Package evaluation to test Quiqbox on Julia 1.14.0-DEV.1475 (42ad41c179*) started at 2026-01-04T20:59:48.263 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 9.93s ################################################################################ # Installation # Installing Quiqbox... Resolving package versions... Installed LBFGSB ───────────────── v0.4.1 Installed Compat ───────────────── v4.18.1 Installed OrderedCollections ───── v1.8.1 Installed Combinatorics ────────── v1.1.0 Installed Statistics ───────────── v1.11.1 Installed StridedViews ─────────── v0.4.1 Installed PrecompileTools ──────── v1.3.3 Installed DataStructures ───────── v0.19.3 Installed HCubature ────────────── v1.8.0 Installed IrrationalConstants ──── v0.2.6 Installed SPGBox ───────────────── v0.7.2 Installed StaticArraysCore ─────── v1.4.4 Installed TupleTools ───────────── v1.6.0 Installed QuadGK ───────────────── v2.11.2 Installed StaticArrays ─────────── v1.9.16 Installed L_BFGS_B_jll ─────────── v3.0.1+0 Installed OpenSpecFun_jll ──────── v0.5.6+0 Installed PtrArrays ────────────── v1.3.0 Installed LogExpFunctions ──────── v0.3.29 Installed PackageExtensionCompat ─ v1.0.2 Installed SpecialFunctions ─────── v2.6.1 Installed TestItems ────────────── v1.0.0 Installed VectorInterface ──────── v0.5.0 Installed Preferences ──────────── v1.5.1 Installed LRUCache ─────────────── v1.6.2 Installed JLLWrappers ──────────── v1.7.1 Installed DocStringExtensions ──── v0.9.5 Installed TensorOperations ─────── v5.3.1 Installed Strided ──────────────── v2.3.2 Installed Quiqbox ──────────────── v0.6.3 Installing 2 artifacts Installed artifact L_BFGS_B 45.2 KiB Installed artifact OpenSpecFun 194.9 KiB Updating `~/.julia/environments/v1.14/Project.toml` [7cb8c394] + Quiqbox v0.6.3 Updating `~/.julia/environments/v1.14/Manifest.toml` [861a8166] + Combinatorics v1.1.0 [34da2185] + Compat v4.18.1 [864edb3b] + DataStructures v0.19.3 [ffbed154] + DocStringExtensions v0.9.5 [19dc6840] + HCubature v1.8.0 [92d709cd] + IrrationalConstants v0.2.6 [692b3bcd] + JLLWrappers v1.7.1 [5be7bae1] + LBFGSB v0.4.1 [8ac3fa9e] + LRUCache v1.6.2 [2ab3a3ac] + LogExpFunctions v0.3.29 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [43287f4e] + PtrArrays v1.3.0 [1fd47b50] + QuadGK v2.11.2 [7cb8c394] + Quiqbox v0.6.3 [bf97046b] + SPGBox v0.7.2 [276daf66] + SpecialFunctions v2.6.1 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [5e0ebb24] + Strided v2.3.2 [4db3bf67] + StridedViews v0.4.1 [6aa20fa7] + TensorOperations v5.3.1 [1c621080] + TestItems v1.0.0 [9d95972d] + TupleTools v1.6.0 [409d34a3] + VectorInterface v0.5.0 [81d17ec3] + L_BFGS_B_jll v3.0.1+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [b27032c2] + LibCURL v1.0.0 [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 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.14.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [f489334b] + StyledStrings v1.13.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.17.0+0 [e37daf67] + LibGit2_jll v1.9.2+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.12.2 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.68.0+1 [3f19e933] + p7zip_jll v17.7.0+0 Installation completed after 7.45s ################################################################################ # Precompilation # ERROR: LoadError: MethodError: no method matching setindex!(::Base.ScopedValues.ScopedValue{IO}, ::Nothing) The function `setindex!` exists, but no method is defined for this combination of argument types. Stacktrace: [1] top-level scope @ /PkgEval.jl/scripts/precompile.jl:10 [2] include(mod::Module, _path::String) @ Base ./Base.jl:309 [3] exec_options(opts::Base.JLOptions) @ Base ./client.jl:344 [4] _start() @ Base ./client.jl:585 in expression starting at /PkgEval.jl/scripts/precompile.jl:6 caused by: MethodError: no method matching setindex!(::Base.ScopedValues.ScopedValue{IO}, ::Base.DevNull) The function `setindex!` exists, but no method is defined for this combination of argument types. Stacktrace: [1] top-level scope @ /PkgEval.jl/scripts/precompile.jl:7 [2] include(mod::Module, _path::String) @ Base ./Base.jl:309 [3] exec_options(opts::Base.JLOptions) @ Base ./client.jl:344 [4] _start() @ Base ./client.jl:585 Precompilation failed after 12.95s ################################################################################ # Testing # Testing Quiqbox Status `/tmp/jl_bCo2og/Project.toml` [4c88cf16] Aqua v0.8.14 [861a8166] Combinatorics v1.1.0 [e30172f5] Documenter v1.16.1 [19dc6840] HCubature v1.8.0 [5be7bae1] LBFGSB v0.4.1 [8ac3fa9e] LRUCache v1.6.2 [aea7be01] PrecompileTools v1.3.3 [7cb8c394] Quiqbox v0.6.3 [bf97046b] SPGBox v0.7.2 [276daf66] SpecialFunctions v2.6.1 [10745b16] Statistics v1.11.1 [fd094767] Suppressor v0.2.8 [6aa20fa7] TensorOperations v5.3.1 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_bCo2og/Manifest.toml` [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [4c88cf16] Aqua v0.8.14 [944b1d66] CodecZlib v0.7.8 [861a8166] Combinatorics v1.1.0 [34da2185] Compat v4.18.1 [864edb3b] DataStructures v0.19.3 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [d7ba0133] Git v1.5.0 [19dc6840] HCubature v1.8.0 [b5f81e59] IOCapture v1.0.0 [92d709cd] IrrationalConstants v0.2.6 [692b3bcd] JLLWrappers v1.7.1 [682c06a0] JSON v1.3.0 [5be7bae1] LBFGSB v0.4.1 [8ac3fa9e] LRUCache v1.6.2 [0e77f7df] LazilyInitializedFields v1.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [d0879d2d] MarkdownAST v0.1.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [69de0a69] Parsers v2.8.3 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.1 [43287f4e] PtrArrays v1.3.0 [1fd47b50] QuadGK v2.11.2 [7cb8c394] Quiqbox v0.6.3 [2792f1a3] RegistryInstances v0.1.0 [bf97046b] SPGBox v0.7.2 [276daf66] SpecialFunctions v2.6.1 [90137ffa] StaticArrays v1.9.16 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [5e0ebb24] Strided v2.3.2 [4db3bf67] StridedViews v0.4.1 [ec057cc2] StructUtils v2.6.0 [fd094767] Suppressor v0.2.8 [6aa20fa7] TensorOperations v5.3.1 [1c621080] TestItems v1.0.0 [3bb67fe8] TranscodingStreams v0.11.3 [9d95972d] TupleTools v1.6.0 [409d34a3] VectorInterface v0.5.0 [2e619515] Expat_jll v2.7.3+0 [020c3dae] Git_LFS_jll v3.7.0+0 [f8c6e375] Git_jll v2.52.0+0 [81d17ec3] L_BFGS_B_jll v3.0.1+0 [94ce4f54] Libiconv_jll v1.18.0+0 [9bd350c2] OpenSSH_jll v10.2.1+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.13.0 [b27032c2] LibCURL v1.0.0 [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 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.14.0 [de0858da] Printf v1.11.0 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.13.0 [fa267f1f] TOML v1.0.3 [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 v8.17.0+0 [e37daf67] LibGit2_jll v1.9.2+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.12.2 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efcefdf7] PCRE2_jll v10.47.0+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.68.0+1 [3f19e933] p7zip_jll v17.7.0+0 Testing Running tests... Number of threads used for testing: 1 Testing Utility Components... ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ To enable or disable precompilation, you can use the following script: │ │ ```julia │ using TensorOperations, Preferences │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ ``` │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. 1 dependency had output during precompilation: ┌ TensorOperations │ ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ │ │ To enable or disable precompilation, you can use the following script: │ │ │ │ ```julia │ │ using TensorOperations, Preferences │ │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ │ ``` │ │ │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. └ Utility Components test finished in 222.200070212 seconds. Testing Core Framework... Query.jl: Test Failed at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:122 Expression: collect(ed1) == [false => 1.0, true => 2.0] Evaluated: Pair{Bool, Float64}[1 => 2.0, 0 => 1.0] == Pair{Bool, Float64}[0 => 1.0, 1 => 2.0] Stacktrace: [1] top-level scope @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:8 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] [3] macro expansion @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:122 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:773 [inlined] Query.jl: Test Failed at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:123 Expression: all((ele == Pair(Bool(i - 1), i) for (ele, i) = zip(ed1, 1:length(ed1)))) Evaluated: all(Base.Generator{Base.Iterators.Zip{Tuple{EncodedDict{Bool, Float64, Int64, var"#edEncoder#edEncoder##0"}, UnitRange{Int64}}}, var"#83#84"}(var"#83#84"(), zip(EncodedDict{Bool, Float64, Int64, var"#edEncoder#edEncoder##0"}(1 => 2.0, 0 => 1.0), 1:2))) Stacktrace: [1] top-level scope @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:8 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] [3] macro expansion @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:123 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:773 [inlined] Core Framework test finished in 21.023486166 seconds. Testing Function-Composition System... Function-Composition System test finished in 111.858525024 seconds. Testing Numerical-Computation System... Numerical-Computation System test finished in 6.452272483 seconds. Testing Basis-Construction System... Basis-Construction System test finished in 58.2306121 seconds. Testing Differentiation System... Differentiation System test finished in 3.407917916 seconds. Testing Integration System... Integration System test finished in 1991.763940568 seconds. Testing Ab Initio Computation System... ===== Large discrepancy detected at len=2.1: 1.3834132484014106e-7 Detailed info: System Information: •Number of Electrons: 2 •Number of Nuclei: 2 •Nuclear Coordinate: 1) H: [ 0.0000000000, 0.0000000000, 0.0000000000] 2) H: [ 2.1000000000, 0.0000000000, 0.0000000000] Hartree–Fock (HF) Initialization (Finished in 2.726054 milliseconds): •HF Type: Unrestricted open-shell (UHF) •Basis Set Size: 4 •Initial Guess Method: SAD •Initial HF energy E: -1.291954640 Ha •Initial RMS(FDS-SDF): 0.072676830 •Convergence Threshold of E: 1.0e-9 Ha •Convergence Threshold Ratios of (FDS-SDF, D) to E: (1000.0, 1000.0) •Oscillatory Convergence Threshold: 5.0e-6 •Maximum Number of Iterations Allowed: 200 Self-Consistent Field (SCF) Iteration: =================================================================== | Step | E (Ha) | ΔE (Ha) | RMS(FDS-SDF) | RMS(ΔD) |======|==============|==============|==============|============== |–––––<1>–[:DD, (dampStrength=0.75)] | 1 | -1.532615785 | -0.240661146 | 0.021073836 | 0.352886365 | 2 | -1.544511711 | -0.011895925 | 0.003993038 | 0.053833078 | 3 | -1.545189385 | -0.000677674 | 0.002095018 | 0.009893570 |–––––<2>–[:ADIIS, (resetThreshold=4.0e-13, DIISsize=15, solver=:LBFGS)] | 4 | -1.545309673 | -0.000120287 | 0.002040948 | 0.002056079 | 5 | -1.545339136 | -2.94633e-05 | 0.001982555 | 0.001633356 |–––––<3>–[:DIIS, (resetThreshold=4.0e-13, DIISsize=15, solver=:LBFGS)] | 6 | -1.545312552 | 2.65842e-05 | 0.002438354 | 0.001548272 | 7 | -1.545434382 | -0.000121830 | 0.001918204 | 0.002601718 | 8 | -1.545451628 | -1.72460e-05 | 0.003372691 | 0.006023055 | 9 | -1.545482415 | -3.07872e-05 | 0.001848219 | 0.002382426 | 10 | -1.545511728 | -2.93132e-05 | 0.002001356 | 0.000563479 | 11 | -1.545576064 | -6.43359e-05 | 0.001656817 | 0.001907500 | 12 | -1.545620231 | -4.41671e-05 | 0.002106067 | 0.004098055 | 13 | -1.545625688 | -5.45623e-06 | 0.001570863 | 0.001261261 | 14 | -1.545638242 | -1.25539e-05 | 0.001514126 | 0.000613596 | 15 | -1.545681855 | -4.36134e-05 | 0.001408823 | 0.001387387 | 16 | -1.545705466 | -2.36110e-05 | 0.002183118 | 0.003849806 | 17 | -1.545709734 | -4.26760e-06 | 0.001354432 | 0.001745626 | 18 | -1.545710070 | -3.35978e-07 | 0.001733017 | 0.001274127 | 19 | -1.545749858 | -3.97881e-05 | 0.001236626 | 0.001882537 | 20 | -1.545772836 | -2.29783e-05 | 0.001829370 | 0.003190956 | 21 | -1.545780461 | -7.62479e-06 | 0.001160411 | 0.001700951 | 22 | -1.545785333 | -4.87198e-06 | 0.001240528 | 0.001028321 | 23 | -1.545809516 | -2.41832e-05 | 0.001050380 | 0.001115468 | 24 | -1.545784371 | 2.51451e-05 | 0.003222268 | 0.005233440 | 25 | -1.545824036 | -3.96652e-05 | 0.001026723 | 0.004277366 | 26 | -1.545820359 | 3.67743e-06 | 0.002001675 | 0.002807511 | 27 | -1.545847042 | -2.66837e-05 | 0.000940189 | 0.002027446 | 28 | -1.545707951 | 0.000139091 | 0.003488877 | 0.004153997 | 29 | -1.545868350 | -0.000160399 | 0.001129194 | 0.003417206 | 30 | -1.545748348 | 0.000120002 | 0.002253465 | 0.001905417 | 31 | -1.545784017 | -3.56690e-05 | 0.002797666 | 0.007297742 | 32 | -1.545817976 | -3.39588e-05 | 0.001929051 | 0.001192926 | 33 | -1.545837056 | -1.90802e-05 | 0.001112001 | 0.001002018 | 34 | -1.545851357 | -1.43007e-05 | 0.000929149 | 0.000824012 | 35 | -1.545854853 | -3.49649e-06 | 0.000920425 | 0.000198295 | 36 | -1.545858614 | -3.76073e-06 | 0.000905422 | 0.000156234 | 37 | -1.545863657 | -5.04361e-06 | 0.000876083 | 6.33955e-05 | 38 | -1.545858958 | 4.69961e-06 | 0.000900914 | 0.000969157 | 39 | -1.545872033 | -1.30755e-05 | 0.000839571 | 0.000899484 | 40 | -1.545788379 | 8.36544e-05 | 0.002361849 | 0.003811111 | 41 | -1.545873055 | -8.46758e-05 | 0.000825158 | 0.004234440 | 42 | -1.545859197 | 1.38577e-05 | 0.001259003 | 0.000918116 | 43 | -1.545871534 | -1.23364e-05 | 0.000832242 | 0.000666014 | 44 | -1.545874232 | -2.69851e-06 | 0.000835375 | 0.000240631 | 45 | -1.545877055 | -2.82339e-06 | 0.000819848 | 6.51803e-05 | 46 | -1.545879773 | -2.71788e-06 | 0.000806896 | 9.22501e-05 | 47 | -1.545876132 | 3.64094e-06 | 0.000837908 | 0.000864815 | 48 | -1.545884914 | -8.78171e-06 | 0.000783752 | 0.000804433 | 49 | -1.545843244 | 4.16703e-05 | 0.001594499 | 0.002884088 | 50 | -1.545887588 | -4.43445e-05 | 0.000768978 | 0.003000760 | 51 | -1.545882778 | 4.81041e-06 | 0.001112969 | 0.000839192 | 52 | -1.545888322 | -5.54394e-06 | 0.000778466 | 0.001108657 | 53 | -1.545891689 | -3.36707e-06 | 0.000755950 | 0.000485127 | 54 | -1.545900785 | -9.09637e-06 | 0.000711748 | 0.000556976 | 55 | -1.545888511 | 1.22742e-05 | 0.002187407 | 0.003481377 | 56 | -1.545905085 | -1.65738e-05 | 0.000707642 | 0.002801101 | 57 | -1.545900802 | 4.28246e-06 | 0.001484509 | 0.001960950 | 58 | -1.545915525 | -1.47224e-05 | 0.000659257 | 0.001724486 | 59 | -1.545912646 | 2.87861e-06 | 0.000806352 | 0.000794547 | 60 | -1.545923824 | -1.11781e-05 | 0.000603178 | 0.001062111 | 61 | -1.545923143 | 6.81729e-07 | 0.001369992 | 0.002177781 | 62 | -1.545929685 | -6.54211e-06 | 0.000576361 | 0.001386400 | 63 | -1.545929392 | 2.92851e-07 | 0.000876357 | 0.000774415 | 64 | -1.545937418 | -8.02621e-06 | 0.000529295 | 0.000943551 | 65 | -1.545941931 | -4.51343e-06 | 0.000914751 | 0.001598174 | 66 | -1.545944331 | -2.39972e-06 | 0.000495316 | 0.001041796 | 67 | -1.545945800 | -1.46910e-06 | 0.000541649 | 0.000608806 | 68 | -1.545949592 | -3.79182e-06 | 0.000448706 | 0.000414416 | 69 | -1.545902611 | 4.69806e-05 | 0.001964265 | 0.002451510 | 70 | -1.545952819 | -5.02074e-05 | 0.000424728 | 0.002855353 | 71 | -1.545939745 | 1.30734e-05 | 0.001150249 | 0.001536350 | 72 | -1.545948796 | -9.05035e-06 | 0.000576926 | 0.000745928 | 73 | -1.545950373 | -1.57696e-06 | 0.000455461 | 0.000252032 | 74 | -1.545951478 | -1.10521e-06 | 0.000441244 | 9.06949e-05 | 75 | -1.545952416 | -9.37652e-07 | 0.000435320 | 0.000103595 | 76 | -1.545952940 | -5.23918e-07 | 0.000436550 | 0.000180281 | 77 | -1.545954221 | -1.28097e-06 | 0.000419337 | 9.91800e-05 | 78 | -1.545951272 | 2.94839e-06 | 0.000445009 | 0.000876906 | 79 | -1.545956614 | -5.34200e-06 | 0.000399870 | 0.000735281 | 80 | -1.545953371 | 3.24329e-06 | 0.000424961 | 0.000540445 | 81 | -1.545957236 | -3.86490e-06 | 0.000390478 | 0.000727927 | 82 | -1.545958255 | -1.01930e-06 | 0.000381033 | 0.000139936 | 83 | -1.545957006 | 1.24933e-06 | 0.000500902 | 0.000259205 | 84 | -1.545961452 | -4.44599e-06 | 0.000355526 | 0.000666954 | 85 | -1.545962763 | -1.31112e-06 | 0.000350170 | 0.000538690 | 86 | -1.545963281 | -5.18309e-07 | 0.000342981 | 5.34943e-05 | 87 | -1.545963449 | -1.67747e-07 | 0.000340312 | 2.02245e-05 | 88 | -1.545963648 | -1.99576e-07 | 0.000338925 | 1.71297e-05 | 89 | -1.545963892 | -2.43208e-07 | 0.000336671 | 4.67196e-06 | 90 | -1.545963156 | 7.35545e-07 | 0.000349438 | 0.000414483 | 91 | -1.545964430 | -1.27343e-06 | 0.000332229 | 0.000390268 | 92 | -1.545964524 | -9.39735e-08 | 0.000332614 | 0.000476594 | 93 | -1.545967578 | -3.05486e-06 | 0.000297446 | 0.000228419 | 94 | -1.545967003 | 5.75014e-07 | 0.000440517 | 0.000310713 | 95 | -1.545969520 | -2.51654e-06 | 0.000279263 | 0.000582865 | 96 | -1.545970810 | -1.28965e-06 | 0.000265629 | 0.000382112 | 97 | -1.545971276 | -4.66281e-07 | 0.000262107 | 2.49192e-05 | 98 | -1.545971431 | -1.55004e-07 | 0.000259817 | 1.11457e-05 | 99 | -1.545972853 | -1.42245e-06 | 0.000241272 | 0.000256148 | 100 | -1.545973482 | -6.28275e-07 | 0.000265400 | 0.000448016 | 101 | -1.545973363 | 1.18180e-07 | 0.000235297 | 3.96285e-05 | 102 | -1.545973307 | 5.67108e-08 | 0.000268974 | 5.84170e-05 | 103 | -1.545974687 | -1.37991e-06 | 0.000217669 | 0.000331350 | 104 | -1.545975235 | -5.48251e-07 | 0.000208610 | 0.000329137 | 105 | -1.545975347 | -1.11895e-07 | 0.000208401 | 1.96186e-05 | 106 | -1.545976287 | -9.40622e-07 | 0.000193495 | 0.000223651 | 107 | -1.545976704 | -4.16643e-07 | 0.000193620 | 0.000325008 | 108 | -1.545976654 | 4.96349e-08 | 0.000188007 | 1.35027e-05 | 109 | -1.545977527 | -8.72321e-07 | 0.000173064 | 0.000249254 | 110 | -1.545977796 | -2.69307e-07 | 0.000167796 | 0.000230087 | 111 | -1.545977796 | 1.63993e-10 | 0.000168170 | 1.83432e-05 | 112 | -1.545978439 | -6.42695e-07 | 0.000155869 | 0.000193217 | 113 | -1.545978692 | -2.53508e-07 | 0.000154302 | 0.000244388 | 114 | -1.545978672 | 2.04316e-08 | 0.000152103 | 1.27610e-05 | 115 | -1.545979236 | -5.64584e-07 | 0.000140570 | 0.000197561 | 116 | -1.545979422 | -1.85939e-07 | 0.000136130 | 0.000197220 | 117 | -1.545979419 | 3.24280e-09 | 0.000136589 | 1.33978e-05 | 118 | -1.545979860 | -4.41344e-07 | 0.000126922 | 0.000151810 | 119 | -1.545980015 | -1.54673e-07 | 0.000130773 | 0.000217007 | 120 | -1.545980007 | 7.88128e-09 | 0.000123272 | 8.83516e-06 | 121 | -1.545980005 | 2.18462e-09 | 0.000128282 | 1.02061e-05 | 122 | -1.545980373 | -3.67821e-07 | 0.000114338 | 0.000159903 | 123 | -1.545980511 | -1.38130e-07 | 0.000110239 | 0.000173550 | 124 | -1.545980519 | -8.51730e-09 | 0.000109982 | 4.30654e-06 | 125 | -1.545980798 | -2.78315e-07 | 0.000101834 | 0.000129006 | 126 | -1.545980906 | -1.08285e-07 | 9.90567e-05 | 0.000154717 | 127 | -1.545980900 | 5.72098e-09 | 0.000100287 | 8.07683e-06 | 128 | -1.545981135 | -2.35229e-07 | 9.14612e-05 | 0.000127273 | 129 | -1.545981221 | -8.58740e-08 | 8.87202e-05 | 0.000130086 | 130 | -1.545981222 | -9.74214e-10 | 8.92403e-05 | 1.67671e-05 | 131 | -1.545981409 | -1.87058e-07 | 8.28278e-05 | 0.000108982 | 132 | -1.545981483 | -7.35452e-08 | 8.25143e-05 | 0.000135618 | 133 | -1.545981481 | 2.12115e-09 | 8.12101e-05 | 1.78176e-06 | 134 | -1.545981638 | -1.57531e-07 | 7.38910e-05 | 9.98854e-05 | 135 | -1.545981696 | -5.79002e-08 | 7.11813e-05 | 0.000104772 | 136 | -1.545981763 | -6.69710e-08 | 6.86832e-05 | 3.70035e-05 | 137 | -1.545981479 | 2.83822e-07 | 0.000139656 | 0.000147804 | 138 | -1.545981828 | -3.48542e-07 | 6.60295e-05 | 0.000219986 | 139 | -1.545981786 | 4.20836e-08 | 8.85580e-05 | 0.000103953 | 140 | -1.545981837 | -5.10015e-08 | 6.59836e-05 | 3.94673e-05 | 141 | -1.545981850 | -1.29627e-08 | 6.61564e-05 | 9.12930e-06 | 142 | -1.545981864 | -1.38972e-08 | 6.53720e-05 | 3.72114e-06 | 143 | -1.545981878 | -1.44554e-08 | 6.46717e-05 | 6.03265e-06 | 144 | -1.545981869 | 8.80429e-09 | 6.63453e-05 | 5.56167e-05 | 145 | -1.545981909 | -3.99473e-08 | 6.32009e-05 | 4.72050e-05 | 146 | -1.545981868 | 4.10092e-08 | 6.46301e-05 | 0.000119880 | 147 | -1.545981974 | -1.05493e-07 | 6.02129e-05 | 8.17454e-05 | 148 | -1.545981947 | 2.71431e-08 | 6.18567e-05 | 2.89148e-05 | 149 | -1.545981963 | -1.63975e-08 | 5.94977e-05 | 8.14587e-05 | 150 | -1.545982024 | -6.14420e-08 | 5.71068e-05 | 4.07025e-05 | 151 | -1.545981861 | 1.63181e-07 | 9.83175e-05 | 0.000111745 | 152 | -1.545982054 | -1.92786e-07 | 5.51297e-05 | 0.000169713 | 153 | -1.545982039 | 1.48222e-08 | 6.33089e-05 | 6.02621e-05 | 154 | -1.545982064 | -2.44232e-08 | 5.48449e-05 | 2.10948e-05 | 155 | -1.545982070 | -6.71651e-09 | 5.48809e-05 | 5.30233e-06 | 156 | -1.545982078 | -7.32108e-09 | 5.44565e-05 | 2.82857e-06 | 157 | -1.545982086 | -8.56561e-09 | 5.38964e-05 | 1.94740e-06 | 158 | -1.545982069 | 1.68080e-08 | 5.59835e-05 | 6.25456e-05 | 159 | -1.545982105 | -3.53498e-08 | 5.28997e-05 | 5.67948e-05 | 160 | -1.545982088 | 1.67392e-08 | 5.38541e-05 | 8.78040e-05 | 161 | -1.545982164 | -7.56440e-08 | 4.96304e-05 | 3.34428e-05 | 162 | -1.545982141 | 2.23589e-08 | 5.10933e-05 | 4.05101e-06 | 163 | -1.545982117 | 2.43209e-08 | 6.28525e-05 | 8.82399e-05 | 164 | -1.545982189 | -7.19491e-08 | 4.76492e-05 | 7.55208e-05 | 165 | -1.545981364 | 8.25240e-07 | 0.000261405 | 0.000365316 | 166 | -1.545982214 | -8.50212e-07 | 4.57744e-05 | 0.000395552 | 167 | -1.545981974 | 2.39739e-07 | 0.000151825 | 0.000190218 | 168 | -1.545982129 | -1.54372e-07 | 8.02497e-05 | 9.26791e-05 | 169 | -1.545982158 | -2.96424e-08 | 5.13931e-05 | 4.65635e-05 | 170 | -1.545982173 | -1.50491e-08 | 4.94306e-05 | 1.33915e-05 | 171 | -1.545982186 | -1.25672e-08 | 4.87555e-05 | 1.27615e-05 | 172 | -1.545982194 | -8.59247e-09 | 4.86260e-05 | 1.65887e-05 | 173 | -1.545982209 | -1.48974e-08 | 4.68487e-05 | 6.20749e-06 | 174 | -1.545982183 | 2.59423e-08 | 4.79694e-05 | 8.83217e-05 | 175 | -1.545982242 | -5.90743e-08 | 4.44645e-05 | 6.78822e-05 | 176 | -1.545982209 | 3.39134e-08 | 4.67989e-05 | 4.98921e-05 | 177 | -1.545982248 | -3.96903e-08 | 4.34265e-05 | 7.74686e-05 | 178 | -1.545982265 | -1.72642e-08 | 4.23732e-05 | 5.57191e-06 | 179 | -1.545982249 | 1.68531e-08 | 4.88317e-05 | 2.68723e-05 | 180 | -1.545982300 | -5.16361e-08 | 3.97507e-05 | 6.78115e-05 | 181 | -1.545982314 | -1.37690e-08 | 4.06458e-05 | 5.94821e-05 | 182 | -1.545982317 | -3.13386e-09 | 3.83711e-05 | 4.53222e-06 | 183 | -1.545982318 | -1.26363e-09 | 3.84213e-05 | 1.02288e-06 | 184 | -1.545982320 | -1.16535e-09 | 3.83670e-05 | 2.53757e-07 | 185 | -1.545982322 | -2.70569e-09 | 3.82192e-05 | 2.08848e-06 | 186 | -1.545982324 | -1.66434e-09 | 3.81250e-05 | 6.83555e-07 | 187 | -1.545982327 | -2.94101e-09 | 3.79527e-05 | 1.90992e-06 | 188 | -1.545982331 | -4.52163e-09 | 3.76753e-05 | 3.71604e-06 | 189 | -1.545982338 | -6.54008e-09 | 3.72823e-05 | 6.13580e-06 | 190 | -1.545982345 | -6.60489e-09 | 3.71683e-05 | 1.84642e-05 | 191 | -1.545982357 | -1.22271e-08 | 3.59602e-05 | 6.29041e-07 | 192 | -1.545982359 | -1.80441e-09 | 3.60125e-05 | 3.58790e-05 | 193 | -1.545982378 | -1.91494e-08 | 3.40473e-05 | 1.93140e-05 | 194 | -1.545982346 | 3.12869e-08 | 3.74576e-05 | 5.51677e-05 | 195 | -1.545982387 | -4.00562e-08 | 3.28685e-05 | 7.20211e-05 | 196 | -1.545982389 | -2.96710e-09 | 3.50727e-05 | 3.12304e-05 | 197 | -1.545982390 | -6.69937e-10 | 3.28037e-05 | 2.88430e-06 | 198 | -1.545982391 | -4.04208e-10 | 3.26748e-05 | 7.11192e-07 | 199 | -1.545982416 | -2.52273e-08 | 2.98677e-05 | 4.12435e-05 | 200 | -1.545982425 | -9.05755e-09 | 2.89261e-05 | 4.52633e-05 The SCF iteration of UOHartreeFock has stopped but not converged at step 200 after 0.230942 second: |ΔE| → 9.05755e-09 Ha, RMS(FDS-SDF) → 2.89261e-05, RMS(ΔD) → 4.52633e-05. Hartree–Fock Energy ¦ Nuclear Repulsion ¦ Total Energy -1.5459824248 Ha 0.4761904762 Ha -1.0697919487 Ha ===== ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 68 running 1 of 1 signal (10): User defined signal 1 jl_method_compiled_callptr at /source/src/gf.c:3295 [inlined] _jl_invoke at /source/src/gf.c:4098 [inlined] ijl_apply_generic at /source/src/gf.c:4313 #unpackFunc!#173 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:113 unpackFunc! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:106 [inlined] unpackFieldFunc! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:373 unpackFieldFunc! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:442 #unpackFunc!#173 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:110 unpackFunc! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/FieldFunctions.jl:106 indexGetOrbCore! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:348 preparePrimOrbPointer! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:385 unknown function (ip: 0x7383663bbd28) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 #prepareOrbitalPointer!##0 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:409 #Generator##0 at ./generator.jl:37 [inlined] iterate at ./generator.jl:48 [inlined] collect at ./array.jl:828 unknown function (ip: 0x7383663bb84f) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 map at ./abstractarray.jl:3544 #mapreduce#732 at ./reducedim.jl:332 mapreduce at ./reducedim.jl:332 [inlined] prepareOrbitalPointer! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:408 #208 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:431 [inlined] #Generator##0 at ./generator.jl:37 [inlined] MappingRF at ./reduce.jl:98 [inlined] _foldl_impl at ./reduce.jl:56 foldl_impl at ./reduce.jl:46 [inlined] mapfoldl_impl at ./reduce.jl:42 [inlined] #mapfoldl#265 at ./reduce.jl:173 [inlined] mapfoldl at ./reduce.jl:173 [inlined] #mapreduce#269 at ./reduce.jl:305 [inlined] mapreduce at ./reduce.jl:305 [inlined] #reduce#271 at ./reduce.jl:489 [inlined] reduce at ./reduce.jl:489 [inlined] #mapreduce#270 at ./reduce.jl:306 [inlined] mapreduce at ./reduce.jl:306 [inlined] #cacheOrbitalData!#206 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:430 cacheOrbitalData! at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:420 [inlined] _ at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:449 MultiOrbitalData at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/OrbitalBases.jl:444 [inlined] #runHartreeFock#313 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:973 runHartreeFock at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:969 [inlined] #runHartreeFock#312 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:965 [inlined] runHartreeFock at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:958 [inlined] #runHartreeFock#311 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:955 [inlined] runHartreeFock at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:950 unknown function (ip: 0x738364b09c92) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:274 [inlined] macro expansion at /home/pkgeval/.julia/packages/Suppressor/cKnGx/src/Suppressor.jl:165 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:273 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] top-level scope at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:7 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 jl_toplevel_eval_flex at /source/src/toplevel.c:746 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 include_string at ./loading.jl:3151 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3211 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_73611.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:77 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:77 [inlined] macro expansion at ./timing.jl:502 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:76 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] top-level scope at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:6 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 jl_toplevel_eval_flex at /source/src/toplevel.c:746 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 include_string at ./loading.jl:3151 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3211 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_73611.