Package evaluation to test Quiqbox on Julia 1.14.0-DEV.1384 (b34261b5d0*) started at 2025-12-18T20:05:08.026 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 9.38s ################################################################################ # Installation # Installing Quiqbox... Resolving package versions... Installed OrderedCollections ───── v1.8.1 Installed Compat ───────────────── v4.18.1 Installed Combinatorics ────────── v1.1.0 Installed Statistics ───────────── v1.11.1 Installed LBFGSB ───────────────── v0.4.1 Installed StridedViews ─────────── v0.4.1 Installed DataStructures ───────── v0.19.3 Installed PrecompileTools ──────── v1.3.3 Installed HCubature ────────────── v1.8.0 Installed IrrationalConstants ──── v0.2.6 Installed StaticArraysCore ─────── v1.4.4 Installed TupleTools ───────────── v1.6.0 Installed StaticArrays ─────────── v1.9.15 Installed QuadGK ───────────────── v2.11.2 Installed SPGBox ───────────────── v0.7.2 Installed OpenSpecFun_jll ──────── v0.5.6+0 Installed LogExpFunctions ──────── v0.3.29 Installed PtrArrays ────────────── v1.3.0 Installed L_BFGS_B_jll ─────────── v3.0.1+0 Installed PackageExtensionCompat ─ v1.0.2 Installed SpecialFunctions ─────── v2.6.1 Installed Preferences ──────────── v1.5.0 Installed Quiqbox ──────────────── v0.6.3 Installed VectorInterface ──────── v0.5.0 Installed TestItems ────────────── v1.0.0 Installed JLLWrappers ──────────── v1.7.1 Installed LRUCache ─────────────── v1.6.2 Installed Strided ──────────────── v2.3.2 Installed DocStringExtensions ──── v0.9.5 Installed TensorOperations ─────── v5.3.1 Installing 2 artifacts Installed artifact OpenSpecFun 194.9 KiB Installed artifact L_BFGS_B 45.2 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 v1.5.0 [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 v1.9.15 [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 7.67s ################################################################################ # 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:577 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:577 Precompilation failed after 11.8s ################################################################################ # Testing # Testing Quiqbox Status `/tmp/jl_30TbEt/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_30TbEt/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 v1.5.0 [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 v1.9.15 [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 202.712274453 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:1961 [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:753 [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:1961 [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:753 [inlined] Core Framework test finished in 20.652703951 seconds. Testing Function-Composition System... Function-Composition System test finished in 106.503822348 seconds. Testing Numerical-Computation System... Numerical-Computation System test finished in 6.00968563 seconds. Testing Basis-Construction System... Basis-Construction System test finished in 54.915730698 seconds. Testing Differentiation System... Differentiation System test finished in 3.006757862 seconds. Testing Integration System... Integration System test finished in 2049.506075624 seconds. Testing Ab Initio Computation System... ====================================================================================== 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 fl_foreach at /source/src/flisp/flisp.c:2265 unknown function (ip: 0x6a) at (unknown file) apply_cl at /source/src/flisp/flisp.c:1224 do_trycatch at /source/src/flisp/flisp.c:895 apply_cl at /source/src/flisp/flisp.c:1804 do_trycatch at /source/src/flisp/flisp.c:895 apply_cl at /source/src/flisp/flisp.c:1804 _applyn at /source/src/flisp/flisp.c:679 fl_applyn at /source/src/flisp/flisp.c:719 jl_fl_lower at /source/src/ast.c:1208 fl_lower at ./flfrontend.jl:24 jfptr_fl_lower_74616.1 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] ijl_lower at /source/src/ast.c:1271 jl_toplevel_eval_flex at /source/src/toplevel.c:660 ijl_toplevel_eval at /source/src/toplevel.c:769 ijl_toplevel_eval_in at /source/src/toplevel.c:814 eval at ./boot.jl:489 EvalInto at ./boot.jl:494 [inlined] |> at ./operators.jl:980 [inlined] #alignNum#47 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/Strings.jl:108 alignNum at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/Strings.jl:79 [inlined] #alignNumSign#48 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/Strings.jl:123 alignNumSign at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/Strings.jl:122 [inlined] alignNumSign at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/Strings.jl:122 [inlined] runHartreeFockCore at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:1158 #runHartreeFock#313 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:1023 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: 0x746082134852) 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:1961 [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:3124 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3184 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_65787.1 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:1961 [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:1961 [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:3124 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3184 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_65787.1 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:577 jfptr__start_62300.1 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: 0x7460a314c249) 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 0x00007460891fc010 