Package evaluation to test AiidaDFTK on Julia 1.13.0-alpha2.30 (5abf758bb1*) started at 2026-01-09T14:09:57.379 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.57s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [26386dbc] + AiidaDFTK v0.2.1 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.21.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.43 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.1 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.22.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.31 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.6 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.30 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.20 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.3 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.13 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.15.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.3.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.2 [66e17ffc] + Libxc v0.3.20 ⌃ [d3d80556] + LineSearches v7.5.1 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 ⌅ [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.13.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [5751a51d] + PseudoPotentialData v0.2.4 ⌅ [cb339c56] + PseudoPotentialIO v0.1.1 [43287f4e] + PtrArrays v1.3.0 [c84ed2f1] + Ratios v0.4.5 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.10 [431bcebd] + SciMLPublic v1.0.1 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 [f761d5c5] + Spglib v1.0.1 [aedffcd0] + Static v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.9 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [1986cc42] + Unitful v1.27.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.1.0+0 [76a88914] + CUDA_Runtime_jll v0.19.2+0 [f5851436] + FFTW_jll v3.3.11+0 ⌃ [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+2 [a56a6d9d] + Libxc_jll v7.0.0+2 [856f044c] + MKL_jll v2025.2.0+0 [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.9+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.1+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 [ac4a9f1e] + spglib_jll v2.7.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [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 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [f489334b] + StyledStrings v1.11.0 [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 v8.16.0+0 [e37daf67] + LibGit2_jll v1.9.1+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 v10.46.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.67.1+0 [3f19e933] + p7zip_jll v17.7.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 17.26s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 555.26s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_OVkExq/Project.toml` [26386dbc] AiidaDFTK v0.2.1 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.20 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.16 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.27.0 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_OVkExq/Manifest.toml` [47edcb42] ADTypes v1.21.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.43 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.1 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.22.