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] do_call at /source/src/interpreter.c:123 eval_value at /source/src/interpreter.c:243 eval_stmt_value at /source/src/interpreter.c:194 [inlined] eval_body at /source/src/interpreter.c:679 jl_interpret_toplevel_thunk at /source/src/interpreter.c:884 jl_toplevel_eval_flex at /source/src/toplevel.c:757 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 exec_options at ./client.jl:310 _start at ./client.jl:585 jfptr__start_36920.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] true_main at /source/src/jlapi.c:971 jl_repl_entrypoint at /source/src/jlapi.c:1138 main at /source/cli/loader_exe.c:58 unknown function (ip: 0x7383860f6249) at /lib/x86_64-linux-gnu/libc.so.6 __libc_start_main at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) unknown function (ip: 0x4010b8) at /workspace/srcdir/glibc-2.17/csu/../sysdeps/x86_64/start.S unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ┌ Warning: There were no samples collected in one or more groups. │ This may be due to idle threads, or you may need to run your │ program longer (perhaps by running it multiple times), │ or adjust the delay between samples with `Profile.init()`. └ @ Profile /opt/julia/share/julia/stdlib/v1.14/Profile/src/Profile.jl:1361 Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x000073836bbfc010 Total snapshots: 48. Utilization: 100% ╎48 @Base/client.jl:585 _start() ╎ 48 @Base/client.jl:310 exec_options(opts::Base.JLOptions) ╎ 48 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ 48 @Base/Base.jl:311 (::Base.IncludeInto)(fname::String) ╎ 48 @Base/Base.jl:310 include(mapexpr::Function, mod::Module, _path::Str… ╎ 48 @Base/loading.jl:3211 _include(mapexpr::Function, mod::Module, _pat… ╎ ╎ 48 @Base/loading.jl:3151 include_string(mapexpr::typeof(identity), mo… ╎ ╎ 48 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ ╎ 48 @Quiqbox/…/runtests.jl:6 top-level scope ╎ ╎ 48 @Test/src/Test.jl:1995 macro expansion ╎ ╎ 48 @Quiqbox/…untests.jl:76 macro expansion ╎ ╎ ╎ 48 @Base/timing.jl:502 macro expansion ╎ ╎ ╎ 48 @Quiqbox/…untests.jl:77 macro expansion ╎ ╎ ╎ 48 @Test/src/Test.jl:1995 macro expansion ╎ ╎ ╎ 48 @Quiqbox/…ntests.jl:77 macro expansion ╎ ╎ ╎ 48 @Base/Base.jl:311 (::Base.IncludeInto)(fname::String) ╎ ╎ ╎ ╎ 48 @Base/Base.jl:310 include(mapexpr::Function, mod::Module… ╎ ╎ ╎ ╎ 48 @Base/loading.jl:3211 _include(mapexpr::Function, mod::… ╎ ╎ ╎ ╎ 48 @Base/loading.jl:3151 include_string(mapexpr::typeof(i… ╎ ╎ ╎ ╎ 48 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ ╎ ╎ ╎ 48 @Quiqbox/…test.jl:7 top-level scope ╎ ╎ ╎ ╎ ╎ 48 @Test/…/Test.jl:1995 macro expansion ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…st.jl:269 macro expansion ╎ ╎ ╎ ╎ ╎ 1 @Base/…dcast.jl:893 materialize(bc::Base.Broadcas… ╎ ╎ ╎ ╎ ╎ 1 @Base/…cast.jl:918 copy ╎ ╎ ╎ ╎ ╎ 1 @Base/…cast.jl:946 copyto! ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…cast.jl:993 copyto! ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…loop.jl:77 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ast.jl:994 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:615 getindex ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:619 _getindex ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:671 _broadcast_getindex ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:698 _broadcast_getindex_eva… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:562 genGaussTypeOrbSeq ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:593 #genGaussTypeOrbSeq#2… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:502 genGaussTypeOrbSeq ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:99 genGaussTypeOrbSeq(c… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ay.jl:3390 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ay.jl:763 collect_similar ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ay.jl:858 _collect(c::Vect… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ay.jl:864 collect_to_with… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ay.jl:894 collect_to!(des… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…ay.jl:886 collect_to!(des… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Quiqbox/…jl:514 (::Quiqbox.var"… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…st.jl:893 materialize 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…st.jl:933 copy ╎ ╎ ╎ ╎ ╎ 47 @Quiqbox/…st.jl:273 macro expansion ╎ ╎ ╎ ╎ ╎ 46 @Suppressor/…jl:165 macro expansion ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/…t.jl:274 macro expansion ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/…k.jl:950 kwcall(::@NamedTuple{printIn… ╎ ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/…k.jl:955 #runHartreeFock#311 ╎ ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/….jl:958 runHartreeFock ╎ ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/….jl:965 #runHartreeFock#312 ╎ ╎ ╎ ╎ ╎ ╎ 46 @Quiqbox/…jl:969 runHartreeFock ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:973 runHartreeFock(systemInfo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:444 MultiOrbitalData ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:449 MultiOrbitalData(orbita… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:420 cacheOrbitalData! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:430 cacheOrbitalData!(::T… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:306 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:306 #mapreduce#270 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:489 reduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:489 #reduce#271 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:305 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ce.jl:305 #mapreduce#269 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 2 @Base/…ce.jl:173 mapfoldl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 2 @Base/…ce.jl:173 #mapfoldl#265 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 2 @Base/…ce.jl:42 mapfoldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 2 @Base/…ce.jl:46 foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 2 @Base/…ce.jl:60 _foldl_impl(op::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 2 @Base/…ce.jl:98 MappingRF ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @Quiqbox/…jl:431 #208 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Quiqbox/…jl:408 prepareOrbitalP… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…im.jl:332 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @Base/…im.jl:332 mapreduce(f::Fu… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 1 @Base/…ay.jl:3544 map(f::Functio… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 1 @Base/…ay.jl:828 collect(itr::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 1 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +15 1 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +16 1 @Quiqbox/…jl:409 (::Quiqbox.var"… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +17 1 @Quiqbox/…jl:385 preparePrimOrbP… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +18 1 @Quiqbox/…jl:349 indexGetOrbCore… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…ce.jl:84 BottomRF ╎ ╎ ╎ ╎ ╎ ╎ 5 @Quiqbox/…jl:994 runHartreeFock(systemInfo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:190 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:823 computeOrbDataIntegral ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:830 computeOrbDataIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:755 evalOrbIntegralInfo! