Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.464 (abc56fde89*) started at 2025-05-02T00:58:51.445 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... ┌ Warning: could not download https://pkg.julialang.org/registries │ exception = RequestError: HTTP/2 301 (Connection timed out after 30005 milliseconds) while requesting https://pkg.julialang.org/registries └ @ Pkg.Registry /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Registry/Registry.jl:77 Set-up completed after 7.91s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.14.0 [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 v7.18.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.4 [23470ee3] + Brillouin v0.5.21 [d360d2e6] + ChainRulesCore v1.25.1 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.16.0 [b0b7db55] + ComponentArrays v0.15.26 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.5.8 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.11 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 ⌃ [6bd331d2] + DftFunctionals v0.3.0 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.6.52 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.4 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.1 [7a1cc6ca] + FFTW v1.8.1 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 ⌅ [f6369f11] + ForwardDiff v0.10.38 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.15.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 [033835bb] + JLD2 v0.5.13 [692b3bcd] + JLLWrappers v1.7.0 [0f8b85d8] + JSON3 v1.14.2 [0b1a1467] + KrylovKit v0.9.5 [66e17ffc] + Libxc v0.3.19 [d3d80556] + LineSearches v7.3.0 [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 v7.9.1 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.12.0 [bac558e1] + OrderedCollections v1.8.0 [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 v4.0.19 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.2 [21216c6a] + Preferences v1.4.3 ⌅ [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 v2.2.7 [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 v1.7.0 [2913bbd2] + StatsBase v0.34.4 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.28 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.22.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v0.12.1+1 [76a88914] + CUDA_Runtime_jll v0.16.1+0 [f5851436] + FFTW_jll v3.3.11+0 [e33a78d0] + Hwloc_jll v2.12.0+0 [1d5cc7b8] + IntelOpenMP_jll v2025.0.4+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+0 [a56a6d9d] + Libxc_jll v7.0.0+0 [856f044c] + MKL_jll v2025.0.1+1 [7cb0a576] + MPICH_jll v4.3.0+1 [f1f71cc9] + MPItrampoline_jll v5.5.3+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.7+2 [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 v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [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 v8.12.1+1 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2024.12.31 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.5+0 [458c3c95] + OpenSSL_jll v3.0.16+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.12.0+0 [8e850ede] + nghttp2_jll v1.65.0+0 [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 16.34s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 530.07s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_KFZ4wV/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.11 [ffbed154] DocStringExtensions v0.9.4 [f67ccb44] HDF5 v0.17.2 [033835bb] JLD2 v0.5.13 [0f8b85d8] JSON3 v1.14.2 [e6f89c97] LoggingExtras v1.1.0 [da04e1cc] MPI v0.20.22 [aea7be01] PrecompileTools v1.3.2 [90137ffa] StaticArrays v1.9.13 [a759f4b9] TimerOutputs v0.5.28 [1986cc42] Unitful v1.22.0 [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_KFZ4wV/Manifest.toml` [47edcb42] ADTypes v1.14.0 [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 v7.18.0 [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 v0.5.21 [d360d2e6] ChainRulesCore v1.25.1 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.16.0 [b0b7db55] ComponentArrays v0.15.26 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.5.8 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.11 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 ⌃ [6bd331d2] DftFunctionals v0.3.0 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.6.52 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.4 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.1 [7a1cc6ca] FFTW v1.8.1 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 ⌅ [f6369f11] ForwardDiff v0.10.38 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.15.