Package evaluation of MolSimToolkit on Julia 1.13.0-DEV.955 (13f6b3b5c0*) started at 2025-08-03T22:28:39.630 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 10.8s ################################################################################ # Installation # Installing MolSimToolkit... Resolving package versions... Installed Rmath_jll ────────────────── v0.5.1+0 Installed DiffResults ──────────────── v1.1.0 Installed MacroTools ───────────────── v0.5.16 Installed ForwardDiff ──────────────── v1.0.1 Installed FillArrays ───────────────── v1.13.0 Installed DataStructures ───────────── v0.18.22 Installed AtomsBase ────────────────── v0.5.1 Installed DelimitedFiles ───────────── v1.9.1 Installed InlineStrings ────────────── v1.4.4 Installed ConstructionBase ─────────── v1.6.0 Installed Adapt ────────────────────── v4.3.0 Installed HypergeometricFunctions ──── v0.3.28 Installed CellListMap ──────────────── v0.9.10 Installed PeriodicTable ────────────── v1.2.1 Installed AliasTables ──────────────── v1.1.3 Installed Compat ───────────────────── v4.18.0 Installed OrderedCollections ───────── v1.8.1 Installed ChunkSplitters ───────────── v3.1.2 Installed ArrayInterface ───────────── v7.19.0 Installed StatsBase ────────────────── v0.34.5 Installed DataAPI ──────────────────── v1.16.0 Installed Statistics ───────────────── v1.11.1 Installed OffsetArrays ─────────────── v1.17.0 Installed StatsAPI ─────────────────── v1.7.1 Installed LsqFit ───────────────────── v0.15.1 Installed PrecompileTools ──────────── v1.3.2 Installed CommonSubexpressions ─────── v0.3.1 Installed ProgressMeter ────────────── v1.10.4 Installed StaticArraysCore ─────────── v1.4.3 Installed IrrationalConstants ──────── v0.2.4 Installed QuadGK ───────────────────── v2.11.2 Installed NaNMath ──────────────────── v1.1.3 Installed StaticArrays ─────────────── v1.9.14 Installed UnitfulAtomic ────────────── v1.0.0 Installed OpenSpecFun_jll ──────────── v0.5.6+0 Installed Requires ─────────────────── v1.3.1 Installed Chemfiles ────────────────── v0.10.42 Installed STRIDE_jll ───────────────── v1.0.0+0 Installed LogExpFunctions ──────────── v0.3.29 Installed Rmath ────────────────────── v0.8.0 Installed DiffRules ────────────────── v1.15.1 Installed FiniteDiff ───────────────── v2.27.0 Installed Distributions ────────────── v0.25.120 Installed Parameters ───────────────── v0.12.3 Installed PtrArrays ────────────────── v1.3.0 Installed StatsFuns ────────────────── v1.5.0 Installed NLSolversBase ────────────── v7.10.0 Installed Unitful ──────────────────── v1.24.0 Installed MolSimToolkitShared ──────── v1.1.3 Installed Reexport ─────────────────── v1.2.2 Installed Missings ─────────────────── v1.2.0 Installed SpecialFunctions ─────────── v2.5.1 Installed Setfield ─────────────────── v1.1.2 Installed Preferences ──────────────── v1.4.3 Installed JLLWrappers ──────────────── v1.7.1 Installed TestItems ────────────────── v1.0.0 Installed DSSP_jll ─────────────────── v4.4.0+1 Installed LaTeXStrings ─────────────── v1.4.0 Installed SortingAlgorithms ────────── v1.2.1 Installed MDLovoFit_jll ────────────── v20.1.1+0 Installed PDMats ───────────────────── v0.11.35 Installed Format ───────────────────── v1.3.7 Installed PDBTools ─────────────────── v3.2.0 Installed UnPack ───────────────────── v1.0.2 Installed ADTypes ──────────────────── v1.16.0 Installed Chemfiles_jll ────────────── v0.10.4+0 Installed DocStringExtensions ──────── v0.9.5 Installed EasyFit ──────────────────── v0.6.10 Installed DifferentiationInterface ─── v0.7.4 Installed MolSimToolkit ────────────── v1.29.1 Installed ProteinSecondaryStructures ─ v2.0.3 Installing 6 artifacts Installed artifact Rmath 121.9 KiB Installed artifact OpenSpecFun 194.9 KiB Installed artifact MDLovoFit 28.1 KiB Installed artifact STRIDE 353.3 KiB Installed artifact Chemfiles 1.6 MiB Installed artifact DSSP 3.8 MiB Updating `~/.julia/environments/v1.13/Project.toml` [054db54f] + MolSimToolkit v1.29.1 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.16.0 [79e6a3ab] + Adapt v4.3.