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:572 getOrbVectorIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:522 evalSetInteTensorEn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:492 getOrbLayoutIntegr… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:408 getIntegralValue!… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:797 evaluateIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:727 computePGTOrbIn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:99 computePGTOrbTwo… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…ay.jl:0 view ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:642 computePGTOrbTw… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:480 getInitialBuffe… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @LRUCache/…l:117 get ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ck.jl:337 lock(f::LRUCach… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…mt.jl:103 unlock 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…ls.jl:159 enable_finalize… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:205 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:258 initializeOrbCoeffData ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:270 initializeOrbCoeffData ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:284 initializeOrbCoeffDat… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:1055 runHartreeFockCore ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1060 runHartreeFockCore… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:532 initializeSCF(::UO… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:1123 copy ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…le.jl:65 ntuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…st.jl:1123 #copy##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…st.jl:671 _broadcast_geti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…st.jl:698 _broadcast_geti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Quiqbox/…jl:297 getD ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @LinearAlgebra/…:141 * ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @LinearAlgebra/…:270 mul! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @LinearAlgebra/…:302 mul! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @LinearAlgebra/…:333 _mul! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @LinearAlgebra/…:511 generic_mat… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @LinearAlgebra/…:517 _syrk_herk_… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 1 @LinearAlgebra/…:798 syrk_wrappe… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 1 @LinearAlgebra/…:671 copytri! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 1 @LinearAlgebra/…:674 copytri! 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +15 1 @Base/int.jl:87 + ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:1144 runHartreeFockCore… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:1359 (::Quiqbox.var"#x… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…st.jl:1123 copy ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…le.jl:65 ntuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 2 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 2 @Base/…st.jl:1123 #copy##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 2 @Base/…st.jl:671 _broadcast_geti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 2 @Base/…st.jl:698 _broadcast_geti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 2 @Quiqbox/…jl:1326 xDIIScore!(mDI… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 2 @Quiqbox/…jl:1479 constraintSolv… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 2 @Quiqbox/…jl:1421 LBFGSBsolver!(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 2 @LBFGSB/….jl:140 kwcall(::@Named… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 2 @LBFGSB/….jl:144 #lbfgsb#3 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 2 @LBFGSB/….jl:31 kwcall(::@NamedT… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 2 @LBFGSB/….jl:58 (::LBFGSB.L_BFGS… 2╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 2 @LBFGSB/….jl:74 setulb(n::Int64,… ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:1006 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:123 alignNumSign(c::Float6… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:93 alignNum(x::Float64, … ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:65 getSigDecimal(x::Flo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ay.jl:2500 findfirst 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ch.jl:331 findnext(testf::Q… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Quiqbox/…jl:108 alignNum(x::Float64,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Base/…ot.jl:489 eval(m::Module, e… 3╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 3 @Base/…nd.jl:24 fl_lower(ex::Expr… ╎ ╎ ╎ ╎ ╎ ╎ 33 @Quiqbox/…jl:1023 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 7 @Quiqbox/…jl:1144 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Quiqbox/…jl:1359 (::Quiqbox.var"#xDIISc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…st.jl:1123 copy ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…le.jl:65 ntuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…st.jl:1123 #copy##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…st.jl:671 _broadcast_getind… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Base/…st.jl:698 _broadcast_getin… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 6 @Quiqbox/…jl:1326 xDIIScore!(mDI… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 6 @Quiqbox/…jl:1479 constraintSolv… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 6 @Quiqbox/…jl:1421 LBFGSBsolver!