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.6 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.30 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.20 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.3 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.13 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.3 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.1 [1a297f60] FillArrays v1.15.0 [6a86dc24] FiniteDiff v2.29.0 [f6369f11] ForwardDiff v1.3.1 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [076d061b] HashArrayMappedTries v0.2.0 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.16.2 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.6 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.2 [66e17ffc] Libxc v0.3.20 ⌃ [d3d80556] LineSearches v7.5.1 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [3da0fdf6] MPIPreferences v0.1.11 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 ⌅ [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [429524aa] Optim v1.13.3 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [eebad327] PkgVersion v0.3.3 [f27b6e38] Polynomials v4.1.0 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.1 [5751a51d] PseudoPotentialData v0.2.4 ⌅ [cb339c56] PseudoPotentialIO v0.1.1 [43287f4e] PtrArrays v1.3.0 [c84ed2f1] Ratios v0.4.5 [3cdcf5f2] RecipesBase v1.3.4 [189a3867] Reexport v1.2.2 [ae029012] Requires v1.3.1 [f2b01f46] Roots v2.2.10 [431bcebd] SciMLPublic v1.0.1 [7e506255] ScopedValues v1.5.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.2 [276daf66] SpecialFunctions v2.6.1 [f761d5c5] Spglib v1.0.1 [aedffcd0] Static v1.3.1 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.16 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.8.0 [2913bbd2] StatsBase v0.34.9 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.29 [3bb67fe8] TranscodingStreams v0.11.3 [1986cc42] Unitful v1.27.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.1.0+0 [76a88914] CUDA_Runtime_jll v0.19.2+0 [f5851436] FFTW_jll v3.3.11+0 ⌅ [0234f1f7] HDF5_jll v1.14.6+0 ⌃ [e33a78d0] Hwloc_jll v2.12.1+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v7.0.0+2 [a56a6d9d] Libxc_jll v7.0.0+2 [856f044c] MKL_jll v2025.2.0+0 [7cb0a576] MPICH_jll v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.9+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.15.1+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+1 [ac4a9f1e] spglib_jll v2.7.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [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 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [1a1011a3] SharedArrays v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [f489334b] StyledStrings v1.11.0 [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 v8.16.0+0 [e37daf67] LibGit2_jll v1.9.1+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 v10.46.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.67.1+0 [3f19e933] p7zip_jll v17.7.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... ┌ Warning: The call to compilecache failed to create a usable precompiled cache file for AiidaDFTK [26386dbc-b74b-4d9a-b75a-41d28ada84fc] │ exception = Required dependency Base.PkgId(Base.UUID("1986cc42-f94f-5a68-af5c-568840ba703d"), "Unitful") failed to load from a cache file. └ @ Base loading.jl:2789 ┌ Warning: The call to compilecache failed to create a usable precompiled cache file for DFTK [acf6eb54-70d9-11e9-0013-234b7a5f5337] │ exception = Required dependency Base.PkgId(Base.UUID("76f85450-5226-5b5a-8eaa-529ad045b433"), "LibGit2") failed to load from a cache file. └ @ Base loading.jl:2789 ┌ Warning: The call to compilecache failed to create a usable precompiled cache file for PseudoPotentialData [5751a51d-ac76-4487-a056-413ecf6fbe19] │ exception = Required dependency Base.PkgId(Base.UUID("76f85450-5226-5b5a-8eaa-529ad045b433"), "LibGit2") failed to load from a cache file. └ @ Base loading.jl:2789 ┌ Warning: The call to compilecache failed to create a usable precompiled cache file for Spglib [f761d5c5-86db-4880-b97f-9680a7cccfb5] │ exception = Required dependency Base.PkgId(Base.UUID("ac4a9f1e-bdb2-5204-990c-47c8b2f70d4e"), "spglib_jll") failed to load from a cache file. └ @ Base loading.jl:2789 ┌ Warning: The call to compilecache failed to create a usable precompiled cache file for CrystallographyCore [80545937-1184-4bc9-b283-396e91386b5c] │ exception = Required dependency Base.PkgId(Base.UUID("6ec83bb0-ed9f-11e9-3b4c-2b04cb4e219c"), "StructEquality") failed to load from a cache file. └ @ Base loading.jl:2789 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.0001350663235194978 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.1. Julia Version 1.13.0-alpha2.30 Commit 5abf758bb1* (2026-01-08 13:19 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_OVkExq DFTK Version 0.7.20 Julia Version 1.13.0-alpha2.30 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (15, 15, 15), 3375 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Estimated memory usage (per MPI process): nonlocal projectors : 228KiB single ψ : 152KiB single ρ : 52.7KiB peak memory (SCF) : 1.29MiB Discretized Model(gga_x_pbe+gga_c_pbe, 3D): lattice (in Bohr) : [-2.71176 , 2.71176 , 2.71176 ] [2.71176 , -2.71176 , 2.71176 ] [2.71176 , 2.71176 , -2.71176 ] unit cell volume : 79.765 Bohr³ atoms : Fe atom potentials : ElementPsp(:Fe, "../Fe.upf") num. electrons : 16 spin polarization : collinear temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(gga_x_pbe, gga_c_pbe) Entropy() n Energy log10(ΔE) log10(Δρ) Magnet |Magn| α Diag Δtime --- --------------- --------- --------- ------ ------ ---- ---- ------ 1 -115.5038261178 0.21 1.250 1.250 0.80 5.5 101s 2 -116.7722738279 0.10 -0.16 1.500 1.500 0.80 2.0 86.6s 3 -117.1165533071 -0.46 -0.58 1.500 1.504 0.80 2.7 2.48s 4 -117.1404395586 -1.62 -0.82 1.500 1.502 0.80 2.0 1.17s 5 -117.1538597893 -1.87 -1.18 1.500 1.500 0.80 2.0 126ms 6 -117.1559879394 -2.67 -1.43 1.500 1.503 0.80 1.7 51.3ms 7 -117.1560963623 -3.96 -1.98 1.500 1.501 0.80 1.0 50.1ms 8 -117.1561415516 -4.34 -2.61 1.500 1.501 0.80 1.0 49.3ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 236s / 86.7% 7.90GiB / 84.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 193s 94.2% 193s 6.41GiB 96.0% 6.41GiB save_scfres 8 58.6s 28.7% 7.32s 823MiB 12.0% 103MiB energy_hamiltonian 9 39.4s 19.3% 4.38s 1.09GiB 16.3% 124MiB ene_ops 9 33.3s 16.3% 3.70s 951MiB 13.9% 106MiB ene_ops: xc 9 12.9s 6.3% 1.44s 400MiB 5.9% 44.5MiB ene_ops: hartree 9 2.06s 1.0% 229ms 23.0MiB 0.3% 2.56MiB ene_ops: kinetic 9 254ms 0.1% 28.2ms 2.28MiB 0.0% 260KiB ene_ops: nonlocal 9 1.94ms 0.0% 216μs 770KiB 0.0% 85.6KiB ene_ops: local 9 252μs 0.0% 28.0μs 518KiB 0.0% 57.5KiB LOBPCG 48 24.0s 11.7% 500ms 786MiB 11.5% 16.4MiB DftHamiltonian multiplication 155 5.46s 2.7% 35.2ms 149MiB 2.2% 0.96MiB nonlocal 155 1.14s 0.6% 7.37ms 41.5MiB 0.6% 274KiB local 1.76k 511ms 0.2% 290μs 17.0MiB 0.2% 9.86KiB Update residuals 155 1.54s 0.8% 9.94ms 37.2MiB 0.5% 246KiB preconditioning 155 486ms 0.2% 3.14ms 21.0MiB 0.3% 139KiB rayleigh_ritz 107 32.8ms 0.0% 307μs 6.31MiB 0.1% 60.4KiB ortho! X vs Y 166 23.5ms 0.0% 142μs 8.64MiB 0.1% 53.3KiB ortho! 354 14.4ms 0.0% 40.6μs 5.31MiB 0.1% 15.4KiB ortho! 