Package evaluation of AiidaDFTK on Julia 1.12.0-rc3 (7522b24014*) started at 2025-10-06T18:12:17.916 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.03s ################################################################################ # 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` Precompiling packages... 8251.8 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 8 seconds. 29 already precompiled. [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 v1.2.0 [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+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 23.72s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 937.33s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_Taw1Qi/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 v1.2.0 [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 v1.12.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.12.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_Taw1Qi/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 v1.2.0 [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+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... 9444.1 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... 5696.6 ms ✓ HDF5_jll 16164.3 ms ✓ HDF5 2 dependencies successfully precompiled in 22 seconds. 40 already precompiled. Precompiling packages... 6515.4 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 7 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_Taw1Qi 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 -115.5028322591 0.21 1.250 1.250 0.80 5.8 95.9s 2 -116.7706434902 0.10 -0.16 1.500 1.500 0.80 2.0 74.5s 3 -117.1165242012 -0.46 -0.58 1.500 1.504 0.80 2.7 2.83s 4 -117.1405677860 -1.62 -0.82 1.500 1.502 0.80 2.0 159ms 5 -117.1538699592 -1.88 -1.18 1.500 1.500 0.80 2.0 231ms 6 -117.1559834073 -2.68 -1.43 1.500 1.503 0.80 1.7 103ms 7 -117.1560969438 -3.94 -1.99 1.500 1.501 0.80 1.2 960ms 8 -117.1561416078 -4.35 -2.61 1.500 1.501 0.80 1.0 89.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 221s / 86.0% 1.30GiB / 79.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 175s 92.3% 175s 0.97GiB 93.5% 0.97GiB save_scfres 8 51.0s 26.8% 6.38s 61.2MiB 5.8% 7.65MiB energy_hamiltonian 9 38.6s 20.3% 4.29s 216MiB 20.4% 23.9MiB ene_ops 9 33.1s 17.4% 3.67s 211MiB 19.9% 23.4MiB ene_ops: xc 9 11.8s 6.2% 1.31s 197MiB 18.6% 21.9MiB ene_ops: hartree 9 621ms 0.3% 68.9ms 2.55MiB 0.2% 290KiB ene_ops: kinetic 9 250ms 0.1% 27.8ms 198KiB 0.0% 22.0KiB ene_ops: nonlocal 9 2.32ms 0.0% 258μs 770KiB 0.1% 85.6KiB ene_ops: local 9 1.32ms 0.0% 147μs 518KiB 0.0% 57.5KiB LOBPCG 48 29.6s 15.6% 617ms 118MiB 11.2% 2.46MiB DftHamiltonian multiplication 158 5.36s 2.8% 33.9ms 11.5MiB 1.1% 74.4KiB nonlocal 158 1.87s 1.0% 11.8ms 2.89MiB 0.3% 18.7KiB local 1.78k 659ms 0.3% 370μs 522KiB 0.0% 300B Update residuals 158 2.28s 1.2% 14.4ms 3.96MiB 0.4% 25.7KiB preconditioning 158 669ms 0.4% 4.23ms 215KiB 0.0% 1.36KiB ortho! X vs Y 172 69.1ms 0.0% 402μs 14.1MiB 1.3% 84.1KiB ortho! 331 45.5ms 0.0% 137μs 9.38MiB 0.9% 29.0KiB rayleigh_ritz 110 54.9ms 0.0% 499μs 9.06MiB 0.9% 84.4KiB ortho! 110 14.2ms 0.0% 129μs 2.12MiB 0.2% 19.7KiB ortho! 