(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 6 @LBFGSB/….jl:140 kwcall(::@Named… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 6 @LBFGSB/….jl:144 #lbfgsb#3 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 6 @LBFGSB/….jl:31 kwcall(::@NamedT… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 5 @LBFGSB/….jl:58 (::LBFGSB.L_BFGS… 5╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 5 @LBFGSB/….jl:74 setulb(n::Int64,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1361 (::Quiqbox.var"#xDIISc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:394 getCDFE ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:1123 copy ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…le.jl:65 ntuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:1123 #copy##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:671 _broadcast_getin… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:698 _broadcast_geti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:57 getC ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:57 getC ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…rs.jl:1104 ComposedFuncti… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…rs.jl:1104 #_#55 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…rs.jl:1107 call_composed ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…rs.jl:1108 call_composed ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Quiqbox/…jl:47 solveFockMatrix(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @LinearAlgebra/…:58 eigen ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @LinearAlgebra/…:59 #eigen#255 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @LinearAlgebra/…:63 _eigen ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @LinearAlgebra/…:65 #_eigen#256 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 1 @LinearAlgebra/…:22 eigen! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 1 @LinearAlgebra/…:28 #eigen!#254 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 1 @LinearAlgebra/…:5410 syevr!(job… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 11 @Quiqbox/…jl:1158 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:8 print(::String, ::String,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:46 print(::Base.PipeEndpoi… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:239 print ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:237 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1150 unsafe_write(s::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1077 uv_write(s::Base.… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1233 wait() 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:133 process_events ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Quiqbox/…jl:123 alignNumSign(c::Float… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Quiqbox/…jl:108 alignNum(x::Float64… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Base/…ot.jl:489 eval(m::Module, … 8╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 10 @Base/…nd.jl:24 fl_lower(ex::Exp… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Printf/….jl:1036 var"@sprintf"(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Printf/….jl:274 Printf.Format(f… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…le.jl:450 Tuple 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…le.jl:487 _totuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Quiqbox/…jl:1162 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Quiqbox/…jl:108 alignNum(x::Float64, … ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Base/…ot.jl:489 eval(m::Module, e:… 10╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 11 @Base/…nd.jl:24 fl_lower(ex::Expr,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Printf/….jl:1036 var"@sprintf"(_… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Printf/….jl:243 Printf.Format(f… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Printf/….jl:945 format(f::Printf.… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…er.jl:168 StringVector ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…er.jl:167 StringMemory 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ng.jl:133 _string_n ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1165 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:9 println() ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:239 print(io::Base.PipeEnd… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:237 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1150 unsafe_write(s::Bas… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1077 uv_write(s::Base.P… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1233 wait() ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:133 process_events 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:643 uv_alloc_buf(han… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1206 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:192 genTimeStr ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:192 genTimeStr ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:208 genTimeStr(ns::UInt64… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:108 alignNum(x::Float6… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ot.jl:489 eval(m::Module,… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…nd.jl:24 fl_lower(ex::Exp… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1217 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:108 alignNum(x::Float64, … ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ot.jl:489 eval(m::Module, e:… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…nd.jl:24 fl_lower(ex::Expr,… ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:1032 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:108 alignNum(x::Float64, l… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ot.jl:489 eval(m::Module, e::… 2╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…nd.jl:24 fl_lower(ex::Expr, … ╎ ╎ ╎ ╎ ╎ 1 @Suppressor/…jl:169 macro expansion ╎ ╎ ╎ ╎ ╎ 1 @Base/…ream.jl:509 close(stream::Base.PipeEndpoi… ╎ ╎ ╎ ╎ ╎ 1 @Base/…ream.jl:488 wait_close(x::Base.PipeEndpo… ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…tion.jl:136 wait ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ion.jl:141 wait(c::Base.GenericConditi… ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1233 wait() ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:133 process_events 1╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:715 uv_readcb(handle::Ptr{Not… Task 0x000073832ef9a770 Total snapshots: 1. Utilization: 100% Task 0x0000738324585690 Total snapshots: 1. Utilization: 100% ╎1 @Suppressor/…uppressor.jl:161 (::var"#293#294"{Base.PipeEndpoint})() ╎ 1 @Base/io.jl:1195 read(s::Base.PipeEndpoint, ::Type{String}) ╎ 1 @Base/stream.jl:959 read ╎ 1 @Base/stream.jl:411 wait_readnb(x::Base.PipeEndpoint, nb::Int64) ╎ 1 @Base/condition.jl:136 wait ╎ 1 @Base/condition.jl:141 wait(c::Base.GenericCondition{Base.Threads.Spi… ╎ ╎ 1 @Base/task.jl:1233 wait() ╎ ╎ 1 @Base/libuv.jl:133 process_events ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 1 running 0 of 1 signal (10): User defined signal 1 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430 ijl_task_get_next at /source/src/scheduler.c:457 wait at ./task.jl:1246 wait_forever at ./task.jl:1168 jfptr_wait_forever_70434.