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.19.0 [a963bdd2] + AtomsBase v0.5.1 [69e1c6dd] + CellListMap v0.9.10 [46823bd8] + Chemfiles v0.10.42 [ae650224] + ChunkSplitters v3.1.2 [bbf7d656] + CommonSubexpressions v0.3.1 [34da2185] + Compat v4.18.0 [187b0558] + ConstructionBase v1.6.0 [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 v0.7.4 [31c24e10] + Distributions v0.25.120 [ffbed154] + DocStringExtensions v0.9.5 [fde71243] + EasyFit v0.6.10 [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 v1.4.4 [92d709cd] + IrrationalConstants v0.2.4 [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 v1.29.1 [aea21201] + MolSimToolkitShared v1.1.3 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [bac558e1] + OrderedCollections v1.8.1 [e29189f1] + PDBTools v3.2.0 [90014a1f] + PDMats v0.11.35 [d96e819e] + Parameters v0.12.3 [7b2266bf] + PeriodicTable v1.2.1 [aea7be01] + PrecompileTools v1.3.2 [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 v2.5.1 [90137ffa] + StaticArrays v1.9.14 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.5 [4c63d2b9] + StatsFuns v1.5.0 [1c621080] + TestItems v1.0.0 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.24.0 [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 v1.12.0 [b27032c2] + LibCURL v0.6.4 [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 v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [f489334b] + StyledStrings v1.11.0 [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 v8.15.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.7.15 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.5+0 [458c3c95] + OpenSSL_jll v3.5.1+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.13.1+0 [8e850ede] + nghttp2_jll v1.65.0+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 9.82s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... 4395.7 ms ✓ TestEnv 1 dependency successfully precompiled in 5 seconds. 26 already precompiled. Precompiling package dependencies... Precompilation completed after 891.78s ################################################################################ # Testing # Testing MolSimToolkit Status `/tmp/jl_cT8gVZ/Project.toml` [4c88cf16] Aqua v0.8.13 [6e4b80f9] BenchmarkTools v1.6.0 [69e1c6dd] CellListMap v0.9.10 [46823bd8] Chemfiles v0.10.42 [ae650224] ChunkSplitters v3.1.2 [8bb1440f] DelimitedFiles v1.9.1 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.14.1 [fde71243] EasyFit v0.6.10 [b964fa9f] LaTeXStrings v1.4.0 [054db54f] MolSimToolkit v1.29.1 [aea21201] MolSimToolkitShared v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [e29189f1] PDBTools v3.2.0 [91a5bcdd] Plots v1.40.17 [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 v1.9.14 [10745b16] Statistics v1.11.1 [2913bbd2] StatsBase v0.34.5 [f8b46487] TestItemRunner v1.1.0 [1c621080] TestItems v1.0.0 [d8780812] MDLovoFit_jll v20.1.1+0 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_cT8gVZ/Manifest.toml` [47edcb42] ADTypes v1.16.0 [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [79e6a3ab] Adapt v4.3.0 [66dad0bd] AliasTables v1.1.3 [4c88cf16] Aqua v0.8.13 [4fba245c] ArrayInterface v7.19.0 [a963bdd2] AtomsBase v0.5.1 [6e4b80f9] BenchmarkTools v1.6.0 [d1d4a3ce] BitFlags v0.1.9 [69e1c6dd] CellListMap v0.9.10 [46823bd8] Chemfiles v0.10.42 [ae650224] ChunkSplitters v3.1.2 [944b1d66] CodecZlib v0.7.8 [35d6a980] ColorSchemes v3.30.0 [3da002f7] ColorTypes v0.12.1 [c3611d14] ColorVectorSpace v0.11.0 [5ae59095] Colors v0.13.1 [bbf7d656] CommonSubexpressions v0.3.1 [34da2185] Compat v4.18.0 [f0e56b4a] ConcurrentUtilities v2.5.0 [187b0558] ConstructionBase v1.6.0 [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 v0.7.4 [31c24e10] Distributions v0.25.120 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.14.1 [fde71243] EasyFit v0.6.10 [460bff9d] ExceptionUnwrapping v0.1.11 [c87230d0] FFMPEG v0.4.4 [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 v0.73.17 [d7ba0133] Git v1.4.0 [42e2da0e] Grisu v1.0.2 [cd3eb016] HTTP v1.10.17 [34004b35] HypergeometricFunctions v0.3.28 [b5f81e59] IOCapture v0.2.5 [842dd82b] InlineStrings v1.4.4 [92d709cd] IrrationalConstants v0.2.4 [1019f520] JLFzf v0.1.11 [692b3bcd] JLLWrappers v1.7.1 [682c06a0] JSON v0.21.4 [b964fa9f] LaTeXStrings v1.4.0 [23fbe1c1] Latexify v0.16.8 [0e77f7df] LazilyInitializedFields v1.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.1.0 [2fda8390] LsqFit v0.15.1 [1914dd2f] MacroTools v0.5.16 [d0879d2d] MarkdownAST v0.1.2 [739be429] MbedTLS v1.1.9 [442fdcdd] Measures v0.3.2 [e1d29d7a] Missings v1.2.0 [054db54f] MolSimToolkit v1.29.1 [aea21201] MolSimToolkitShared v1.1.3 [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [4d8831e6] OpenSSL v1.5.0 [bac558e1] OrderedCollections v1.8.1 [e29189f1] PDBTools v3.2.0 [90014a1f] PDMats v0.11.35 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [ccf2f8ad] PlotThemes v3.3.0 [995b91a9] PlotUtils v1.4.3 [91a5bcdd] Plots v1.40.17 [aea7be01] PrecompileTools v1.3.2 [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 v1.3.0 [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 