Total snapshots: 73. Utilization: 100% ╎73 @Base/client.jl:577 _start() ╎ 73 @Base/client.jl:310 exec_options(opts::Base.JLOptions) ╎ 73 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ 73 @Base/Base.jl:311 (::Base.IncludeInto)(fname::String) ╎ 73 @Base/Base.jl:310 include(mapexpr::Function, mod::Module, _path::Str… ╎ 73 @Base/loading.jl:3184 _include(mapexpr::Function, mod::Module, _pat… ╎ ╎ 73 @Base/loading.jl:3124 include_string(mapexpr::typeof(identity), mo… ╎ ╎ 73 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ ╎ 73 @Quiqbox/…/runtests.jl:6 top-level scope ╎ ╎ 73 @Test/src/Test.jl:1961 macro expansion ╎ ╎ 73 @Quiqbox/…untests.jl:76 macro expansion ╎ ╎ ╎ 73 @Base/timing.jl:502 macro expansion ╎ ╎ ╎ 73 @Quiqbox/…untests.jl:77 macro expansion ╎ ╎ ╎ 73 @Test/src/Test.jl:1961 macro expansion ╎ ╎ ╎ 73 @Quiqbox/…ntests.jl:77 macro expansion ╎ ╎ ╎ 73 @Base/Base.jl:311 (::Base.IncludeInto)(fname::String) ╎ ╎ ╎ ╎ 73 @Base/Base.jl:310 include(mapexpr::Function, mod::Module… ╎ ╎ ╎ ╎ 73 @Base/loading.jl:3184 _include(mapexpr::Function, mod::… ╎ ╎ ╎ ╎ 73 @Base/loading.jl:3124 include_string(mapexpr::typeof(i… ╎ ╎ ╎ ╎ 73 @Base/boot.jl:489 eval(m::Module, e::Any) ╎ ╎ ╎ ╎ 73 @Quiqbox/…test.jl:7 top-level scope ╎ ╎ ╎ ╎ ╎ 73 @Test/…/Test.jl:1961 macro expansion ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/…st.jl:273 macro expansion ╎ ╎ ╎ ╎ ╎ 73 @Suppressor/…jl:165 macro expansion ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/…t.jl:274 macro expansion ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/…k.jl:950 kwcall(::@NamedTuple{printIn… ╎ ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/…k.jl:955 #runHartreeFock#311 ╎ ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/….jl:958 runHartreeFock ╎ ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/….jl:965 #runHartreeFock#312 ╎ ╎ ╎ ╎ ╎ ╎ 73 @Quiqbox/…jl:969 runHartreeFock ╎ ╎ ╎ ╎ ╎ ╎ 7 @Quiqbox/…jl:973 runHartreeFock(systemInfo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 7 @Quiqbox/…jl:444 MultiOrbitalData ╎ ╎ ╎ ╎ ╎ ╎ ╎ 7 @Quiqbox/…jl:449 MultiOrbitalData(orbita… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 7 @Quiqbox/…jl:420 cacheOrbitalData! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:425 cacheOrbitalData!(::T… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:315 FieldIndexBox ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:176 (EncodedDict{Quiqbo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LRUCache/…l:23 LRU ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LRUCache/…l:26 _ ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ct.jl:572 convert ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ct.jl:92 Dict{Quiqbox.Ega… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ct.jl:194 sizehint! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…ct.jl:201 #sizehint!#298 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…ct.jl:151 rehash!(h::Dict… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ot.jl:615 GenericMemory ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Quiqbox/…jl:430 cacheOrbitalData!(::T… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:306 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:306 #mapreduce#270 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:489 reduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:489 #reduce#271 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:305 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 5 @Base/…ce.jl:305 #mapreduce#269 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 5 @Base/…ce.jl:173 mapfoldl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 5 @Base/…ce.jl:173 #mapfoldl#265 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 5 @Base/…ce.jl:42 mapfoldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 5 @Base/…ce.jl:46 foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 2 @Base/…ce.jl:56 _foldl_impl(op::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 2 @Base/…ce.jl:98 MappingRF ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 2 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 2 @Quiqbox/…jl:431 #208 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 2 @Quiqbox/…jl:408 prepareOrbitalP… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 2 @Base/…im.jl:332 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 2 @Base/…im.jl:332 mapreduce(f::Fu… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 2 @Base/…ay.jl:3544 map(f::Functio… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 2 @Base/…ay.jl:828 collect(itr::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 2 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +15 2 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +16 2 @Quiqbox/…jl:409 (::Quiqbox.var"… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +17 2 @Quiqbox/…jl:385 preparePrimOrbP… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +18 2 @Quiqbox/…jl:348 indexGetOrbCore… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +19 2 @Quiqbox/…jl:106 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +20 1 @Quiqbox/…jl:110 unpackFunc!(f::… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +21 1 @Quiqbox/…jl:445 unpackFieldFunc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +20 1 @Quiqbox/…jl:111 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +21 1 @Quiqbox/…jl:1268 locateParam!(p… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +22 1 @Base/…le.jl:263 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +23 1 @Base/…le.jl:382 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +24 1 @Quiqbox/…jl:1272 #locateParam!#… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +25 1 @Base/…ay.jl:3390 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +26 1 @Base/…ay.jl:763 collect_similar ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +27 1 @Base/…ay.jl:858 _collect(c::Vec… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +28 1 @Base/…ay.jl:864 collect_to_with… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +29 1 @Base/…ay.jl:886 collect_to!(des… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +30 1 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +31 1 @Quiqbox/…jl:1272 (::Quiqbox.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +32 1 @Quiqbox/…jl:1227 locateParamCor… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +33 1 @Base/…ay.jl:2500 findfirst ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +34 1 @Base/…ay.jl:2449 findnext(testf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +35 1 @Quiqbox/…jl:1227 (::Quiqbox.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +36 1 @Quiqbox/…jl:566 compareObj ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +37 1 @Quiqbox/…jl:756 markObj 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +38 1 @Quiqbox/…jl:728 Quiqbox.ParamMa… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 3 @Base/…ce.jl:60 _foldl_impl(op::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 3 @Base/…ce.jl:98 MappingRF ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 3 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 3 @Quiqbox/…jl:431 #208 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 3 @Quiqbox/…jl:408 prepareOrbitalP… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 3 @Base/…im.jl:332 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 3 @Base/…im.jl:332 mapreduce(f::Fu… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 3 @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… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +18 1 @Quiqbox/…jl:348 indexGetOrbCore… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +19 1 @Quiqbox/…jl:106 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +20 1 @Quiqbox/…jl:111 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +21 1 @Quiqbox/…jl:1268 locateParam!(p… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +22 1 @Base/…le.jl:263 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +23 1 @Base/…le.jl:382 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +24 1 @Quiqbox/…jl:1272 #locateParam!#… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +25 1 @Base/…ay.jl:3390 map ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +26 1 @Base/…ay.jl:763 collect_similar ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +27 1 @Base/…ay.jl:858 _collect(c::Vec… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +28 1 @Base/…ay.jl:864 collect_to_with… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +29 1 @Base/…ay.jl:886 collect_to!(des… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +30 1 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +31 1 @Quiqbox/…jl:1272 (::Quiqbox.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +32 1 @Quiqbox/…jl:1227 locateParamCor… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +33 1 @Base/…ay.jl:2500 findfirst ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +34 1 @Base/…ay.jl:2449 findnext(testf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +35 1 @Quiqbox/…jl:1227 (::Quiqbox.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +36 1 @Quiqbox/…jl:566 compareObj ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +37 1 @Quiqbox/…jl:756 markObj ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +38 1 @Quiqbox/…jl:736 Quiqbox.ParamMa… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +39 1 @Quiqbox/…jl:356 Identifier ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +40 1 @Quiqbox/…jl:323 backupIdentifier ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +41 1 @LRUCache/…l:159 get!(default::Q… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +42 1 @Base/…ay.jl:436 getindex 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +43 1 @Base/…ot.jl:676 Array ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 2 @Base/…ay.jl:838 collect(itr::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 2 @Base/…ay.jl:864 collect_to_with… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +15 2 @Base/…ay.jl:886 collect_to!(des… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +16 2 @Base/…or.jl:48 iterate ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +17 2 @Base/…or.jl:37 #Generator##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +18 2 @Quiqbox/…jl:409 (::Quiqbox.var"… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +19 2 @Quiqbox/…jl:385 preparePrimOrbP… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +20 2 @Quiqbox/…jl:348 indexGetOrbCore… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +21 2 @Quiqbox/…jl:106 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +22 1 @Quiqbox/…jl:110 unpackFunc!(f::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +23 1 @Quiqbox/…jl:443 unpackFieldFunc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +24 1 @Quiqbox/…jl:452 genParamMapper 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +25 1 @Quiqbox/…jl:456 genParamMapper(… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +22 1 @Quiqbox/…jl:113 unpackFunc!(f::… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:435 cacheOrbitalData!