Package evaluation of AiidaDFTK on Julia 1.12.0-rc1 (228edd6610*) started at 2025-07-15T00:31:17.807 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.85s ################################################################################ # 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 v1.15.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.3.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.19.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.4 [23470ee3] + Brillouin v0.5.29 [d360d2e6] + ChainRulesCore v1.25.2 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.17.0 [b0b7db55] + ComponentArrays v0.15.28 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.16 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.2 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.1 [7a1cc6ca] + FFTW v1.9.0 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 [f6369f11] + ForwardDiff v1.0.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.0 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.9.5 [66e17ffc] + Libxc v0.3.19 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.1.0 [da04e1cc] + MPI v0.20.22 [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 v1.3.2 [21216c6a] + Preferences v1.4.3 [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 v2.2.8 [7e506255] + ScopedValues v1.3.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.1 [f761d5c5] + Spglib v0.9.5 [aedffcd0] + Static v1.2.0 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.5 [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 v1.23.1 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v12.9.0+0 [76a88914] + CUDA_Runtime_jll v0.18.0+0 [f5851436] + FFTW_jll v3.3.11+0 [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.0.4+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 v2025.0.1+1 [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 v2.13.6+1 [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 v1.13.0 [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 v1.12.0 [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 v0.8.5+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+0 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 16.32s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 724.73s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_LmRe12/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.16 [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 v0.20.22 [aea7be01] PrecompileTools v1.3.2 [90137ffa] StaticArrays v1.9.13 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.23.1 [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 v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_LmRe12/Manifest.toml` [47edcb42] ADTypes v1.15.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.3.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.19.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.4 [23470ee3] Brillouin v0.5.29 [d360d2e6] ChainRulesCore v1.25.2 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.17.0 [b0b7db55] ComponentArrays v0.15.28 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.16 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.2 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.1 [7a1cc6ca] FFTW v1.9.0 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 [f6369f11] ForwardDiff v1.0.1 [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 v0.16.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.0 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.9.5 [66e17ffc] Libxc v0.3.19 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.1.0 [da04e1cc] MPI v0.20.22 [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 v1.3.2 [21216c6a] Preferences v1.4.3 [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 v2.2.8 [7e506255] ScopedValues v1.3.