v2.5.1 [860ef19b] StableRNGs v1.0.3 [90137ffa] StaticArrays v1.9.14 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.5 [4c63d2b9] StatsFuns v1.5.0 [62fd8b95] TensorCore v0.1.1 [f8b46487] TestItemRunner v1.1.0 [1c621080] TestItems v1.0.0 [3bb67fe8] TranscodingStreams v0.11.3 [5c2747f8] URIs v1.6.1 [3a884ed6] UnPack v1.0.2 [1cfade01] UnicodeFun v0.4.1 [1986cc42] Unitful v1.24.0 [a7773ee8] UnitfulAtomic v1.0.0 [45397f5d] UnitfulLatexify v1.7.0 [41fe7b60] Unzip v0.2.0 [6e34b625] Bzip2_jll v1.0.9+0 [83423d85] Cairo_jll v1.18.5+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 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[76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [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 v1.13.0 [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 v1.3.0+1 [deac9b47] LibCURL_jll v8.15.0+0 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.7.15 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.5+0 [458c3c95] OpenSSL_jll v3.5.1+0 [efcefdf7] PCRE2_jll v10.45.0+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 v5.13.1+0 [8e850ede] nghttp2_jll v1.65.0+0 [3f19e933] p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:27 ============================================================= 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: 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 574 milliseconds. 2: B in node node2 finished successfully after 882 milliseconds. > 1 nodes released. Keeping nodes: node2 ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:28 Total running time: 934 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:28 ============================================================= 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: 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 102 milliseconds. > 1 nodes released. Keeping nodes: node2, node3 2: B in node node2 finished successfully after 202 milliseconds. > 1 nodes released. Keeping nodes: node3 3: ERR in node node3 finished with errors after 302 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 1 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:29 Total running time: 309 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:29 ============================================================= 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 101 milliseconds. 2: B in node node1 finished successfully after 202 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 2 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:29 Total running time: 206 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:29 ============================================================= 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: 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: 2025-08-03 22:49:29 Total running time: 205 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:29 ============================================================= 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: 2025-08-03 22:49:29 Total running time: 1 millisecond ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:30 ============================================================= 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) 2: B in node node2 finished successfully after 102 milliseconds. 6: running F in node node2 (1 in this node) 1: A in node node1 finished successfully after 202 milliseconds. 3: C in node node3 finished successfully after 202 milliseconds. 4: D in node node4 finished successfully after 203 milliseconds. 5: E in node node5 finished successfully after 203 milliseconds. 7: running G in node node1 (1 in this node) 8: running H in node node3 (1 in this node) 9: running I in node node4 (1 in this node) 10: running J in node node5 (1 in this node) 6: F in node node2 finished successfully after 204 milliseconds. 11: running K in node node2 (1 in this node) 8: H in node node3 finished successfully after 304 milliseconds. 10: J in node node5 finished successfully after 304 milliseconds. 12: running L in node node3 (1 in this node) 13: running M in node node5 (1 in this node) 11: K in node node2 finished successfully after 306 milliseconds. 14: running N in node node2 (1 in this node) 12: L in node node3 finished successfully after 407 milliseconds. 14: N in node node2 finished successfully after 407 milliseconds. 13: M in node node5 finished successfully after 407 milliseconds. 15: running O in node node3 (1 in this node) 16: running P in node node2 (1 in this node) 17: running Q in node node5 (1 in this node) 7: G in node node1 finished successfully after 505 milliseconds. 