(::T… ╎ ╎ ╎ ╎ ╎ ╎ 5 @Quiqbox/…jl:994 runHartreeFock(systemInfo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:185 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:823 computeOrbDataIntegral ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:828 computeOrbDataIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:220 initializeOrbIntegral ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:213 initializeOrbIntegral ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:37 OrbitalIntegrationCo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LRUCache/…l:23 LRU ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LRUCache/…l:26 _ ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ct.jl:572 convert ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ct.jl:92 Dict{Tuple{Quiqb… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ct.jl:194 sizehint! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…ct.jl:201 #sizehint!#298 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…ct.jl:148 rehash!(h::Dict… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ot.jl:615 GenericMemory ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:830 computeOrbDataIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:755 evalOrbIntegralInfo! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:540 getOrbVectorIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:522 evalSetInteTensorEn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:463 getOrbLayoutIntegr… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:408 getIntegralValue!… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:797 evaluateIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:683 computePGTOrbIn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:180 computePGTOrbOv… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:144 computeAxialPGT… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @LRUCache/…l:117 get ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ck.jl:333 lock(f::LRUCach… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…mt.jl:78 lock(l::Base.Thr… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…mt.jl:91 trylock 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…on.jl:637 == ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:187 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:807 evalOrbIntegralInfo! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:765 evalOrbIntegralInfo!(o… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:777 evalOrbIntegralInfo!(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:755 evalOrbIntegralInfo! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:540 getOrbVectorIntegra… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:522 evalSetInteTensorE… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:463 getOrbLayoutInteg… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:408 getIntegralValue… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:797 evaluateIntegra… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:715 computePGTOrbIn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:507 computePGTOrbOn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Quiqbox/…jl:483 getInitialBuffe… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @LRUCache/…l:215 setindex!(lru::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…ck.jl:335 lock(f::LRUCach… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @LRUCache/…l:236 (::LRUCache.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:190 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:823 computeOrbDataIntegral ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:830 computeOrbDataIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:755 evalOrbIntegralInfo! ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:572 getOrbVectorIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:522 evalSetInteTensorEn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:492 getOrbLayoutIntegr… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:408 getIntegralValue!… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:797 evaluateIntegral… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:727 computePGTOrbIn… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Quiqbox/…jl:642 computePGTOrbTw… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:483 getInitialBuffe… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @LRUCache/…l:215 setindex!(lru::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ck.jl:335 lock(f::LRUCach… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @LRUCache/…l:238 (::LRUCache.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @LRUCache/…l:246 _unsafe_resize! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @LRUCache/…l:249 _unsafe_resize!… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @Base/…ct.jl:584 pop! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Base/…ct.jl:250 ht_keyindex(h::… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…ls.jl:396 getindex ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:191 initializeHartreeFock(co… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:40 getOrthonormalization ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:991 sqrt ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:992 sqrt(A::LinearAl… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:58 eigen ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:59 #eigen#255 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:63 _eigen ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:65 #_eigen#256 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:22 eigen! ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @LinearAlgebra/…:28 #eigen!#254 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @LinearAlgebra/…:5386 syevr!