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.1 [f761d5c5] Spglib v0.9.5 [aedffcd0] Static v1.2.0 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.13 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.5 [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 v1.23.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v12.9.0+0 [76a88914] CUDA_Runtime_jll v0.18.0+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 v2025.0.4+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 v2025.0.1+1 [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 v2.13.6+1 [477f73a3] libaec_jll v1.1.3+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 v1.13.0 [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 v1.12.0 [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 v0.8.5+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+0 [8e850ede] nghttp2_jll v1.64.0+1 [3f19e933] p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... Precompiling packages... 9482.4 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/idPQI/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/idPQI/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/idPQI/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/idPQI/src/terms/xc.jl:39 Precompiling packages... 6788.4 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-rc1 Commit 228edd6610* (2025-07-12 20:11 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_LmRe12 JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.16 Julia Version 1.12.0-rc1 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: 0.20.22 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: ┌ 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/idPQI/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 -115.5030467981 0.21 1.250 1.250 0.80 5.3 93.4s 2 -116.7707546283 0.10 -0.16 1.500 1.500 0.80 2.0 1224s 3 -117.1163129870 -0.46 -0.58 1.500 1.504 0.80 2.7 2.89s 4 -117.1406259788 -1.61 -0.82 1.500 1.502 0.80 2.0 184ms 5 -117.1538480024 -1.88 -1.18 1.500 1.500 0.80 2.0 112ms 6 -117.1560095437 -2.67 -1.46 1.500 1.503 0.80 1.7 91.2ms 7 -117.1560953483 -4.07 -1.97 1.500 1.501 0.80 1.2 96.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 1366s / 97.7% 1.36GiB / 78.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 1322s 99.0% 1322s 1.00GiB 93.8% 1.00GiB save_scfres 7 1201s 89.9% 172s 60.5MiB 5.5% 8.65MiB energy_hamiltonian 8 37.9s 2.8% 4.74s 209MiB 19.1% 26.1MiB ene_ops 8 32.5s 2.4% 4.06s 204MiB 18.7% 25.5MiB ene_ops: xc 8 11.6s 0.9% 1.45s 191MiB 17.5% 23.9MiB ene_ops: hartree 8 618ms 0.0% 77.2ms 2.28MiB 0.2% 292KiB ene_ops: kinetic 8 263ms 0.0% 32.9ms 260KiB 0.0% 32.5KiB ene_ops: nonlocal 8 2.16ms 0.0% 269μs 673KiB 0.1% 84.1KiB ene_ops: local 8 887μs 0.0% 111μs 460KiB 0.0% 57.5KiB LOBPCG 42 29.1s 2.2% 693ms 114MiB 10.4% 2.71MiB DftHamiltonian multiplication 143 4.74s 0.4% 33.1ms 11.1MiB 1.0% 79.6KiB nonlocal 143 1.77s 0.1% 12.4ms 2.71MiB 0.2% 19.4KiB local+kinetic 1.61k 895ms 0.1% 555μs 1.11MiB 0.1% 721B Update residuals 143 2.36s 0.2% 16.5ms 3.64MiB 0.3% 26.0KiB preconditioning 143 695ms 0.1% 4.86ms 176KiB 0.0% 1.23KiB ortho! X vs Y 160 64.0ms 0.0% 400μs 13.5MiB 1.2% 86.5KiB ortho! 310 41.7ms 0.0% 135μs 8.91MiB 0.8% 29.4KiB rayleigh_ritz 101 52.5ms 0.0% 519μs 8.50MiB 0.8% 86.2KiB ortho! 101 14.4ms 0.0% 143μs 1.97MiB 0.2% 20.0KiB ortho! 