9: I in node node4 finished successfully after 505 milliseconds. 18: running R in node node1 (1 in this node) 19: running S in node node4 (1 in this node) 15: O in node node3 finished successfully after 509 milliseconds. 16: P in node node2 finished successfully after 509 milliseconds. 17: Q in node node5 finished successfully after 509 milliseconds. 20: running T in node node3 (1 in this node) 21: running U in node node2 (1 in this node) 22: running V in node node5 (1 in this node) 18: R in node node1 finished successfully after 607 milliseconds. 23: running W in node node1 (1 in this node) 23: W in node node1 finished successfully after 709 milliseconds. 24: running X in node node1 (1 in this node) 20: T in node node3 finished successfully after 711 milliseconds. 21: U in node node2 finished successfully after 711 milliseconds. 22: V in node node5 finished successfully after 711 milliseconds. 25: running Y in node node3 (1 in this node) 26: running Z in node node2 (1 in this node) > 1 nodes released. Keeping nodes: node4, node1, node3, node2 19: S in node node4 finished successfully after 808 milliseconds. 24: X in node node1 finished successfully after 811 milliseconds. 25: Y in node node3 finished successfully after 813 milliseconds. > 2 nodes released. Keeping nodes: node3, node2 26: Z in node node2 finished successfully after 813 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:31 Total running time: 865 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:31 ============================================================= 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) 2: B in node node1 finished successfully after 102 milliseconds. 6: F in node node2 finished successfully after 103 milliseconds. 8: H in node node3 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 103 milliseconds. 13: M in node node5 finished successfully after 103 milliseconds. 14: N in node node5 finished successfully after 103 milliseconds. 15: O in node node5 finished successfully after 104 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 node3 (3 in this node) 19: running S in node node4 (1 in this node) 20: running T in node node4 (2 in this node) 21: running U in node node4 (3 in this node) 22: running V in node node5 (1 in this node) 23: running W in node node5 (2 in this node) 24: running X in node node5 (3 in this node) 1: A in node node1 finished successfully after 203 milliseconds. 3: C in node node1 finished successfully after 204 milliseconds. 4: D in node node2 finished successfully after 204 milliseconds. 5: E in node node2 finished successfully after 204 milliseconds. 25: running Y in node node1 (3 in this node) 26: running Z in node node1 (3 in this node) 16: P in node node1 finished successfully after 205 milliseconds. 17: Q in node node2 finished successfully after 206 milliseconds. 18: R in node node3 finished successfully after 206 milliseconds. 23: W in node node5 finished successfully after 206 milliseconds. 24: X in node node5 finished successfully after 206 milliseconds. > 1 nodes released. Keeping nodes: node1, node3, node4, node5 7: G in node node3 finished successfully after 304 milliseconds. 20: T in node node4 finished successfully after 305 milliseconds. 21: U in node node4 finished successfully after 305 milliseconds. 22: V in node node5 finished successfully after 305 milliseconds. 25: Y in node node1 finished successfully after 305 milliseconds. 26: Z in node node1 finished successfully after 305 milliseconds. 9: I in node node3 finished successfully after 304 milliseconds. > 3 nodes released. Keeping nodes: node4 19: S in node node4 finished successfully after 406 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:31 Total running time: 408 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:31 ============================================================= 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 102 milliseconds. 3: K in node node1 finished successfully after 103 milliseconds. 4: L in node node2 finished successfully after 103 milliseconds. 5: M in node node2 finished successfully after 103 milliseconds. 6: N in node node2 finished successfully after 103 milliseconds. 7: O in node node3 finished successfully after 103 milliseconds. 8: P in node node3 finished successfully after 104 milliseconds. 9: Q in node node3 finished successfully after 104 milliseconds. 10: R in node node4 finished successfully after 104 milliseconds. 