48 6.77ms 0.0% 141μs 1.10MiB 0.1% 23.4KiB energy 8 6.92s 3.6% 864ms 49.5MiB 4.7% 6.18MiB ene_ops: nonlocal 8 1.54s 0.8% 193ms 965KiB 0.1% 121KiB ene_ops: xc 8 1.14s 0.6% 142ms 38.2MiB 3.6% 4.77MiB ene_ops: kinetic 8 24.4ms 0.0% 3.05ms 164KiB 0.0% 20.5KiB ene_ops: hartree 8 3.09ms 0.0% 386μs 2.13MiB 0.2% 272KiB ene_ops: local 8 1.05ms 0.0% 131μs 460KiB 0.0% 57.5KiB compute_density 8 3.27s 1.7% 409ms 6.51MiB 0.6% 834KiB symmetrize_ρ 8 140ms 0.1% 17.5ms 4.65MiB 0.4% 596KiB KerkerDosMixing 8 3.11s 1.6% 389ms 45.4MiB 4.3% 5.67MiB KerkerMixing 8 2.34s 1.2% 293ms 44.8MiB 4.2% 5.60MiB enforce_real! 16 2.02ms 0.0% 127μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.55s 1.3% 364ms 4.59MiB 0.4% 672KiB ortho_qr 12 2.13ms 0.0% 178μs 670KiB 0.1% 55.8KiB compute_forces 1 9.47s 5.0% 9.47s 62.2MiB 5.9% 62.2MiB forces: local 1 110ms 0.1% 110ms 506KiB 0.0% 506KiB forces: xc 1 16.9ms 0.0% 16.9ms 5.18MiB 0.5% 5.18MiB forces: nonlocal 1 8.43ms 0.0% 8.43ms 1.59MiB 0.2% 1.59MiB save_scfres 2 5.05s 2.7% 2.52s 2.70MiB 0.3% 1.35MiB PlaneWaveBasis 1 63.3ms 0.0% 63.3ms 3.31MiB 0.3% 3.31MiB Instantiation AtomicLocal 1 15.9ms 0.0% 15.9ms 482KiB 0.0% 482KiB enforce_real! 1 154μs 0.0% 154μs 384B 0.0% 384B Instantiation Xc 1 9.78ms 0.0% 9.78ms 577KiB 0.1% 577KiB enforce_real! 1 158μs 0.0% 158μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 5.91ms 0.0% 5.91ms 1.02MiB 0.1% 1.02MiB Instantiation Ewald 1 1.08ms 0.0% 1.08ms 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 1000μs 0.0% 1000μs 2.84KiB 0.0% 2.84KiB build_kpoints 1 368μs 0.0% 368μs 296KiB 0.0% 296KiB Instantiation Hartree 1 358μs 0.0% 358μs 55.4KiB 0.0% 55.4KiB enforce_real! 1 159μs 0.0% 159μs 432B 0.0% 432B Instantiation PspCorrection 1 230μs 0.0% 230μs 4.38KiB 0.0% 4.38KiB Instantiation Kinetic 1 92.8μs 0.0% 92.8μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 43.6μs 0.0% 43.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 7.95μs 0.0% 7.95μs 192B 0.0% 192B symmetry_operations 1 7.94ms 0.0% 7.94ms 84.3KiB 0.0% 84.3KiB _check_symmetries 1 150μs 0.0% 150μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 243μs 0.0% 122μs 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_Taw1Qi 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 -7.825274831586 -0.64 0.80 8.7 5.69s 2 -7.830769576701 -2.26 -1.09 0.80 1.0 2.29s 3 -7.832313951754 -2.81 -1.62 0.80 3.0 183ms 4 -7.832586514215 -3.56 -1.89 0.80 1.3 120ms 5 -7.832608605645 -4.66 -2.38 0.80 1.0 132ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 111s / 95.5% 3.33GiB / 96.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 95.4s 89.7% 95.4s 3.11GiB 96.5% 3.11GiB energy 1 28.9s 27.1% 28.9s 929MiB 28.1% 929MiB ene_ops: xc 1 5.32s 5.0% 5.32s 211MiB 6.4% 211MiB ene_ops: nonlocal 1 2.49s 2.3% 2.49s 112MiB 3.4% 112MiB ene_ops: kinetic 1 1.63s 1.5% 1.63s 56.5MiB 1.7% 56.5MiB ene_ops: hartree 1 922ms 0.9% 922ms 40.1MiB 1.2% 40.1MiB ene_ops: local 1 770μs 0.0% 770μs 1.49MiB 0.0% 1.49MiB compute_density 1 7.97s 7.5% 7.97s 229MiB 6.9% 229MiB symmetrize_ρ 1 2.40s 2.3% 2.40s 70.7MiB 2.1% 70.7MiB Instantiation AtomicNonlocal 1 6.74s 6.3% 6.74s 269MiB 8.2% 269MiB Instantiation AtomicLocal 1 6.31s 5.9% 6.31s 195MiB 5.9% 195MiB enforce_real! 1 996μs 0.0% 996μs 384B 0.0% 384B Instantiation Ewald 1 5.47s 5.1% 5.47s 195MiB 5.9% 195MiB precomp: Ewald 1 3.22s 3.0% 3.22s 61.2MiB 1.9% 61.2MiB Instantiation Xc 1 4.47s 4.2% 4.47s 201MiB 6.1% 201MiB Instantiation Hartree 1 1.39s 1.3% 1.39s 71.3MiB 2.2% 71.3MiB enforce_real! 1 629μs 0.0% 629μs 432B 0.0% 432B Instantiation PspCorrection 1 982ms 0.9% 982ms 40.8MiB 1.2% 40.8MiB Instantiation Kinetic 1 904ms 0.8% 904ms 32.2MiB 1.0% 32.2MiB