Package evaluation to test AiidaDFTK on Julia 1.13.0-DEV.1307 (5a5fc987d0*) started at 2025-10-16T22:57:08.653 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 10.12s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.18.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.21.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.30 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.29 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.18 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.1 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.9 [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 v1.14.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.2.2 [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 v7.4.0 [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 v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [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 v1.5.0 [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 v1.0.0 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 ⌅ [f761d5c5] + Spglib v0.9.7 [aedffcd0] + Static v1.3.0 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.6 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.25.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.0.1+1 [76a88914] + CUDA_Runtime_jll v0.19.1+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 v4.3.1+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.0+0 [1317d2d5] + oneTBB_jll v2022.0.0+0 ⌅ [ac4a9f1e] + spglib_jll v2.1.0+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 v0.6.4 [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 v0.7.0 [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 v2025.9.9 [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 v17.6.0+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 16.22s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 523.02s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_bozjga/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.18 [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 v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.25.0 [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_bozjga/Manifest.toml` [47edcb42] ADTypes v1.18.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.21.0 [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 v0.5.30 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.29 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.18 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.1 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.9 [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 v1.14.0 [6a86dc24] FiniteDiff v2.29.0 [f6369f11] ForwardDiff v1.2.2 [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 v7.4.0 [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 v1.13.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [d96e819e] Parameters v0.12.3 [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 v1.5.0 [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 v1.0.0 [7e506255] ScopedValues v1.5.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.2 [276daf66] SpecialFunctions v2.6.1 ⌅ [f761d5c5] Spglib v0.9.7 [aedffcd0] Static v1.3.0 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.6 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.29 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.25.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.0.1+1 [76a88914] CUDA_Runtime_jll v0.19.1+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 v4.3.1+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.8+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.15.0+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+0 ⌅ [ac4a9f1e] spglib_jll v2.1.0+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 v0.6.4 [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 v0.7.0 [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 v2025.9.9 [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 v17.6.0+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: 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/N6gvd/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/N6gvd/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/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ 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: 0.2.0. Julia Version 1.13.0-DEV.1307 Commit 5a5fc987d0* (2025-10-14 08:05 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_bozjga DFTK Version 0.7.18 Julia Version 1.13.0-DEV.1307 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: 