local uc` to suppress this warning or `global uc` to assign to the existing global variable. └ @ ~/.julia/packages/MolSimToolkit/FDLcU/src/MolecularMinimumDistances/SelfPairs.jl:127 ┌ 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 ┌ Warning: Assignment to `uc` in soft scope is ambiguous because a global variable by the same name exists: `uc` will be treated as a new local. Disambiguate by using `local uc` to suppress this warning or `global uc` to assign to the existing global variable. └ @ ~/.julia/packages/MolSimToolkit/FDLcU/src/MolecularMinimumDistances/AllPairs.jl:161 ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:02:57 ============================================================= 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 606 milliseconds. 2: B in node node2 finished successfully after 757 milliseconds. > 1 nodes released. Keeping nodes: node2 ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:02:58 Total running time: 1 second, 26 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:02:59 ============================================================= 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 104 milliseconds. > 1 nodes released. Keeping nodes: node2, node3 2: B in node node2 finished successfully after 203 milliseconds. > 1 nodes released. Keeping nodes: node3 3: ERR in node node3 finished with errors after 303 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 1 ============================================================= End Coaraci managed submissions: 2025-04-08 18:02:59 Total running time: 317 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:02:59 ============================================================= 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 103 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: 2025-04-08 18:02:59 Total running time: 211 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:00 ============================================================= 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 203 milliseconds. 2: B in node node1 finished successfully after 203 milliseconds. 3: C in node node1 finished successfully after 203 milliseconds. 4: D in node node2 finished successfully after 203 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:03:00 Total running time: 205 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:00 ============================================================= 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: 2025-04-08 18:03:00 Total running time: empty period ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:00 ============================================================= 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) 3: C in node node3 finished successfully after 102 milliseconds. 6: running F in node node3 (1 in this node) 5: E in node node5 finished successfully after 203 milliseconds. 7: running G in node node5 (1 in this node) 1: A in node node1 finished successfully after 304 milliseconds. 2: B in node node2 finished successfully after 304 milliseconds. 4: D in node node4 finished successfully after 305 milliseconds. 6: F in node node3 finished successfully after 305 milliseconds. 8: running H in node node1 (1 in this node) 9: running I in node node2 (1 in this node) 10: running J in node node3 (1 in this node) 11: running K in node node4 (1 in this node) 7: G in node node5 finished successfully after 404 milliseconds. 12: running L in node node5 (1 in this node) 8: H in node node1 finished successfully after 406 milliseconds. 9: I in node node2 finished successfully after 406 milliseconds. 13: running M in node node1 (1 in this node) 14: running N in node node2 (1 in this node) 10: J in node node3 finished successfully after 506 milliseconds. 15: running O in node node3 (1 in this node) 14: N in node node2 finished successfully after 508 milliseconds. 16: running P in node node2 (1 in this node) 11: K in node node4 finished successfully after 607 milliseconds. 13: M in node node1 finished successfully after 608 milliseconds. 17: running Q in node node4 (1 in this node) 18: running R in node node1 (1 in this node) 12: L in node node5 finished successfully after 708 milliseconds. 19: running S in node node5 (1 in this node) 18: R in node node1 finished successfully after 709 milliseconds. 16: P in node node2 finished successfully after 710 milliseconds. 20: running T in node node1 (1 in this node) 21: running U in node node2 (1 in this node) 15: O in node node3 finished successfully after 808 milliseconds. 22: running V in node node3 (1 in this node) 21: U in node node2 finished successfully after 811 milliseconds. 23: running W in node node2 (1 in this node) 19: S in node node5 finished successfully after 909 milliseconds. 17: Q in node node4 finished successfully after 909 milliseconds. 24: running X in node node5 (1 in this node) 25: running Y in node node4 (1 in this node) 20: T in node node1 finished successfully after 911 milliseconds. 26: running Z in node node1 (1 in this node) 22: V in node node3 finished successfully after 1 second, 10 milliseconds. 25: Y in node node4 finished successfully after 1 second, 10 milliseconds. 23: W in node node2 finished successfully after 1 second, 13 milliseconds. > 2 nodes released. Keeping nodes: node2, node5, node1 > 1 nodes released. Keeping nodes: node5, node1 24: X in node node5 finished successfully after 1 second, 112 milliseconds. 