42 34.2ms 0.0% 814μs 0.97MiB 0.1% 23.6KiB energy 7 5.86s 0.4% 837ms 44.4MiB 4.1% 6.34MiB ene_ops: nonlocal 7 1.46s 0.1% 209ms 866KiB 0.1% 124KiB ene_ops: xc 7 75.4ms 0.0% 10.8ms 33.4MiB 3.1% 4.77MiB ene_ops: kinetic 7 41.3ms 0.0% 5.90ms 233KiB 0.0% 33.3KiB ene_ops: hartree 7 28.2ms 0.0% 4.02ms 1.86MiB 0.2% 272KiB ene_ops: local 7 727μs 0.0% 104μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 2.96s 0.2% 423ms 44.4MiB 4.1% 6.34MiB KerkerMixing 7 2.26s 0.2% 323ms 43.9MiB 4.0% 6.27MiB enforce_real! 14 1.94ms 0.0% 139μs 5.91KiB 0.0% 432B compute_density 7 2.84s 0.2% 406ms 5.79MiB 0.5% 847KiB symmetrize_ρ 7 124ms 0.0% 17.7ms 4.08MiB 0.4% 596KiB Anderson acceleration 6 2.65s 0.2% 442ms 5.64MiB 0.5% 962KiB ortho_qr 12 2.33ms 0.0% 194μs 670KiB 0.1% 55.8KiB compute_forces 1 8.90s 0.7% 8.90s 61.9MiB 5.7% 61.9MiB forces: local 1 97.7ms 0.0% 97.7ms 505KiB 0.0% 505KiB forces: xc 1 17.1ms 0.0% 17.1ms 5.18MiB 0.5% 5.18MiB forces: nonlocal 1 6.50ms 0.0% 6.50ms 1.57MiB 0.1% 1.57MiB save_scfres 2 4.65s 0.3% 2.33s 2.56MiB 0.2% 1.28MiB PlaneWaveBasis 1 54.3ms 0.0% 54.3ms 3.29MiB 0.3% 3.29MiB Instantiation AtomicLocal 1 12.7ms 0.0% 12.7ms 481KiB 0.0% 481KiB enforce_real! 1 114μs 0.0% 114μs 384B 0.0% 384B Instantiation Xc 1 7.59ms 0.0% 7.59ms 574KiB 0.1% 574KiB enforce_real! 1 114μs 0.0% 114μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.76ms 0.0% 4.76ms 1.01MiB 0.1% 1.01MiB Instantiation Ewald 1 789μs 0.0% 789μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 758μs 0.0% 758μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 235μs 0.0% 235μs 296KiB 0.0% 296KiB Instantiation Hartree 1 216μs 0.0% 216μs 54.8KiB 0.0% 54.8KiB enforce_real! 1 119μs 0.0% 119μs 432B 0.0% 432B Instantiation Kinetic 1 42.9μs 0.0% 42.9μs 43.3KiB 0.0% 43.3KiB Instantiation PspCorrection 1 38.7μs 0.0% 38.7μs 816B 0.0% 816B _check_kpoint_reduction 1 27.4μs 0.0% 27.4μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.85μs 0.0% 2.85μs 0.00B 0.0% 0.00B symmetry_operations 1 7.41ms 0.0% 7.41ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 142μs 0.0% 142μs 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/idPQI/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-rc1 Commit 228edd6610* (2025-07-12 20:11 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_LmRe12 JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.16 Julia Version 1.12.0-rc1 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: 0.20.22 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: ┌ 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/idPQI/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 -7.825327469672 -0.64 0.80 8.0 5.36s 2 -7.830793285987 -2.26 -1.09 0.80 1.0 2.28s 3 -7.832310902162 -2.82 -1.62 0.80 3.7 180ms 4 -7.832578178293 -3.57 -1.84 0.80 1.3 137ms 5 -7.832608627366 -4.52 -2.40 0.80 1.0 125ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 111s / 95.8% 3.27GiB / 96.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 95.5s 90.0% 95.5s 3.05GiB 96.4% 3.05GiB energy 1 28.5s 26.8% 28.5s 887MiB 27.4% 887MiB ene_ops: xc 1 5.19s 4.9% 5.19s 206MiB 6.4% 206MiB ene_ops: nonlocal 1 2.51s 2.4% 2.51s 114MiB 3.5% 114MiB ene_ops: kinetic 1 920ms 0.9% 920ms 19.4MiB 0.6% 19.4MiB ene_ops: hartree 1 912ms 0.9% 912ms 40.0MiB 1.2% 40.0MiB ene_ops: local 1 936μs 0.0% 936μs 1.49MiB 0.0% 1.49MiB compute_density 1 7.56s 7.1% 7.56s 228MiB 7.1% 228MiB symmetrize_ρ 1 2.22s 2.1% 2.22s 70.5MiB 2.2% 70.5MiB Instantiation AtomicLocal 1 7.20s 6.8% 7.20s 195MiB 6.0% 195MiB enforce_real! 1 1.08ms 0.0% 1.08ms 384B 0.0% 384B Instantiation AtomicNonlocal 1 6.39s 6.0% 6.39s 267MiB 8.3% 267MiB Instantiation Ewald 1 5.31s 5.0% 5.31s 195MiB 6.0% 195MiB precomp: Ewald 1 3.15s 3.0% 3.15s 61.0MiB 1.9% 61.0MiB