4.3.1+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: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/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 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 -115.5017270895 0.21 1.250 1.250 0.80 5.3 98.6s 2 -116.7726431145 0.10 -0.16 1.500 1.500 0.80 2.0 88.5s 3 -117.1162335309 -0.46 -0.58 1.500 1.504 0.80 2.7 2.84s 4 -117.1406733888 -1.61 -0.82 1.500 1.502 0.80 2.0 162ms 5 -117.1538186223 -1.88 -1.18 1.500 1.500 0.80 2.0 142ms 6 -117.1560322703 -2.65 -1.48 1.500 1.503 0.80 1.7 86.0ms 7 -117.1560920745 -4.22 -1.96 1.500 1.500 0.80 1.0 78.6ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 237s / 86.6% 3.23GiB / 87.6% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 191s 93.2% 191s 2.71GiB 95.8% 2.71GiB save_scfres 7 62.2s 30.3% 8.89s 679MiB 23.5% 97.1MiB energy_hamiltonian 8 37.1s 18.1% 4.64s 467MiB 16.1% 58.4MiB ene_ops 8 31.6s 15.4% 3.95s 437MiB 15.1% 54.6MiB ene_ops: xc 8 10.8s 5.3% 1.35s 186MiB 6.4% 23.2MiB ene_ops: hartree 8 591ms 0.3% 73.8ms 3.10MiB 0.1% 396KiB ene_ops: kinetic 8 257ms 0.1% 32.2ms 594KiB 0.0% 74.2KiB ene_ops: nonlocal 8 1.92ms 0.0% 240μs 673KiB 0.0% 84.1KiB ene_ops: local 8 615μs 0.0% 76.9μs 460KiB 0.0% 57.5KiB LOBPCG 42 32.5s 15.8% 773ms 555MiB 19.2% 13.2MiB DftHamiltonian multiplication 142 5.11s 2.5% 36.0ms 57.7MiB 2.0% 416KiB nonlocal 142 1.90s 0.9% 13.3ms 35.6MiB 1.2% 257KiB local 1.61k 664ms 0.3% 413μs 2.85MiB 0.1% 1.81KiB Update residuals 142 1.96s 1.0% 13.8ms 9.24MiB 0.3% 66.6KiB preconditioning 142 758ms 0.4% 5.34ms 21.0MiB 0.7% 151KiB ortho! X vs Y 158 89.6ms 0.0% 567μs 12.9MiB 0.4% 83.8KiB ortho! 337 53.4ms 0.0% 158μs 8.60MiB 0.3% 26.1KiB rayleigh_ritz 100 31.9ms 0.0% 319μs 6.02MiB 0.2% 61.7KiB ortho! 42 12.4ms 0.0% 296μs 913KiB 0.0% 21.7KiB energy 7 5.78s 2.8% 825ms 53.3MiB 1.8% 7.61MiB ene_ops: nonlocal 7 1.28s 0.6% 183ms 3.60MiB 0.1% 527KiB ene_ops: xc 7 53.9ms 0.0% 7.71ms 33.4MiB 1.2% 4.77MiB ene_ops: kinetic 7 22.8ms 0.0% 3.26ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.82ms 0.0% 261μs 1.86MiB 0.1% 272KiB ene_ops: local 7 637μs 0.0% 91.0μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.20s 1.6% 457ms 45.6MiB 1.6% 6.52MiB KerkerMixing 7 2.02s 1.0% 289ms 42.2MiB 1.5% 6.02MiB enforce_real! 14 1.72ms 0.0% 123μs 5.91KiB 0.0% 432B compute_density 7 2.98s 1.5% 426ms 18.8MiB 0.7% 2.69MiB symmetrize_ρ 7 119ms 0.1% 17.0ms 5.12MiB 0.2% 748KiB Anderson acceleration 6 2.61s 1.3% 435ms 19.8MiB 0.7% 3.31MiB ortho_qr 12 2.04ms 0.0% 170μs 670KiB 0.0% 55.8KiB compute_forces 1 9.44s 4.6% 9.44s 88.2MiB 3.0% 88.2MiB forces: local 1 113ms 0.1% 113ms 655KiB 0.0% 655KiB forces: nonlocal 1 36.3ms 0.0% 36.3ms 1.59MiB 0.1% 1.59MiB forces: xc 1 15.6ms 0.0% 15.6ms 5.18MiB 0.2% 5.18MiB save_scfres 2 4.44s 2.2% 2.22s 29.1MiB 1.0% 14.6MiB PlaneWaveBasis 1 58.7ms 0.0% 58.7ms 3.32MiB 0.1% 3.32MiB Instantiation AtomicLocal 1 13.2ms 0.0% 13.2ms 485KiB 0.0% 485KiB enforce_real! 1 114μs 0.0% 114μs 384B 0.0% 384B Instantiation Xc 1 8.59ms 0.0% 8.59ms 576KiB 0.0% 576KiB enforce_real! 1 106μs 0.0% 106μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.52ms 0.0% 4.52ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 910μs 0.0% 910μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 835μs 0.0% 835μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 278μs 0.0% 278μs 55.4KiB 0.0% 55.4KiB enforce_real! 1 114μs 0.0% 114μs 432B 0.0% 432B Instantiation PspCorrection 1 246μs 0.0% 246μs 4.33KiB 0.0% 4.33KiB build_kpoints 1 218μs 0.0% 218μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 77.0μs 0.0% 77.0μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 26.6μs 0.0% 26.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 6.05μs 0.0% 6.05μs 192B 0.0% 192B symmetry_operations 1 7.99ms 0.0% 7.99ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 156μs 0.0% 156μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 253μs 0.0% 126μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ 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: 0.2.0. Julia Version 1.13.0-DEV.1307 Commit 5a5fc987d0* (2025-10-14 08:05 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_bozjga DFTK Version 0.7.18 Julia Version 1.13.0-DEV.1307 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: 4.3.1+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/N6gvd/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 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 -7.825331824122 -0.64 0.80 8.3 5.53s 2 -7.830771145342 -2.26 -1.09 0.80 1.0 2.33s 3 -7.832311390123 -2.81 -1.62 0.80 3.3 185ms 4 -7.832586716420 -3.56 -1.89 0.80 1.0 262ms 5 -7.832608644104 -4.66 -2.39 0.80 1.7 166ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 95.0s / 94.4% 2.84GiB / 95.