15: W in node node5 finished successfully after 104 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 (1 in this node) > 1 nodes released. Keeping nodes: node1, node4, node5, node2 12: T in node node4 finished successfully after 202 milliseconds. 13: U in node node5 finished successfully after 202 milliseconds. 14: V in node node5 finished successfully after 202 milliseconds. 16: X in node node1 finished successfully after 206 milliseconds. 17: Y in node node1 finished successfully after 206 milliseconds. > 1 nodes released. Keeping nodes: node1, node4, node2 18: Z in node node2 finished successfully after 206 milliseconds. > 1 nodes released. Keeping nodes: node1, node4 1: I in node node1 finished successfully after 303 milliseconds. 11: S in node node4 finished successfully after 304 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 26 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:32 Total running time: 309 milliseconds ============================================================= ============================================================= MolSimToolkit version: 1.29.1 Starting Coaraci managed submissions: 2025-08-03 22:49:33 ============================================================= 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 329 milliseconds. 2: B in node node1 finished successfully after 330 milliseconds. 3: C in node node1 finished successfully after 330 milliseconds. 4: D in node node2 finished successfully after 330 milliseconds. ------------------------------------------------------------- finished all tasks: - tasks finished successfully: 4 - tasks finished with errors: 0 ============================================================= End Coaraci managed submissions: 2025-08-03 22:49:34 Total running time: 334 milliseconds ============================================================= ┌ Warning: mdlovofit() is deprecated, use the non-do-block form │ caller = ip:0x0 └ @ Core :-1 ┌ Warning: │ │ `output_name` was not provided. Default names will be used. │ └ @ MolSimToolkit ┌ 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 Piracy: Error During Test at /home/pkgeval/.julia/packages/Aqua/1UuaV/src/Aqua.jl:103 Got exception outside of a @test FieldError: type Core.TypeName has no field `mt`, available fields: `name`, `module`, `singletonname`, `names`, `atomicfields`, `constfields`, `wrapper`, `Typeofwrapper`, `cache`, `linearcache`, `partial`, `hash`, `max_args`, `n_uninitialized`, `flags`, `cache_entry_count`, `max_methods`, `constprop_heuristic` Stacktrace: [1] getproperty(x::Core.TypeName, f::Symbol) @ Base ./Base_compiler.jl:57 [2] all_methods(mods::Module; skip_deprecated::Bool) @ Aqua.Piracy ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:55 [3] all_methods @ ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:21 [inlined] [4] #hunt#30 @ ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:194 [inlined] [5] hunt @ ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:193 [inlined] [6] test_piracies(m::Module; broken::Bool, kwargs::@Kwargs{}) @ Aqua ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:219 [7] test_piracies @ ~/.julia/packages/Aqua/1UuaV/src/piracies.jl:218 [inlined] [8] macro expansion @ ~/.julia/packages/Aqua/1UuaV/src/Aqua.jl:104 [inlined] [9] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1929 [inlined] [10] test_all(testtarget::Module; ambiguities::Bool, unbound_args::Bool, undefined_exports::Bool, project_extras::Bool, stale_deps::Bool, deps_compat::Bool, piracies::Bool, persistent_tasks::Bool, undocumented_names::Bool) @ Aqua ~/.julia/packages/Aqua/1UuaV/src/Aqua.jl:104 [11] kwcall(::@NamedTuple{ambiguities::Bool}, ::typeof(Aqua.test_all), testtarget::Module) @ Aqua ~/.julia/packages/Aqua/1UuaV/src/Aqua.jl:59 [12] top-level scope @ ~/.julia/packages/MolSimToolkit/Ye3go/test/runtests.jl:22 [13] eval(m::Module, e::Any) @ Core ./boot.jl:489 [14] include_string(mapexpr::typeof(identity), mod::Module, code::String, filename::String) @ Base ./loading.jl:2847 [15] include_string(m::Module, txt::String, fname::String) @ Base ./loading.jl:2857 [16] #run_testitem##6 @ ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:118 [inlined] [17] withpath(f::TestItemRunner.var"#run_testitem##6#run_testitem##7"{String, String, Module}, path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/vendored_code.jl:7 [18] #run_testitem##4 @ ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:117 [inlined] [19] cd(f::TestItemRunner.var"#run_testitem##4#run_testitem##5"{String, String, Module}, dir::String) @ Base.Filesystem ./file.jl:112 [20] run_testitem(filepath::String, use_default_usings::Bool, setups::Vector{Symbol}, package_name::String, original_code::String, line::Int64, column::Int64, test_setup_module_set::TestItemRunner.TestSetupModuleSet, testsetups::Dict{Symbol, Any}) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:116 [21] run_tests(path::String; filter::Nothing, verbose::Bool) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:221 [22] run_tests(path::String) @ TestItemRunner ~/.julia/packages/TestItemRunner/Q6zqe/src/TestItemRunner.jl:133 [23] top-level scope @ ~/.julia/packages/MolSimToolkit/Ye3go/test/runtests.jl:28 [24] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:312 [25] top-level scope @ none:6 [26] eval(m::Module, e::Any) @ Core ./boot.jl:489 [27] exec_options(opts::Base.JLOptions) @ Base ./client.jl:286 [28] _start() @ Base ./client.jl:553 ┌ 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================================================================================== 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_bKX8rwtoP6 ==================================================================┌ 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 Test Summary: | Pass Error Total Time Package | 377 1 378 7m27.9s ext/BlockAverages.jl | 2 2 1m39.3s src/secondary_structure/secondary_structure.jl | 24 24 27.2s src/Coaraci/runtests.jl | 22 22 13.5s ext/SecondaryStructure.jl | 2 2 6.7s ext/MDLovoFit.jl | 3 3 20.2s src/miscelaneous_functions/bulk_coordination.jl | 3 3 18.9s src/miscelaneous_functions/intermittent_correlation.jl | 11 11 6.5s src/Reweighting/Reweighting.jl | 3 3 7.5s src/datastructures/Simulation.jl | 28 28 9.7s src/datastructures/Positions.jl | 10 10 12.7s src/MolecularMinimumDistances/MolecularMinimumDistances.jl | 4 4 0.1s test/runtests.jl | 9 1 10 2m07.5s Aqua.test_all | 9 1 10 2m07.5s Unbound type parameters | 1 1 0.1s Undefined exports | 1 1 0.0s Compare Project.toml and test/Project.toml | 1 1 0.0s Stale dependencies | 1 1 11.2s Compat bounds | 4 4 0.7s Piracy | 1 1 5.1s Persistent tasks | 1 1 1m25.1s ext/REMD.jl | 7 7 13.8s src/PackmolInputCreator/test/runtests.jl | 146 146 9.0s src/MolecularMinimumDistances/SelfPairs.jl | 3 3 5.4s src/miscelaneous_functions/dihedrals.jl | 12 12 8.8s src/miscelaneous_functions/center_of_mass.jl | 3 3 2.1s src/MolecularMinimumDistances/AllPairs.jl | 6 6 3.6s src/miscelaneous_functions/most_representative_structure.jl | 10 10 8.8s src/structural_alignment/standard.jl | 16 16 19.2s src/gromacs/remd.jl | 13 13 0.7s src/miscelaneous_functions/coordination_number.jl | 1 1 1.2s src/structural_alignment/mdlovofit.jl | 29 29 18.1s src/miscelaneous_functions/distances.jl | 6 6 1.9s src/MolecularMinimumDistances/CrossPairs.jl | 4 4 5.5s ERROR: LoadError: Some tests did not pass: 377 passed, 0 failed, 1 errored, 0 broken. in expression starting at /home/pkgeval/.julia/packages/MolSimToolkit/Ye3go/test/runtests.jl:28 Testing failed after 486.66s ERROR: LoadError: Package MolSimToolkit errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Types.jl:68 [2] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, julia_args::Cmd, test_args::Cmd, test_fn::Nothing, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool) @ Pkg.Operations /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Operations.jl:2695 [3] test @ /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Operations.jl:2544 [inlined] [4] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, test_fn::Nothing, julia_args::Cmd, test_args::Cmd, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool, kwargs::@Kwargs{io::IOContext{IO}}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:538 [5] kwcall(::@NamedTuple{julia_args::Cmd, io::IOContext{IO}}, ::typeof(Pkg.API.test), ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:515 [6] test(pkgs::Vector{PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:168 [7] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:157 [8] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:156 [9] test @ /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:156 [inlined] [10] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkg::String) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:155 [11] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:219 [12] include(mod::Module, _path::String) @ Base ./Base.jl:311 [13] exec_options(opts::Base.JLOptions) @ Base ./client.jl:320 [14] _start() @ Base ./client.jl:553 in expression starting at /PkgEval.jl/scripts/evaluate.jl:210 PkgEval failed after 1579.33s: package tests unexpectedly errored