(job… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @LinearAlgebra/…:343 checksquare 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ls.jl:10 size ╎ ╎ ╎ ╎ ╎ ╎ 6 @Quiqbox/…jl:1006 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:9 println(::String, ::Symbol… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:46 print(::Base.PipeEndpoin… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:239 print(io::Base.PipeEnd… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:237 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1135 unsafe_write(s::Bas… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:55 iolock_begin ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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 @Base/…am.jl:715 uv_readcb(handle… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:697 (::Base.var"#re… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…on.jl:159 notify ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…on.jl:159 notify ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…on.jl:159 #notify#387 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…on.jl:165 notify(c::Base.… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…sk.jl:1043 schedule ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…sk.jl:1056 schedule(t::Ta… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…sk.jl:992 enq_work(t::Tas… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:123 alignNumSign(c::Float6… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:108 alignNum(x::Float64,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Base/…ot.jl:494 EvalInto ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Base/…ot.jl:489 eval(m::Module, e… 4╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Base/…nd.jl:24 fl_lower(ex::Expr… ╎ ╎ ╎ ╎ ╎ ╎ 51 @Quiqbox/…jl:1023 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1060 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:538 initializeSCF(::UOHartr… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…st.jl:1123 copy(bc::Base.Broadc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…le.jl:65 ntuple 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1066 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1229 getErrorNrms ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:305 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:305 #mapreduce#269 ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:173 mapfoldl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:173 #mapfoldl#265 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:42 mapfoldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:46 foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:66 _foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…rs.jl:608 afoldl(::Base.M… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ce.jl:98 MappingRF ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:1232 #getErrorNrms#… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +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:1295 getEresidual(F… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @LinearAlgebra/…:1375 * ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @LinearAlgebra/…:1379 _tri_matmul ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @LinearAlgebra/…:1387 _tri_matmu… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @LinearAlgebra/…:141 * ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +12 1 @Base/…ay.jl:407 similar ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +13 1 @Base/…ot.jl:689 Array ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +14 1 @Base/…ot.jl:679 Array ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +15 1 @Base/…ot.jl:632 new_as_memoryref 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +16 1 @Base/…ot.jl:615 GenericMemory 1╎ ╎ ╎ ╎ ╎ ╎ ╎ 4 @Quiqbox/…jl:1099 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:9 println(::String, ::Strin… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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 ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Quiqbox/…jl:108 alignNum(x::Float64, … ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ot.jl:494 EvalInto 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…ot.jl:489 eval(m::Module, e:… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…nd.jl:24 fl_lower(ex::Expr,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1112 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:5 println(x::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 ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1127 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:8 print(::Char, ::String, :… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:46 print(::Base.PipeEndpoi… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ar.jl:279 print ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/io.jl:885 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1188 write(s::Base.Pipe… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/io.jl:823 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/io.jl:817 unsafe_write(s::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/io.jl:819 unsafe_write ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1150 unsafe_write(s… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…am.jl:1065 uv_write(s::Ba… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…am.jl:1110 uv_write_async… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1134 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:1065 uv_write(s::Base.… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…am.jl:1110 uv_write_async(s… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Quiqbox/…jl:1144 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Quiqbox/…jl:1359 (::Quiqbox.var"#xDIISc… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…st.jl:893 materialize ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…st.jl:1123 copy ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…le.jl:65 ntuple ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…le.jl:68 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…st.jl:1123 #copy##0 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…st.jl:671 _broadcast_getind… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Base/…st.jl:698 _broadcast_getin… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 17 @Quiqbox/…jl:1326 xDIIScore!