Instantiation Xc 1 4.54s 4.3% 4.54s 203MiB 6.3% 203MiB Instantiation Hartree 1 1.53s 1.4% 1.53s 71.6MiB 2.2% 71.6MiB enforce_real! 1 666μs 0.0% 666μs 432B 0.0% 432B Instantiation PspCorrection 1 977ms 0.9% 977ms 41.0MiB 1.3% 41.0MiB Instantiation Kinetic 1 848ms 0.8% 848ms 32.5MiB 1.0% 32.5MiB build_kpoints 1 4.18ms 0.0% 4.18ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 270μs 0.0% 270μs 8.80KiB 0.0% 8.80KiB _check_kpoint_reduction 1 21.5μs 0.0% 21.5μs 0.00B 0.0% 0.00B self_consistent_field 1 8.12s 7.7% 8.12s 100MiB 3.1% 100MiB energy_hamiltonian 6 5.16s 4.9% 861ms 20.4MiB 0.6% 3.40MiB ene_ops 6 5.16s 4.9% 859ms 15.2MiB 0.5% 2.53MiB ene_ops: xc 6 3.65s 3.4% 609ms 7.00MiB 0.2% 1.17MiB ene_ops: hartree 6 8.66ms 0.0% 1.44ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.82ms 0.0% 303μs 1.28MiB 0.0% 219KiB ene_ops: kinetic 6 1.10ms 0.0% 183μs 83.5KiB 0.0% 13.9KiB ene_ops: nonlocal 6 897μs 0.0% 150μs 125KiB 0.0% 20.8KiB energy 5 1.56s 1.5% 312ms 12.3MiB 0.4% 2.45MiB ene_ops: xc 5 55.2ms 0.1% 11.0ms 5.40MiB 0.2% 1.08MiB ene_ops: hartree 5 6.20ms 0.0% 1.24ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.27ms 0.0% 253μs 1.07MiB 0.0% 219KiB ene_ops: kinetic 5 919μs 0.0% 184μs 75.2KiB 0.0% 15.0KiB ene_ops: nonlocal 5 872μs 0.0% 174μs 125KiB 0.0% 24.9KiB save_scfres 5 665ms 0.6% 133ms 2.20MiB 0.1% 451KiB LOBPCG 15 518ms 0.5% 34.6ms 36.9MiB 1.1% 2.46MiB DftHamiltonian multiplication 60 366ms 0.3% 6.10ms 7.58MiB 0.2% 129KiB local+kinetic 522 354ms 0.3% 678μs 285KiB 0.0% 560B nonlocal 60 5.07ms 0.0% 84.5μs 332KiB 0.0% 5.53KiB ortho! X vs Y 75 51.8ms 0.0% 691μs 6.40MiB 0.2% 87.4KiB ortho! 141 19.8ms 0.0% 141μs 3.26MiB 0.1% 23.7KiB rayleigh_ritz 45 24.9ms 0.0% 554μs 2.64MiB 0.1% 60.1KiB ortho! 45 9.87ms 0.0% 219μs 720KiB 0.0% 16.0KiB Update residuals 60 5.96ms 0.0% 99.3μs 3.32MiB 0.1% 56.7KiB preconditioning 60 4.09ms 0.0% 68.1μs 7.47KiB 0.0% 127B ortho! 15 2.81ms 0.0% 187μs 301KiB 0.0% 20.0KiB compute_density 5 126ms 0.1% 25.1ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 96.4ms 0.1% 19.3ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 23.9ms 0.0% 4.77ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 22.5ms 0.0% 4.51ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.69ms 0.0% 539μs 2.11KiB 0.0% 432B Anderson acceleration 4 5.64ms 0.0% 1.41ms 2.68MiB 0.1% 685KiB ortho_qr 3 1.52ms 0.0% 505μs 443KiB 0.0% 148KiB save_scfres 2 2.25s 2.1% 1.13s 9.76MiB 0.3% 4.88MiB PlaneWaveBasis 1 248ms 0.2% 248ms 6.41MiB 0.2% 6.41MiB Instantiation AtomicLocal 1 3.56ms 0.0% 3.56ms 2.10MiB 0.1% 2.10MiB enforce_real! 1 277μs 0.0% 277μs 384B 0.0% 384B Instantiation Ewald 1 1.32ms 0.0% 1.32ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.31ms 0.0% 1.31ms 1.98KiB 0.0% 1.98KiB build_kpoints 1 889μs 0.0% 889μs 1.16MiB 0.0% 1.16MiB Instantiation AtomicNonlocal 1 869μs 0.0% 869μs 741KiB 0.0% 741KiB Instantiation Hartree 1 573μs 0.0% 573μs 218KiB 0.0% 218KiB enforce_real! 1 286μs 0.0% 286μs 432B 0.0% 432B Instantiation Kinetic 1 58.9μs 0.0% 58.9μs 69.4KiB 0.0% 69.4KiB Instantiation Xc 1 53.5μs 0.0% 53.5μs 736B 0.0% 736B Instantiation PspCorrection 1 16.8μs 0.0% 16.8μs 896B 0.0% 896B _check_kpoint_reduction 1 16.3μs 0.0% 16.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.02μs 0.0% 1.02μs 0.00B 0.0% 0.00B symmetry_operations 1 15.4ms 0.0% 15.4ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 150μs 0.0% 150μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 502μs 0.0% 502μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 28m10.6s Testing AiidaDFTK tests passed Testing completed after 1785.82s PkgEval succeeded after 2554.84s