48 2.98ms 0.0% 62.1μs 711KiB 0.0% 14.8KiB energy 8 4.87s 2.4% 609ms 101MiB 1.5% 12.6MiB ene_ops: nonlocal 8 827ms 0.4% 103ms 25.2MiB 0.4% 3.15MiB ene_ops: xc 8 36.7ms 0.0% 4.59ms 38.1MiB 0.6% 4.77MiB ene_ops: kinetic 8 21.6ms 0.0% 2.70ms 163KiB 0.0% 20.3KiB ene_ops: hartree 8 1.15ms 0.0% 144μs 2.13MiB 0.0% 272KiB ene_ops: local 8 252μs 0.0% 31.5μs 460KiB 0.0% 57.5KiB KerkerDosMixing 8 4.47s 2.2% 559ms 90.7MiB 1.3% 11.3MiB KerkerMixing 8 2.94s 1.4% 368ms 82.7MiB 1.2% 10.3MiB enforce_real! 16 1.29ms 0.0% 80.4μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.34s 1.1% 334ms 76.9MiB 1.1% 11.0MiB compute_density 8 1.24s 0.6% 155ms 37.8MiB 0.6% 4.72MiB symmetrize_ρ 8 121ms 0.1% 15.1ms 5.89MiB 0.1% 754KiB ortho_qr 12 2.05ms 0.0% 171μs 670KiB 0.0% 55.8KiB compute_forces 1 6.99s 3.4% 6.99s 155MiB 2.3% 155MiB forces: local 1 85.5ms 0.0% 85.5ms 639KiB 0.0% 639KiB forces: xc 1 11.0ms 0.0% 11.0ms 5.17MiB 0.1% 5.17MiB forces: nonlocal 1 4.85ms 0.0% 4.85ms 1.59MiB 0.0% 1.59MiB save_scfres 2 4.88s 2.4% 2.44s 117MiB 1.7% 58.3MiB PlaneWaveBasis 1 54.7ms 0.0% 54.7ms 3.29MiB 0.0% 3.29MiB Instantiation AtomicLocal 1 12.9ms 0.0% 12.9ms 469KiB 0.0% 469KiB enforce_real! 1 78.5μs 0.0% 78.5μs 384B 0.0% 384B Instantiation Xc 1 6.10ms 0.0% 6.10ms 564KiB 0.0% 564KiB enforce_real! 1 78.0μs 0.0% 78.0μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 3.77ms 0.0% 3.77ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 863μs 0.0% 863μs 4.77KiB 0.0% 4.77KiB precomp: Ewald 1 790μs 0.0% 790μs 2.80KiB 0.0% 2.80KiB build_kpoints 1 257μs 0.0% 257μs 296KiB 0.0% 296KiB Instantiation Hartree 1 157μs 0.0% 157μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 59.8μs 0.0% 59.8μs 432B 0.0% 432B Instantiation Kinetic 1 76.2μs 0.0% 76.2μs 43.8KiB 0.0% 43.8KiB Instantiation PspCorrection 1 60.3μs 0.0% 60.3μs 1.20KiB 0.0% 1.20KiB _check_kpoint_reduction 1 27.4μs 0.0% 27.4μs 0.00B 0.0% 0.00B Instantiation Entropy 1 7.70μs 0.0% 7.70μs 192B 0.0% 192B symmetry_operations 1 6.73ms 0.0% 6.73ms 82.5KiB 0.0% 82.5KiB _check_symmetries 1 219μs 0.0% 219μs 46.5KiB 0.0% 46.5KiB enforce_real! 2 169μs 0.0% 84.4μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.1. Julia Version 1.13.0-alpha2.30 Commit 5abf758bb1* (2026-01-08 13:19 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_OVkExq DFTK Version 0.7.20 Julia Version 1.13.0-alpha2.30 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/pseudo/load_psp.jl:92 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (24, 24, 24), 13824 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Estimated memory usage (per MPI process): nonlocal projectors : 193KiB single ψ : 154KiB single ρ : 108KiB peak memory (SCF) : 2.06MiB Discretized Model(lda_x+lda_c_pw, 3D): lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] [5.13155 , 0 , 5.13155 ] [5.13155 , 5.13155 , 0 ] unit cell volume : 270.26 Bohr³ atoms : Si₂ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") ElementPsp(:Si, "hgh/lda/si-q4") num. electrons : 8 spin polarization : none temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(lda_x, lda_c_pw) Entropy() n Energy log10(ΔE) log10(Δρ) α Diag Δtime --- --------------- --------- --------- ---- ---- ------ 1 -7.825267857369 -0.64 0.80 8.7 3.92s 2 -7.830772797534 -2.26 -1.09 0.80 1.0 2.08s 3 -7.832311860773 -2.81 -1.62 0.80 2.7 100ms 4 -7.832588328692 -3.56 -1.90 0.80 1.7 147ms 5 -7.832608719747 -4.69 -2.39 0.80 1.3 84.2ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 77.2s / 95.1% 2.86GiB / 95.3% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 64.7s 88.2% 64.7s 2.51GiB 92.3% 2.51GiB energy 1 22.7s 30.9% 22.7s 796MiB 28.6% 796MiB ene_ops: xc 1 5.07s 6.9% 5.07s 179MiB 6.4% 179MiB ene_ops: nonlocal 1 1.75s 2.4% 1.75s 93.3MiB 3.3% 93.3MiB ene_ops: kinetic 1 1.21s 1.7% 1.21s 47.9MiB 1.7% 47.9MiB ene_ops: hartree 1 972ms 1.3% 972ms 36.5MiB 1.3% 36.5MiB ene_ops: local 1 605μs 0.0% 605μs 1.49MiB 0.1% 1.49MiB Instantiation AtomicNonlocal 1 4.50s 6.1% 4.50s 221MiB 7.9% 221MiB Instantiation AtomicLocal 1 4.27s 5.8% 4.27s 173MiB 6.2% 173MiB enforce_real! 1 635μs 0.0% 635μs 384B 0.0% 384B Instantiation Ewald 1 4.23s 5.8% 4.23s 165MiB 5.9% 165MiB precomp: Ewald 1 2.25s 3.1% 2.25s 51.9MiB 1.9% 51.9MiB