Package evaluation of AiidaDFTK on Julia 1.12.0-rc3 (7522b24014*) started at 2025-10-02T03:47:40.648 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.79s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.12/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.12/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 v7.20.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.29 [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 v0.7.17 [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 v0.7.8 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.2 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.28.1 [f6369f11] + ForwardDiff v1.2.1 [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 v0.2.4 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.1 [66e17ffc] + Libxc v0.3.20 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.1.0 [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 v2.5.1 ⌅ [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+0 [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 v2.14.4+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 v1.6.0 [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 v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.12.0 [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 v1.12.0 [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 v8.11.1+1 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.5.20 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.1+0 [bea87d4a] + SuiteSparse_jll v7.8.3+2 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.13.1+1 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.5.0+2 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 16.16s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 807.94s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_z3EObL/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.17 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.1.0 [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 v1.12.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.12.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_z3EObL/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 v7.20.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.29 [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 v0.7.17 [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 v0.7.8 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.2 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.14.0 [6a86dc24] FiniteDiff v2.28.1 [f6369f11] ForwardDiff v1.2.1 [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 v0.2.4 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.1 [66e17ffc] Libxc v0.3.20 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.1.0 [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 v2.5.1 ⌅ [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+0 [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 v2.14.4+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 v1.6.0 [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 v1.12.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.12.0 [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 v1.12.0 [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 v8.11.1+1 [e37daf67] LibGit2_jll v1.9.0+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.5.20 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.1+0 [bea87d4a] SuiteSparse_jll v7.8.3+2 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.13.1+1 [8e850ede] nghttp2_jll v1.64.0+1 [3f19e933] p7zip_jll v17.5.0+2 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... Precompiling packages... 