(mDI… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 17 @Quiqbox/…jl:1479 constraintSolv… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 4 @Quiqbox/…jl:1420 LBFGSBsolver!(… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…am.jl:90 close(s::IOStrea… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 3 @Base/…am.jl:1273 (::Base.Redire… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 3 @Base/…am.jl:306 open 3╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 3 @Base/…am.jl:324 open(fname::Str… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 12 @Quiqbox/…jl:1421 LBFGSBsolver!(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 12 @LBFGSB/….jl:140 kwcall(::@Named… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 2 @LBFGSB/….jl:142 #lbfgsb#3 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 2 @LBFGSB/….jl:132 _opt_bounds(n::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @LBFGSB/….jl:21 LBFGSB.L_BFGS_B(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…ay.jl:622 zeros ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @Base/…ay.jl:626 zeros ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Base/…ot.jl:688 Array ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…ot.jl:675 Array 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @Base/…ot.jl:615 GenericMemory ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @LBFGSB/….jl:22 LBFGSB.L_BFGS_B(… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…ay.jl:622 zeros ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @Base/…ay.jl:626 zeros ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Base/…ot.jl:688 Array ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…ot.jl:675 Array 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +11 1 @Base/…ot.jl:615 GenericMemory ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 10 @LBFGSB/….jl:144 #lbfgsb#3 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 10 @LBFGSB/….jl:31 kwcall(::@NamedT… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 8 @LBFGSB/….jl:58 (::LBFGSB.L_BFGS… 7╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 8 @LBFGSB/….jl:74 setulb(n::Int64,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 2 @LBFGSB/….jl:62 (::LBFGSB.L_BFGS… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 2 @Quiqbox/…jl:1406 (::Quiqbox.var… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @Base/…th.jl:38 + ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Base/…th.jl:6 _broadcast_preser… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…st.jl:883 broadcast_prese… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @LinearAlgebra/…:1045 dot(x::Vec… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @Base/…op.jl:0 macro expansion ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Quiqbox/…jl:1424 LBFGSBsolver!(… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…am.jl:1265 (::Base.Redire… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 9 @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 ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Quiqbox/…jl:122 alignNumSign ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Quiqbox/…jl:123 alignNumSign(c::Float… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Quiqbox/…jl:108 alignNum(x::Float64… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Base/…rs.jl:980 |> ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Base/…ot.jl:494 EvalInto 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 8 @Base/…ot.jl:489 eval(m::Module, … 7╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 7 @Base/…nd.jl:24 fl_lower(ex::Exp… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 14 @Quiqbox/…jl:1162 runHartreeFockCore(conf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:8 print(::String, ::String,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:46 print(::Base.PipeEndpoi… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:239 print ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…io.jl:237 write ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…am.jl:1150 unsafe_write(s::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 2 @Base/…am.jl:1077 uv_write(s::Base.… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1233 wait() 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:133 process_events ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1237 wait() ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:1209 trypoptask(W::B… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…sk.jl:930 popfirst!