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] start_task at /source/src/task.c:1272 unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ┌ Warning: There were no samples collected in one or more groups. │ This may be due to idle threads, or you may need to run your │ program longer (perhaps by running it multiple times), │ or adjust the delay between samples with `Profile.init()`. └ @ Profile /opt/julia/share/julia/stdlib/v1.14/Profile/src/Profile.jl:1361 Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x00007d853416a590 Total snapshots: 385. Utilization: 0% ╎385 @Base/task.jl:1168 wait_forever() 384╎ 385 @Base/task.jl:1246 wait() [1] signal 15: Terminated in expression starting at /PkgEval.jl/scripts/evaluate.jl:228 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430 ijl_task_get_next at /source/src/scheduler.c:457 wait at ./task.jl:1246 wait_forever at ./task.jl:1168 jfptr_wait_forever_70434.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] start_task at /source/src/task.c:1272 unknown function (ip: (nil)) at (unknown file) Allocations: 21800761 (Pool: 21800018; Big: 743); GC: 18 [68] signal 15: Terminated in expression starting at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:5 _ZN4llvm12TBAAVerifier18verifyTBAABaseNodeERNS_11InstructionEPKNS_6MDNodeEb at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm12TBAAVerifier17visitTBAAMetadataERNS_11InstructionEPKNS_6MDNodeE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN12_GLOBAL__N_18Verifier16visitInstructionERN4llvm11InstructionE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN12_GLOBAL__N_18Verifier6verifyERKN4llvm8FunctionE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm14verifyFunctionERKNS_8FunctionEPNS_11raw_ostreamE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) verifyLLVMIR at /source/src/pipeline.cpp:897 runOnLoop at /source/src/llvm-julia-licm.cpp:356 run at /source/src/llvm-julia-licm.cpp:381 run at /source/usr/include/llvm/IR/PassManagerInternal.h:91 _ZN4llvm11PassManagerINS_4LoopENS_15AnalysisManagerIS1_JRNS_27LoopStandardAnalysisResultsEEEEJS4_RNS_10LPMUpdaterEEE13runSinglePassIS1_St10unique_ptrINS_6detail11PassConceptIS1_S5_JS4_S7_EEESt14default_deleteISD_EEEESt8optionalINS_17PreservedAnalysesEERT_RT0_RS5_S4_S7_RNS_19PassInstrumentationE.isra.0 at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm11PassManagerINS_4LoopENS_15AnalysisManagerIS1_JRNS_27LoopStandardAnalysisResultsEEEEJS4_RNS_10LPMUpdaterEEE24runWithoutLoopNestPassesERS1_RS5_S4_S7_ at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm11PassManagerINS_4LoopENS_15AnalysisManagerIS1_JRNS_27LoopStandardAnalysisResultsEEEEJS4_RNS_10LPMUpdaterEEE3runERS1_RS5_S4_S7_ at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) run at /source/usr/include/llvm/IR/PassManagerInternal.h:91 _ZN4llvm25FunctionToLoopPassAdaptor3runERNS_8FunctionERNS_15AnalysisManagerIS1_JEEE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) run at /source/usr/include/llvm/IR/PassManagerInternal.h:91 _ZN4llvm11PassManagerINS_8FunctionENS_15AnalysisManagerIS1_JEEEJEE3runERS1_RS3_ at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) run at /source/usr/include/llvm/IR/PassManagerInternal.h:91 _ZN4llvm27ModuleToFunctionPassAdaptor3runERNS_6ModuleERNS_15AnalysisManagerIS1_JEEE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) run at /source/usr/include/llvm/IR/PassManagerInternal.h:91 _ZN4llvm11PassManagerINS_6ModuleENS_15AnalysisManagerIS1_JEEEJEE3runERS1_RS3_ at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) run at /source/src/pipeline.cpp:787 operator() at /source/src/jitlayers.cpp:1516 withModuleDo<(anonymous namespace)::sizedOptimizerT::operator()(llvm::orc::ThreadSafeModule) [with long unsigned int N = 4]:: > at /source/usr/include/llvm/ExecutionEngine/Orc/ThreadSafeModule.h:136 [inlined] operator() at /source/src/jitlayers.cpp:1477 [inlined] operator() at /source/src/jitlayers.cpp:1652 [inlined] addModule at /source/src/jitlayers.cpp:2110 jl_compile_codeinst_now at /source/src/jitlayers.cpp:685 jl_compile_codeinst_impl at /source/src/jitlayers.cpp:879 jl_compile_method_internal at /source/src/gf.c:3648 _jl_invoke at /source/src/gf.c:4108 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _show_default at ./show.jl:519 show_default at ./show.jl:502 [inlined] show at ./show.jl:497 unknown function (ip: 0x738364b2dbd6) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _show_default at ./show.jl:519 show_default at ./show.jl:502 [inlined] show at ./show.jl:497 unknown function (ip: 0x738364b2dbd6) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _show_default at ./show.jl:519 show_default at ./show.jl:502 [inlined] show at ./show.jl:497 [inlined] #sprint#423 at ./strings/io.jl:109 [inlined] sprint at ./strings/io.jl:102 [inlined] #repr#426 at ./strings/io.jl:277 [inlined] repr at ./strings/io.jl:277 unknown function (ip: 0x738364b35635) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:340 [inlined] macro expansion at /home/pkgeval/.julia/packages/Suppressor/cKnGx/src/Suppressor.jl:165 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:337 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] top-level scope at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:7 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 jl_toplevel_eval_flex at /source/src/toplevel.c:746 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 include_string at ./loading.jl:3151 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3211 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_73611.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:77 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:77 [inlined] macro expansion at ./timing.jl:502 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:76 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1995 [inlined] top-level scope at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:6 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 jl_toplevel_eval_flex at /source/src/toplevel.c:746 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 include_string at ./loading.jl:3151 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3211 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_73611.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] do_call at /source/src/interpreter.c:123 eval_value at /source/src/interpreter.c:243 eval_stmt_value at /source/src/interpreter.c:194 [inlined] eval_body at /source/src/interpreter.c:679 jl_interpret_toplevel_thunk at /source/src/interpreter.c:884 jl_toplevel_eval_flex at /source/src/toplevel.c:757 jl_eval_toplevel_stmts at /source/src/toplevel.c:600 jl_toplevel_eval_flex at /source/src/toplevel.c:698 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 exec_options at ./client.jl:310 _start at ./client.jl:585 jfptr__start_36920.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2285 [inlined] true_main at /source/src/jlapi.c:971 jl_repl_entrypoint at /source/src/jlapi.c:1138 main at /source/cli/loader_exe.c:58 unknown function (ip: 0x7383860f6249) at /lib/x86_64-linux-gnu/libc.so.6 __libc_start_main at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) unknown function (ip: 0x4010b8) at /workspace/srcdir/glibc-2.17/csu/../sysdeps/x86_64/start.S unknown function (ip: (nil)) at (unknown file) Allocations: 7743681023 (Pool: 7743677682; Big: 3341); GC: 13529 PkgEval terminated after 2722.46s: test duration exceeded the time limit