Instantiation Xc 1 3.69s 5.0% 3.69s 167MiB 6.0% 167MiB compute_density 1 2.20s 3.0% 2.20s 105MiB 3.8% 105MiB symmetrize_ρ 1 1.39s 1.9% 1.39s 62.4MiB 2.2% 62.4MiB Instantiation Hartree 1 1.12s 1.5% 1.12s 61.5MiB 2.2% 61.5MiB enforce_real! 1 416μs 0.0% 416μs 432B 0.0% 432B Instantiation Kinetic 1 718ms 1.0% 718ms 27.6MiB 1.0% 27.6MiB Instantiation PspCorrection 1 398ms 0.5% 398ms 14.6MiB 0.5% 14.6MiB build_kpoints 1 3.20ms 0.0% 3.20ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 202μs 0.0% 202μs 8.27KiB 0.0% 8.27KiB _check_kpoint_reduction 1 16.6μs 0.0% 16.6μs 0.00B 0.0% 0.00B self_consistent_field 1 6.36s 8.7% 6.36s 161MiB 5.8% 161MiB energy_hamiltonian 6 3.81s 5.2% 635ms 68.6MiB 2.5% 11.4MiB ene_ops 6 3.81s 5.2% 635ms 63.4MiB 2.3% 10.6MiB ene_ops: xc 6 2.46s 3.4% 410ms 49.7MiB 1.8% 8.28MiB ene_ops: hartree 6 4.00ms 0.0% 666μs 6.36MiB 0.2% 1.06MiB ene_ops: nonlocal 6 792μs 0.0% 132μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 551μs 0.0% 91.8μs 58.9KiB 0.0% 9.82KiB ene_ops: local 6 280μs 0.0% 46.7μs 1.28MiB 0.0% 219KiB energy 5 1.41s 1.9% 282ms 17.9MiB 0.6% 3.58MiB ene_ops: xc 5 21.7ms 0.0% 4.34ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 3.18ms 0.0% 637μs 5.30MiB 0.2% 1.06MiB ene_ops: nonlocal 5 786μs 0.0% 157μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 542μs 0.0% 108μs 50.7KiB 0.0% 10.1KiB ene_ops: local 5 247μs 0.0% 49.3μs 1.07MiB 0.0% 219KiB save_scfres 5 644ms 0.9% 129ms 14.2MiB 0.5% 2.83MiB LOBPCG 15 385ms 0.5% 25.6ms 32.0MiB 1.1% 2.13MiB DftHamiltonian multiplication 61 277ms 0.4% 4.54ms 7.52MiB 0.3% 126KiB local 525 268ms 0.4% 510μs 107KiB 0.0% 208B nonlocal 61 4.83ms 0.0% 79.2μs 334KiB 0.0% 5.47KiB ortho! X vs Y 77 15.7ms 0.0% 204μs 4.07MiB 0.1% 54.1KiB ortho! 156 8.27ms 0.0% 53.0μs 1.48MiB 0.1% 9.72KiB rayleigh_ritz 46 13.4ms 0.0% 292μs 1.76MiB 0.1% 39.2KiB Update residuals 61 3.54ms 0.0% 58.0μs 3.34MiB 0.1% 56.1KiB ortho! 15 1.60ms 0.0% 107μs 169KiB 0.0% 11.2KiB preconditioning 61 1.17ms 0.0% 19.1μs 19.6KiB 0.0% 328B compute_density 5 81.4ms 0.1% 16.3ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 65.9ms 0.1% 13.2ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 13.9ms 0.0% 2.79ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 13.7ms 0.0% 2.73ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 1.56ms 0.0% 313μs 2.11KiB 0.0% 432B Anderson acceleration 4 2.02ms 0.0% 506μs 2.65MiB 0.1% 678KiB ortho_qr 3 897μs 0.0% 299μs 443KiB 0.0% 148KiB save_scfres 2 2.05s 2.8% 1.03s 46.9MiB 1.7% 23.4MiB PlaneWaveBasis 1 253ms 0.3% 253ms 6.26MiB 0.2% 6.26MiB Instantiation AtomicLocal 1 3.57ms 0.0% 3.57ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 350μs 0.0% 350μs 384B 0.0% 384B Instantiation Ewald 1 1.76ms 0.0% 1.76ms 3.66KiB 0.0% 3.66KiB precomp: Ewald 1 1.75ms 0.0% 1.75ms 2.17KiB 0.0% 2.17KiB Instantiation AtomicNonlocal 1 1.22ms 0.0% 1.22ms 746KiB 0.0% 746KiB build_kpoints 1 560μs 0.0% 560μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 435μs 0.0% 435μs 218KiB 0.0% 218KiB enforce_real! 1 265μs 0.0% 265μs 432B 0.0% 432B Instantiation Xc 1 163μs 0.0% 163μs 5.95KiB 0.0% 5.95KiB Instantiation PspCorrection 1 63.0μs 0.0% 63.0μs 1.16KiB 0.0% 1.16KiB Instantiation Kinetic 1 41.5μs 0.0% 41.5μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 15.3μs 0.0% 15.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.68μs 0.0% 1.68μs 0.00B 0.0% 0.00B symmetry_operations 1 14.5ms 0.0% 14.5ms 74.1KiB 0.0% 74.1KiB _check_symmetries 1 136μs 0.0% 136μs 48.0KiB 0.0% 48.0KiB enforce_real! 1 320μs 0.0% 320μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 8m46.7s Testing AiidaDFTK tests passed Testing completed after 1476.39s PkgEval succeeded after 2084.68s