(W::Ba… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 12 @Base/…ot.jl:489 eval(m::Module, e:… 11╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 11 @Base/…nd.jl:24 fl_lower(ex::Expr,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…uv.jl:133 process_events ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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:1027 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:809 Quiqbox.HFfinalInfo(vars… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:209 nucRepulsion ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:202 nucRepulsion(nuc::Memo… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:717 norm ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:630 norm2 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:576 generic_norm2(x… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:628 normInf ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @LinearAlgebra/…:566 generic_normI… ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:305 mapreduce ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ce.jl:305 #mapreduce#269 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +1 1 @Base/…ce.jl:173 mapfoldl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +2 1 @Base/…ce.jl:173 #mapfoldl#265 ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +3 1 @Base/…ce.jl:42 mapfoldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +4 1 @Base/…ce.jl:46 foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +5 1 @Base/…ce.jl:66 _foldl_impl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +6 1 @Base/…rs.jl:607 afoldl ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +7 1 @Base/…ce.jl:98 MappingRF ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +8 1 @LinearAlgebra/…:753 norm ╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +9 1 @LinearAlgebra/…:753 norm 1╎ ╎ ╎ ╎ ╎ ╎ ╎ ╎ +10 1 @Base/…at.jl:698 abs ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1033 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:108 alignNum(x::Float64, l… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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, … ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1034 runHartreeFock(systemInf… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:79 alignNum ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:108 alignNum(x::Float64, l… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 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, … ╎ ╎ ╎ ╎ ╎ ╎ 1 @Quiqbox/…jl:1038 runHartreeFock(systemInf… 1╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…io.jl:9 println(::String, ::String… Task 0x0000746067eea770 Total snapshots: 1. Utilization: 100% ╎1 @Base/…adingconstructs.jl:177 (::Base.Threads.var"#threading_run##0#thread… ╎ 1 @Base/…dingconstructs.jl:243 #DIIScore##0 ╎ 1 @Base/…dingconstructs.jl:276 (::Quiqbox.var"#DIIScore##0#DIIScore##1"{Qu… ╎ 1 @Quiqbox/…artreeFock.jl:1306 macro expansion ╎ 1 @Quiqbox/…artreeFock.jl:1295 getEresidual(F::Matrix{Float64}, D::Matri… ╎ 1 @LinearAlgebra/…mul.jl:1375 * ╎ ╎ 1 @LinearAlgebra/…mul.jl:1379 _tri_matmul ╎ ╎ 1 @LinearAlgebra/…mul.jl:1387 _tri_matmul(A::Matrix{Float64}, B::Matr… ╎ ╎ 1 @LinearAlgebra/…mul.jl:141 * ╎ ╎ 1 @LinearAlgebra/…ul.jl:270 mul! ╎ ╎ 1 @LinearAlgebra/…ul.jl:302 mul! ╎ ╎ ╎ 1 @LinearAlgebra/…l.jl:333 _mul! ╎ ╎ ╎ 1 @LinearAlgebra/…l.jl:511 generic_matmatmul_wrapper!(C::Matrix{… ╎ ╎ ╎ 1 @LinearAlgebra/…l.jl:531 _syrk_herk_gemm_wrapper! ╎ ╎ ╎ 1 @LinearAlgebra/….jl:905 gemm_wrapper! ====================================================================================== 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_52783.1 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 0x000073f061c41e10 Total snapshots: 443. Utilization: 0% ╎443 @Base/task.jl:1168 wait_forever() 442╎ 443 @Base/task.jl:1246 wait() ===== 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 2.691934 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 0.250570 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 ===== [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_52783.1 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: 21553725 (Pool: 21552979; Big: 746); GC: 17 [68] signal 15: Terminated in expression starting at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/HartreeFock-test.jl:5 _ZN4llvm19getAllocationFamilyEPKNS_5ValueEPKNS_17TargetLibraryInfoE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm16InstCombinerImpl14visitAllocSiteERNS_11InstructionE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm16InstCombinerImpl13visitCallBaseERNS_8CallBaseE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm16InstCombinerImpl13visitCallInstERNS_8CallInstE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm16InstCombinerImpl3runEv at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZL31combineInstructionsOverFunctionRN4llvm8FunctionERNS_19InstructionWorklistEPNS_9AAResultsERNS_15AssumptionCacheERNS_17TargetLibraryInfoERNS_19TargetTransformInfoERNS_13DominatorTreeERNS_25OptimizationRemarkEmitterEPNS_18BlockFrequencyInfoEPNS_21BranchProbabilityInfoEPNS_18ProfileSummaryInfoERKNS_18InstCombineOptionsE at /opt/julia/bin/../lib/julia/libLLVM.so.20.1jl (unknown line) _ZN4llvm15InstCombinePass3runERNS_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 #HFconfig#310 at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:901 HFconfig at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:894 [inlined] HFconfig at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/src/HartreeFock.jl:894 unknown function (ip: 0x746081523d83) 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:318 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:1961 [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:3124 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3184 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_65787.1 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:1961 [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:1961 [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:3124 _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 _include at ./loading.jl:3184 include at ./Base.jl:310 IncludeInto at ./Base.jl:311 jfptr_IncludeInto_65787.1 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:577 jfptr__start_62300.1 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: 0x7460a314c249) 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: 7732189698 (Pool: 7732186345; Big: 3353); GC: 15416 PkgEval terminated after 2723.57s: test duration exceeded the time limit