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 78.5s 87.6% 78.5s 2.55GiB 93.9% 2.55GiB energy 1 20.3s 22.7% 20.3s 797MiB 28.6% 797MiB ene_ops: xc 1 3.74s 4.2% 3.74s 184MiB 6.6% 184MiB ene_ops: nonlocal 1 1.90s 2.1% 1.90s 94.5MiB 3.4% 94.5MiB ene_ops: kinetic 1 1.46s 1.6% 1.46s 47.1MiB 1.7% 47.1MiB ene_ops: hartree 1 693ms 0.8% 693ms 36.4MiB 1.3% 36.4MiB ene_ops: local 1 730μs 0.0% 730μs 1.49MiB 0.1% 1.49MiB compute_density 1 7.01s 7.8% 7.01s 199MiB 7.2% 199MiB symmetrize_ρ 1 2.15s 2.4% 2.15s 62.8MiB 2.3% 62.8MiB Instantiation AtomicNonlocal 1 6.07s 6.8% 6.07s 228MiB 8.2% 228MiB Instantiation AtomicLocal 1 5.57s 6.2% 5.57s 172MiB 6.2% 172MiB enforce_real! 1 815μs 0.0% 815μs 384B 0.0% 384B Instantiation Ewald 1 5.01s 5.6% 5.01s 167MiB 6.0% 167MiB precomp: Ewald 1 3.01s 3.4% 3.01s 51.7MiB 1.9% 51.7MiB Instantiation Xc 1 3.72s 4.1% 3.72s 169MiB 6.1% 169MiB Instantiation Hartree 1 1.37s 1.5% 1.37s 61.3MiB 2.2% 61.3MiB enforce_real! 1 646μs 0.0% 646μs 432B 0.0% 432B Instantiation Kinetic 1 763ms 0.9% 763ms 27.5MiB 1.0% 27.5MiB Instantiation PspCorrection 1 653ms 0.7% 653ms 26.4MiB 0.9% 26.4MiB build_kpoints 1 3.42ms 0.0% 3.42ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 235μs 0.0% 235μs 8.31KiB 0.0% 8.31KiB _check_kpoint_reduction 1 17.1μs 0.0% 17.1μs 0.00B 0.0% 0.00B self_consistent_field 1 8.52s 9.5% 8.52s 140MiB 5.0% 140MiB energy_hamiltonian 6 5.38s 6.0% 897ms 52.2MiB 1.9% 8.71MiB ene_ops 6 5.37s 6.0% 896ms 47.0MiB 1.7% 7.84MiB ene_ops: xc 6 3.70s 4.1% 616ms 33.8MiB 1.2% 5.63MiB ene_ops: hartree 6 6.14ms 0.0% 1.02ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.02ms 0.0% 170μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 790μs 0.0% 132μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 758μs 0.0% 126μs 58.9KiB 0.0% 9.82KiB energy 5 1.68s 1.9% 336ms 17.3MiB 0.6% 3.46MiB ene_ops: local 5 26.8ms 0.0% 5.36ms 1.07MiB 0.0% 219KiB ene_ops: xc 5 26.2ms 0.0% 5.25ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.74ms 0.0% 1.15ms 5.30MiB 0.2% 1.06MiB ene_ops: nonlocal 5 892μs 0.0% 178μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 682μs 0.0% 136μs 50.7KiB 0.0% 10.1KiB save_scfres 5 844ms 0.9% 169ms 6.27MiB 0.2% 1.25MiB LOBPCG 15 455ms 0.5% 30.3ms 35.8MiB 1.3% 2.39MiB DftHamiltonian multiplication 61 349ms 0.4% 5.72ms 7.51MiB 0.3% 126KiB local 524 336ms 0.4% 642μs 106KiB 0.0% 208B nonlocal 61 4.76ms 0.0% 78.0μs 333KiB 0.0% 5.46KiB ortho! X vs Y 77 40.2ms 0.0% 523μs 6.33MiB 0.2% 84.2KiB ortho! 160 25.3ms 0.0% 158μs 3.20MiB 0.1% 20.5KiB rayleigh_ritz 46 13.5ms 0.0% 294μs 1.75MiB 0.1% 39.0KiB Update residuals 61 4.87ms 0.0% 79.8μs 3.33MiB 0.1% 56.0KiB preconditioning 61 3.43ms 0.0% 56.3μs 19.5KiB 0.0% 328B ortho! 15 2.88ms 0.0% 192μs 273KiB 0.0% 18.2KiB compute_density 5 112ms 0.1% 22.3ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 85.9ms 0.1% 17.2ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 35.2ms 0.0% 7.05ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 34.5ms 0.0% 6.90ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.60ms 0.0% 520μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.21ms 0.0% 1.05ms 2.67MiB 0.1% 684KiB ortho_qr 3 837μs 0.0% 279μs 443KiB 0.0% 148KiB save_scfres 2 2.37s 2.6% 1.18s 24.5MiB 0.9% 12.3MiB PlaneWaveBasis 1 262ms 0.3% 262ms 6.25MiB 0.2% 6.25MiB Instantiation AtomicLocal 1 4.31ms 0.0% 4.31ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 502μs 0.0% 502μs 384B 0.0% 384B Instantiation Ewald 1 1.94ms 0.0% 1.94ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.92ms 0.0% 1.92ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.49ms 0.0% 1.49ms 740KiB 0.0% 740KiB build_kpoints 1 827μs 0.0% 827μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 760μs 0.0% 760μs 218KiB 0.0% 218KiB enforce_real! 1 472μs 0.0% 472μs 432B 0.0% 432B Instantiation Xc 1 201μs 0.0% 201μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 85.2μs 0.0% 85.2μs 1.44KiB 0.0% 1.44KiB Instantiation Kinetic 1 65.9μs 0.0% 65.9μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 17.6μs 0.0% 17.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.65μs 0.0% 1.65μs 0.00B 0.0% 0.00B symmetry_operations 1 18.4ms 0.0% 18.4ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 193μs 0.0% 193μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 488μs 0.0% 488μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 8m58.9s Testing AiidaDFTK tests passed Testing completed after 618.7s PkgEval succeeded after 1185.72s