26: Z in node node1 finished successfully after 1 second, 112 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:03:01 Total running time: 1 second, 116 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:01 ============================================================= 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) 3: C in node node1 finished successfully after 103 milliseconds. 8: H in node node3 finished successfully after 104 milliseconds. 9: I in node node3 finished successfully after 104 milliseconds. 14: N in node node5 finished successfully after 104 milliseconds. 16: running P in node node1 (3 in this node) 17: running Q in node node3 (2 in this node) 18: running R in node node3 (3 in this node) 19: running S in node node5 (3 in this node) 5: E in node node2 finished successfully after 204 milliseconds. 6: F in node node2 finished successfully after 204 milliseconds. 7: G in node node3 finished successfully after 204 milliseconds. 10: J in node node4 finished successfully after 204 milliseconds. 13: M in node node5 finished successfully after 204 milliseconds. 18: R in node node3 finished successfully after 204 milliseconds. 20: running T in node node2 (3 in this node) 21: running U in node node2 (3 in this node) 22: running V in node node3 (2 in this node) 23: running W in node node3 (3 in this node) 24: running X in node node4 (3 in this node) 25: running Y in node node5 (3 in this node) 1: A in node node1 finished successfully after 304 milliseconds. 2: B in node node1 finished successfully after 305 milliseconds. 4: D in node node2 finished successfully after 305 milliseconds. 11: K in node node4 finished successfully after 305 milliseconds. 12: L in node node4 finished successfully after 305 milliseconds. 15: O in node node5 finished successfully after 306 milliseconds. 16: P in node node1 finished successfully after 306 milliseconds. 19: S in node node5 finished successfully after 306 milliseconds. 21: U in node node2 finished successfully after 306 milliseconds. 25: Y in node node5 finished successfully after 306 milliseconds. 26: running Z in node node1 (3 in this node) > 1 nodes released. Keeping nodes: node1, node2, node3, node4 17: Q in node node3 finished successfully after 407 milliseconds. 20: T in node node2 finished successfully after 407 milliseconds. 22: V in node node3 finished successfully after 407 milliseconds. 23: W in node node3 finished successfully after 407 milliseconds. 24: X in node node4 finished successfully after 407 milliseconds. > 3 nodes released. Keeping nodes: node1 26: Z in node node1 finished successfully after 508 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:03:02 Total running time: 512 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:02 ============================================================= 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) 1: I in node node1 finished successfully after 102 milliseconds. 6: N in node node2 finished successfully after 103 milliseconds. 10: R in node node4 finished successfully after 103 milliseconds. 13: U in node node5 finished successfully after 103 milliseconds. 16: running X in node node1 (3 in this node) 17: running Y in node node2 (3 in this node) 18: running Z in node node4 (3 in this node) 2: J in node node1 finished successfully after 202 milliseconds. 5: M in node node2 finished successfully after 202 milliseconds. 8: P in node node3 finished successfully after 203 milliseconds. 11: S in node node4 finished successfully after 203 milliseconds. 12: T in node node4 finished successfully after 203 milliseconds. 14: V in node node5 finished successfully after 203 milliseconds. 15: W in node node5 finished successfully after 203 milliseconds. 17: Y in node node2 finished successfully after 204 milliseconds. > 1 nodes released. Keeping nodes: node1, node2, node3, node4 3: K in node node1 finished successfully after 303 milliseconds. 4: L in node node2 finished successfully after 304 milliseconds. 7: O in node node3 finished successfully after 304 milliseconds. 9: Q in node node3 finished successfully after 304 milliseconds. 16: X in node node1 finished successfully after 304 milliseconds. 18: Z in node node4 finished successfully after 306 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:03:02 Total running time: 310 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.27.0 Starting Coaraci managed submissions: 2025-04-08 18:03:04 ============================================================= 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 362 milliseconds. 2: B in node node1 finished successfully after 362 milliseconds. 3: C in node node1 finished successfully after 362 milliseconds. 4: D in node node2 finished successfully after 362 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-04-08 18:03:05 Total running time: 364 milliseconds ============================================================= ┌ Warning: Assignment to `uc` in soft scope is ambiguous because a global variable by the same name exists: `uc` will be treated as a new local. Disambiguate by using `local uc` to suppress this warning or `global uc` to assign to the existing global variable. └ @ ~/.julia/packages/MolSimToolkit/FDLcU/src/MolecularMinimumDistances/CrossPairs.jl:133 ┌ Warning: │ │ `output_name` was not provided. Default names will be used. │ └ @ MolSimToolkit ┌ 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 = 55.412784515862604 ┌ 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 = 1.7186586768348233e6 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 = 0.9981083100229358 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 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 = 55.40324579069481 mol/L = 0.03335275396599827 molecules/ų Final volume fraction = 0.0 Final molar fraction = 0.0 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.488667939471432 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032204047275 volume fraction = 0.7188817400010237 mass fraction = 0.008120178099561802 molecules/ų Box volume = 1.677100110841e6 ų Solution volume = 1.6663141216144317e6 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 = 0.8644302071927383 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 g/mol Number of cossolvent (ethanol.pdb) molecules = 13531 Number of solvent (water.pdb) molecules = 13531 Final cossolvent concentration = 13.488899778554119 mol/L = 0.008120317666689579 molecules/ų Final solvent concentration = 13.488899778554119 mol/L = 0.008120317666689579 molecules/ų Final volume fraction = 0.7635032204047275 Final molar fraction = 0.5 Cubic box requested: true ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.488667939471432 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032204047275 volume fraction = 0.7188817400010237 mass fraction = 0.008120178099561802 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413112905364318e6 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 = 0.8644437567994102 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 g/mol Number of cossolvent (ethanol.pdb) molecules = 10080 Number of solvent (water.pdb) molecules = 10080 Final cossolvent concentration = 13.48911121180219 mol/L = 0.008120444949504918 molecules/ų Final solvent concentration = 13.48911121180219 mol/L = 0.008120444949504918 molecules/ų Final volume fraction = 0.7635032204047275 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.488667939471432 mol/L (of cossolvent) = 0.5006337646843319 molar fraction = 0.7639606603864925 volume fraction = 0.7193937678954193 mass fraction = 0.008120178099561802 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413036081499623e6 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 = 0.8638222890402698 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 g/mol Number of cossolvent (ethanol.pdb) molecules = 10080 Number of solvent (water.pdb) molecules = 10054 Final cossolvent concentration = 13.489194695459839 mol/L = 0.008120495206666823 molecules/ų Final solvent concentration = 13.454401137713612 mol/L = 0.008099549484903594 molecules/ų Final volume fraction = 0.7639692504596414 Final molar fraction = 0.5006456739843052 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.481291450233174 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032204047275 volume fraction = 0.7188817400010237 mass fraction = 0.00811573745304037 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413053888219155e6 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 = 0.8639333144455072 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 g/mol Number of cossolvent (ethanol.pdb) molecules = 10074 Number of solvent (water.pdb) molecules = 10074 Final cossolvent concentration = 13.481146073960833 mol/L = 0.008115649936524421 molecules/ų Final solvent concentration = 13.481146073960833 mol/L = 0.008115649936524421 molecules/ų Final volume fraction = 0.7635032204047275 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 13.48254058058341 mol/L (of cossolvent) = 0.5 molar fraction = 0.7635032204047276 volume fraction = 0.7188817400010237 mass fraction = 0.008116489429511214 molecules/ų Box volume = 1.252097279763e6 ų Solution volume = 1.2413063886689716e6 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 = 0.8640183772126517 g/mL Solute molar mass = 5612.791939999981 g/mol Cossolvent molar mass = 46.06922 g/mol Solvent molar mass = 18.01534 g/mol Number of cossolvent (ethanol.pdb) molecules = 10075 Number of solvent (water.pdb) molecules = 10075 Final cossolvent concentration = 13.482473425933666 mol/L = 0.008116449002412067 molecules/ų Final solvent concentration = 13.482473425933666 mol/L = 0.008116449002412067 molecules/ų Final volume fraction = 0.7635032204047275 Final molar fraction = 0.5 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 55.508250191225926 mol/L (of solvent ) = 0.03341596661511801 molecules/ų = 1.0 g/mL Box volume = 1.252097279763e6 ų Solution volume = 1.2427737051118372e6 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 = 5612.791939999981 g/mol Solvent molar mass = 18.01534 g/mol Number of solvent (water.pdb) molecules = 41528 Cubic box requested: false ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================================================================================== Summary: ================================================================== Target concentration = 55.508250191225926 mol/L (of solvent ) = 0.03341596661511801 molecules/ų = 1.0 g/mL Box volume = 1.677100110841e6 ų Solution volume = 1.6677765361898371e6 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 = 5612.791939999981 g/mol Solvent molar mass = 18.01534 g/mol Number of solvent (water.pdb) molecules = 55730 Cubic box requested: true ================================================================== Wrote file: /tmp/jl_fiRIhmXsXQ ==================================================================Test Summary: | Pass Total Time Package | 377 377 7m43.9s Testing MolSimToolkit tests passed Testing completed after 518.46s PkgEval succeeded after 889.43s