9307.3 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 10 seconds. 23 already precompiled. ┌ 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/L4cBi/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/L4cBi/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/L4cBi/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/terms/xc.jl:39 Precompiling packages... 15349.5 ms ✓ HDF5 1 dependency successfully precompiled in 16 seconds. 41 already precompiled. Precompiling packages... 5996.2 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 6 seconds. 48 already precompiled. ┌ 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 1.12.0-rc3 Commit 7522b24014* (2025-09-26 07:42 UTC) Build Info: Note: This is an unofficial build, please report bugs to the project responsible for this build and not to the Julia project unless you can reproduce the issue using official builds available at https://julialang.org Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (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_z3EObL DFTK Version 0.7.17 Julia Version 1.12.0-rc3 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/L4cBi/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 -115.5038110245 0.21 1.250 1.250 0.80 5.3 96.0s 2 -116.7700969770 0.10 -0.16 1.500 1.500 0.80 2.0 75.0s 3 -117.1164846539 -0.46 -0.58 1.500 1.504 0.80 2.7 3.27s 4 -117.1406164816 -1.62 -0.82 1.500 1.502 0.80 2.0 420ms 5 -117.1538769684 -1.88 -1.18 1.500 1.500 0.80 2.0 192ms 6 -117.1559900866 -2.68 -1.44 1.500 1.503 0.80 1.7 101ms 7 -117.1560962143 -3.97 -1.98 1.500 1.501 0.80 1.2 91.8ms 8 -117.1561415545 -4.34 -2.61 1.500 1.501 0.80 1.0 107ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 221s / 85.8% 1.30GiB / 79.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 176s 92.8% 176s 0.96GiB 93.5% 0.96GiB save_scfres 8 51.4s 27.1% 6.42s 61.2MiB 5.8% 7.65MiB energy_hamiltonian 9 37.9s 20.0% 4.21s 215MiB 20.4% 23.9MiB ene_ops 9 32.4s 17.1% 3.60s 210MiB 19.9% 23.4MiB ene_ops: xc 9 11.3s 6.0% 1.26s 197MiB 18.6% 21.9MiB ene_ops: hartree 9 643ms 0.3% 71.5ms 2.55MiB 0.2% 290KiB ene_ops: kinetic 9 240ms 0.1% 26.6ms 198KiB 0.0% 22.0KiB ene_ops: nonlocal 9 2.45ms 0.0% 272μs 770KiB 0.1% 85.6KiB ene_ops: local 9 1.14ms 0.0% 126μs 518KiB 0.0% 57.5KiB LOBPCG 48 31.3s 16.5% 652ms 117MiB 11.1% 2.45MiB DftHamiltonian multiplication 155 5.52s 2.9% 35.6ms 11.4MiB 1.1% 75.1KiB nonlocal 155 1.95s 1.0% 12.6ms 2.88MiB 0.3% 19.0KiB local 1.77k 719ms 0.4% 407μs 520KiB 0.0% 301B Update residuals 155 2.42s 1.3% 15.6ms 3.94MiB 0.4% 26.0KiB preconditioning 155 723ms 0.4% 4.66ms 215KiB 0.0% 1.39KiB ortho! X vs Y 166 149ms 0.1% 898μs 13.8MiB 1.3% 85.1KiB ortho! 321 126ms 0.1% 392μs 9.11MiB 0.9% 29.1KiB rayleigh_ritz 107 55.6ms 0.0% 519μs 8.96MiB 0.8% 85.8KiB ortho! 107 15.5ms 0.0% 145μs 2.09MiB 0.2% 20.0KiB ortho! 48 6.78ms 0.0% 141μs 1.10MiB 0.1% 23.4KiB energy 8 5.71s 3.0% 714ms 49.4MiB 4.7% 6.18MiB ene_ops: nonlocal 8 1.48s 0.8% 185ms 965KiB 0.1% 121KiB ene_ops: xc 8 91.4ms 0.0% 11.4ms 38.2MiB 3.6% 4.77MiB ene_ops: kinetic 8 24.8ms 0.0% 3.10ms 164KiB 0.0% 20.5KiB ene_ops: hartree 8 2.69ms 0.0% 336μs 2.13MiB 0.2% 272KiB ene_ops: local 8 1000μs 0.0% 125μs 460KiB 0.0% 57.5KiB compute_density 8 3.15s 1.7% 394ms 6.51MiB 0.6% 834KiB symmetrize_ρ 8 134ms 0.1% 16.7ms 4.65MiB 0.4% 596KiB KerkerDosMixing 8 2.91s 1.5% 364ms 45.4MiB 4.3% 5.67MiB KerkerMixing 8 