build_kpoints 1 3.47ms 0.0% 3.47ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 220μs 0.0% 220μs 8.86KiB 0.0% 8.86KiB _check_kpoint_reduction 1 20.8μs 0.0% 20.8μs 0.00B 0.0% 0.00B self_consistent_field 1 8.45s 7.9% 8.45s 100MiB 3.0% 100MiB energy_hamiltonian 6 5.52s 5.2% 919ms 20.4MiB 0.6% 3.40MiB ene_ops 6 5.51s 5.2% 918ms 15.1MiB 0.5% 2.52MiB ene_ops: xc 6 3.87s 3.6% 646ms 6.98MiB 0.2% 1.16MiB ene_ops: hartree 6 7.61ms 0.0% 1.27ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 2.07ms 0.0% 344μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 1.09ms 0.0% 182μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 930μs 0.0% 155μs 58.9KiB 0.0% 9.82KiB energy 5 1.60s 1.5% 320ms 12.2MiB 0.4% 2.45MiB ene_ops: xc 5 29.5ms 0.0% 5.90ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 6.34ms 0.0% 1.27ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.71ms 0.0% 342μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 883μs 0.0% 177μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 851μs 0.0% 170μs 50.7KiB 0.0% 10.1KiB save_scfres 5 622ms 0.6% 124ms 2.23MiB 0.1% 457KiB LOBPCG 15 493ms 0.5% 32.9ms 36.9MiB 1.1% 2.46MiB DftHamiltonian multiplication 60 381ms 0.4% 6.35ms 7.43MiB 0.2% 127KiB local 524 365ms 0.3% 696μs 106KiB 0.0% 208B nonlocal 60 5.14ms 0.0% 85.7μs 333KiB 0.0% 5.55KiB ortho! X vs Y 75 36.6ms 0.0% 488μs 6.58MiB 0.2% 89.8KiB ortho! 146 20.6ms 0.0% 141μs 3.29MiB 0.1% 23.1KiB rayleigh_ritz 45 25.7ms 0.0% 572μs 2.65MiB 0.1% 60.3KiB ortho! 45 10.4ms 0.0% 232μs 713KiB 0.0% 15.9KiB Update residuals 60 5.70ms 0.0% 95.1μs 3.33MiB 0.1% 56.9KiB preconditioning 60 4.03ms 0.0% 67.2μs 19.4KiB 0.0% 331B ortho! 15 2.77ms 0.0% 185μs 298KiB 0.0% 19.9KiB compute_density 5 128ms 0.1% 25.5ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 97.6ms 0.1% 19.5ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 49.6ms 0.0% 9.92ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 48.3ms 0.0% 9.67ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.74ms 0.0% 549μs 2.11KiB 0.0% 432B Anderson acceleration 4 17.5ms 0.0% 4.36ms 2.68MiB 0.1% 685KiB ortho_qr 3 874μs 0.0% 291μs 443KiB 0.0% 148KiB save_scfres 2 2.25s 2.1% 1.12s 9.84MiB 0.3% 4.92MiB PlaneWaveBasis 1 272ms 0.3% 272ms 6.41MiB 0.2% 6.41MiB Instantiation AtomicLocal 1 4.70ms 0.0% 4.70ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 467μs 0.0% 467μs 384B 0.0% 384B Instantiation Ewald 1 2.06ms 0.0% 2.06ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 2.01ms 0.0% 2.01ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.70ms 0.0% 1.70ms 740KiB 0.0% 740KiB build_kpoints 1 971μs 0.0% 971μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 859μs 0.0% 859μs 218KiB 0.0% 218KiB enforce_real! 1 517μs 0.0% 517μs 432B 0.0% 432B Instantiation Xc 1 265μs 0.0% 265μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 118μs 0.0% 118μs 1.48KiB 0.0% 1.48KiB Instantiation Kinetic 1 85.2μs 0.0% 85.2μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 17.8μs 0.0% 17.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 9.49μs 0.0% 9.49μs 0.00B 0.0% 0.00B symmetry_operations 1 16.6ms 0.0% 16.6ms 75.9KiB 0.0% 75.9KiB _check_symmetries 1 152μs 0.0% 152μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 507μs 0.0% 507μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m46.2s Testing AiidaDFTK tests passed Testing completed after 679.21s PkgEval succeeded after 1669.96s