2.15s 1.1% 269ms 44.8MiB 4.2% 5.60MiB enforce_real! 16 2.36ms 0.0% 147μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.44s 1.3% 349ms 4.59MiB 0.4% 672KiB ortho_qr 12 2.35ms 0.0% 196μs 670KiB 0.1% 55.8KiB compute_forces 1 8.75s 4.6% 8.75s 62.2MiB 5.9% 62.2MiB forces: local 1 100ms 0.1% 100ms 490KiB 0.0% 490KiB forces: xc 1 16.8ms 0.0% 16.8ms 5.16MiB 0.5% 5.16MiB forces: nonlocal 1 6.60ms 0.0% 6.60ms 1.59MiB 0.2% 1.59MiB save_scfres 2 4.85s 2.6% 2.43s 2.70MiB 0.3% 1.35MiB PlaneWaveBasis 1 59.7ms 0.0% 59.7ms 3.28MiB 0.3% 3.28MiB Instantiation AtomicLocal 1 13.3ms 0.0% 13.3ms 466KiB 0.0% 466KiB enforce_real! 1 124μs 0.0% 124μs 384B 0.0% 384B Instantiation Xc 1 8.40ms 0.0% 8.40ms 561KiB 0.1% 561KiB enforce_real! 1 121μs 0.0% 121μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 6.56ms 0.0% 6.56ms 1.02MiB 0.1% 1.02MiB Instantiation Ewald 1 1.20ms 0.0% 1.20ms 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 1.14ms 0.0% 1.14ms 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 419μs 0.0% 419μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 226μs 0.0% 226μs 432B 0.0% 432B build_kpoints 1 240μs 0.0% 240μs 296KiB 0.0% 296KiB Instantiation PspCorrection 1 232μs 0.0% 232μs 4.38KiB 0.0% 4.38KiB Instantiation Kinetic 1 79.9μs 0.0% 79.9μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 41.5μs 0.0% 41.5μs 0.00B 0.0% 0.00B Instantiation Entropy 1 7.46μs 0.0% 7.46μs 192B 0.0% 192B symmetry_operations 1 9.39ms 0.0% 9.39ms 84.3KiB 0.0% 84.3KiB _check_symmetries 1 179μs 0.0% 179μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 234μs 0.0% 117μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/L4cBi/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 1.12.0-rc3 Commit 7522b24014* (2025-09-26 07:42 UTC) Build Info: Note: This is an unofficial build, please report bugs to the project responsible for this build and not to the Julia project unless you can reproduce the issue using official builds available at https://julialang.org Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (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_z3EObL DFTK Version 0.7.17 Julia Version 1.12.0-rc3 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/L4cBi/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 -7.825254730572 -0.64 0.80 8.3 5.54s 2 -7.830755278379 -2.26 -1.09 0.80 1.0 2.26s 3 -7.832313861969 -2.81 -1.62 0.80 3.7 225ms 4 -7.832588887373 -3.56 -1.91 0.80 1.0 120ms 5 -7.832608840845 -4.70 -2.42 0.80 1.0 136ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 112s / 95.7% 3.33GiB / 96.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 96.1s 89.9% 96.1s 3.11GiB 96.5% 3.11GiB energy 1 29.4s 27.5% 29.4s 926MiB 28.1% 926MiB ene_ops: xc 1 5.55s 5.2% 5.55s 211MiB 6.4% 211MiB ene_ops: nonlocal 1 2.43s 2.3% 2.43s 112MiB 3.4% 112MiB ene_ops: kinetic 1 1.57s 1.5% 1.57s 56.5MiB 1.7% 56.5MiB ene_ops: hartree 1 922ms 0.9% 922ms 40.1MiB 1.2% 40.1MiB ene_ops: local 1 783μs 0.0% 783μs 1.49MiB 0.0% 1.49MiB compute_density 1 7.89s 7.4% 7.89s 229MiB 6.9% 229MiB symmetrize_ρ 1 2.33s 2.2% 2.33s 70.7MiB 2.1% 70.7MiB Instantiation AtomicNonlocal 1 6.74s 6.3% 6.74s 269MiB 8.2% 269MiB Instantiation AtomicLocal 1 6.22s 5.8% 6.22s 195MiB 5.9% 195MiB enforce_real! 1 1.01ms 0.0% 1.01ms 384B 0.0% 384B Instantiation Ewald 1 5.54s 5.2% 5.54s 196MiB 5.9% 196MiB precomp: Ewald 1 3.26s 3.0% 3.26s 62.2MiB 1.9% 62.2MiB Instantiation Xc 1 4.50s 4.2% 4.50s 201MiB 6.1% 201MiB Instantiation Hartree 1 1.46s 1.4% 1.46s 71.3MiB 2.2% 71.3MiB enforce_real! 1 640μs 0.0% 640μs 432B 0.0% 432B Instantiation PspCorrection 1 927ms 0.9% 927ms 39.8MiB 1.2% 39.8MiB Instantiation Kinetic 1 847ms 0.8% 847ms 32.3MiB 1.0% 32.3MiB build_kpoints 1 66.8ms 0.1% 66.8ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 321μs 0.0% 321μs 8.86KiB 0.0% 8.86KiB _check_kpoint_reduction 1 17.2μs 0.0% 17.2μs 0.00B 0.0% 0.00B self_consistent_field 1 8.31s 7.8% 8.31s 100MiB 3.0% 100MiB energy_hamiltonian 6 5.34s 5.0% 891ms 20.4MiB 0.6% 3.40MiB ene_ops 6 5.33s 5.0% 889ms 15.1MiB 0.5% 2.52MiB ene_ops: xc 6 3.72s 3.5% 620ms 6.98MiB 0.2% 1.16MiB ene_ops: hartree 6 19.0ms 0.0% 3.16ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 2.27ms 0.0% 379μs 1.28MiB 0.0% 219KiB ene_ops: kinetic 6 967μs 0.0% 161μs 58.9KiB 0.0% 9.82KiB ene_ops: nonlocal 6 851μs 0.0% 142μs 125KiB 0.0% 20.8KiB energy 5 1.59s 1.5% 317ms 12.2MiB 0.4% 2.45MiB ene_ops: xc 5 29.7ms 0.0% 5.94ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 6.22ms 0.0% 1.24ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.60ms 0.0% 319μs 1.07MiB 0.0% 219KiB ene_ops: kinetic 5 899μs 0.0% 180μs 50.7KiB 0.0% 10.1KiB ene_ops: nonlocal 5 889μs 0.0% 178μs 125KiB 0.0% 24.9KiB save_scfres 5 604ms 0.6% 121ms 2.23MiB 0.1% 457KiB LOBPCG 15 546ms 0.5% 36.4ms 36.6MiB 1.1% 2.44MiB DftHamiltonian multiplication 60 388ms 0.4% 6.46ms 7.43MiB 0.2% 127KiB local 522 372ms 0.3% 712μs 106KiB 0.0% 208B nonlocal 60 5.31ms 0.0% 88.5μs 332KiB 0.0% 5.53KiB ortho! X vs Y 75 37.5ms 0.0% 500μs 6.51MiB 0.2% 88.9KiB ortho! 145 21.3ms 0.0% 147μs 3.30MiB 0.1% 23.3KiB rayleigh_ritz 45 26.0ms 0.0% 578μs 2.63MiB 0.1% 60.0KiB ortho! 45 10.5ms 0.0% 232μs 712KiB 0.0% 15.8KiB Update residuals 60 6.37ms 0.0% 106μs 3.32MiB 0.1% 56.7KiB preconditioning 60 4.21ms 0.0% 70.1μs 19.4KiB 0.0% 331B ortho! 15 2.85ms 0.0% 190μs 298KiB 0.0% 19.9KiB compute_density 5 129ms 0.1% 25.9ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 98.3ms 0.1% 19.7ms 5.83MiB 0.2% 1.17MiB Anderson acceleration 4 64.1ms 0.1% 16.0ms 2.68MiB 0.1% 685KiB KerkerDosMixing 5 22.2ms 0.0% 4.44ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 21.0ms 0.0% 4.21ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.80ms 0.0% 559μs 2.11KiB 0.0% 432B ortho_qr 3 898μs 0.0% 299μs 443KiB 0.0% 148KiB save_scfres 2 2.25s 2.1% 1.12s 9.84MiB 0.3% 4.92MiB PlaneWaveBasis 1 251ms 0.2% 251ms 6.42MiB 0.2% 6.42MiB Instantiation AtomicLocal 1 4.93ms 0.0% 4.93ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 524μs 0.0% 524μs 384B 0.0% 384B Instantiation Ewald 1 1.97ms 0.0% 1.97ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.93ms 0.0% 1.93ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.62ms 0.0% 1.62ms 746KiB 0.0% 746KiB build_kpoints 1 929μs 0.0% 929μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 875μs 0.0% 875μs 218KiB 0.0% 218KiB enforce_real! 1 537μs 0.0% 537μs 432B 0.0% 432B Instantiation Xc 1 178μs 0.0% 178μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 80.0μs 0.0% 80.0μs 1.48KiB 0.0% 1.48KiB Instantiation Kinetic 1 72.1μs 0.0% 72.1μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 18.3μs 0.0% 18.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.34μs 0.0% 3.34μs 0.00B 0.0% 0.00B symmetry_operations 1 17.4ms 0.0% 17.4ms 75.9KiB 0.0% 75.9KiB _check_symmetries 1 164μs 0.0% 164μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 508μs 0.0% 508μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m31.1s Testing AiidaDFTK tests passed Testing completed after 665.14s PkgEval succeeded after 1516.22s