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 [033835bb] JLD2 v0.5.13 [692b3bcd] JLLWrappers v1.7.0 [0f8b85d8] JSON3 v1.14.2 [0b1a1467] KrylovKit v0.9.5 [66e17ffc] Libxc v0.3.19 [d3d80556] LineSearches v7.3.0 [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 v7.9.1 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [429524aa] Optim v1.12.0 [bac558e1] OrderedCollections v1.8.0 [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 v4.0.19 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.3.2 [21216c6a] Preferences v1.4.3 ⌅ [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 v2.2.7 [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 v1.7.0 [2913bbd2] StatsBase v0.34.4 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.28 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v0.12.1+1 [76a88914] CUDA_Runtime_jll v0.16.1+0 [f5851436] FFTW_jll v3.3.11+0 [0234f1f7] HDF5_jll v1.14.6+0 [e33a78d0] Hwloc_jll v2.12.0+0 [1d5cc7b8] IntelOpenMP_jll v2025.0.4+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v7.0.0+0 [a56a6d9d] Libxc_jll v7.0.0+0 [856f044c] MKL_jll v2025.0.1+1 [7cb0a576] MPICH_jll v4.3.0+1 [f1f71cc9] MPItrampoline_jll v5.5.3+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.7+2 [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 v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] 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[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... 6944.2 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 7 seconds. 22 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/n2IL4/src/pseudo/load_psp.jl:89 ┌ 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/n2IL4/src/pseudo/load_psp.jl:89 ┌ 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/n2IL4/src/pseudo/load_psp.jl:89 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/n2IL4/src/terms/xc.jl:39 Precompiling packages... 4689.3 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 5 seconds. 47 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 1.13.0-DEV.464 Commit abc56fde89* (2025-04-28 17:22 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-19.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 1 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_KFZ4wV JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.13.0-DEV.464 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: 4.3.0+1 Library information: libmpi: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.0 MPICH Release date: Mon Feb 3 09:09:47 AM CST 2025 MPICH ABI: 17:0:5 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/n2IL4/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 α Diag Δtime --- --------------- --------- --------- ------ ---- ---- ------ 1 -115.5036096514 0.21 1.250 0.80 5.5 67.6s 2 -116.7714708072 0.10 -0.16 1.500 0.80 2.0 65.9s 3 -117.1173512745 -0.46 -0.58 1.500 0.80 2.7 2.25s 4 -117.1406845414 -1.63 -0.82 1.500 0.80 2.0 155ms 5 -117.1542357967 -1.87 -1.19 1.500 0.80 2.0 56.1ms 6 -117.1562641265 -2.69 -1.39 1.500 0.80 1.7 53.5ms 7 -117.1564304139 -3.78 -2.00 1.500 0.80 1.2 49.5ms 8 -117.1564728482 -4.37 -2.62 1.500 0.80 1.2 66.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 179s / 84.6% 3.05GiB / 85.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 137s 90.2% 137s 2.48GiB 94.9% 2.48GiB save_scfres 8 45.6s 30.1% 5.70s 701MiB 26.2% 87.7MiB energy_hamiltonian 9 32.3s 21.3% 3.59s 513MiB 19.1% 57.0MiB ene_ops 9 28.1s 18.6% 3.13s 479MiB 17.9% 53.2MiB ene_ops: xc 9 8.53s 5.6% 948ms 205MiB 7.7% 22.8MiB ene_ops: hartree 9 552ms 0.4% 61.4ms 3.47MiB 0.1% 395KiB ene_ops: kinetic 9 234ms 0.2% 26.0ms 646KiB 0.0% 71.8KiB ene_ops: nonlocal 9 1.73ms 0.0% 192μs 770KiB 0.0% 85.6KiB ene_ops: local 9 521μs 0.0% 57.9μs 521KiB 0.0% 57.9KiB LOBPCG 48 22.8s 15.0% 475ms 551MiB 20.6% 11.5MiB DftHamiltonian multiplication 157 5.33s 3.5% 33.9ms 67.3MiB 2.5% 439KiB nonlocal 157 1.77s 1.2% 11.3ms 38.0MiB 1.4% 248KiB local+kinetic 1.78k 1.28s 0.8% 718μs 7.60MiB 0.3% 4.36KiB ortho! X vs Y 170 5.24s 3.5% 30.8ms 168MiB 6.3% 0.99MiB ortho! 337 10.4ms 0.0% 30.7μs 5.73MiB 0.2% 17.4KiB preconditioning 157 971ms 0.6% 6.19ms 10.3MiB 0.4% 66.9KiB Update residuals 157 853ms 0.6% 5.43ms 7.78MiB 0.3% 50.7KiB rayleigh_ritz 109 27.5ms 0.0% 253μs 7.76MiB 0.3% 72.9KiB ortho! 109 2.20ms 0.0% 20.1μs 1.33MiB 0.0% 12.5KiB ortho! 48 2.29ms 0.0% 47.7μs 771KiB 0.0% 16.1KiB energy 8 4.34s 2.9% 542ms 61.0MiB 2.3% 7.63MiB ene_ops: nonlocal 8 991ms 0.7% 124ms 3.96MiB 0.1% 507KiB ene_ops: xc 8 58.8ms 0.0% 7.36ms 38.2MiB 1.4% 4.77MiB ene_ops: hartree 8 1.40ms 0.0% 175μs 2.13MiB 0.1% 272KiB ene_ops: kinetic 8 1.01ms 0.0% 126μs 212KiB 0.0% 26.4KiB ene_ops: local 8 436μs 0.0% 54.5μs 463KiB 0.0% 57.9KiB KerkerDosMixing 8 2.33s 1.5% 291ms 50.5MiB 1.9% 6.32MiB KerkerMixing 8 1.39s 0.9% 173ms 46.8MiB 1.7% 5.85MiB enforce_real! 16 300μs 0.0% 18.7μs 24.8KiB 0.0% 1.55KiB Anderson acceleration 7 2.06s 1.4% 294ms 23.9MiB 0.9% 3.42MiB compute_density 8 1.94s 1.3% 243ms 23.3MiB 0.9% 2.92MiB symmetrize_ρ 8 100ms 0.1% 12.5ms 6.64MiB 0.2% 849KiB ortho_qr 12 1.72ms 0.0% 143μs 670KiB 0.0% 55.8KiB compute_forces 1 9.69s 6.4% 9.69s 98.6MiB 3.7% 98.6MiB forces: local 1 111ms 0.1% 111ms 566KiB 0.0% 566KiB forces: xc 1 16.1ms 0.0% 16.1ms 5.18MiB 0.2% 5.18MiB forces: nonlocal 1 6.02ms 0.0% 6.02ms 1.57MiB 0.1% 1.57MiB save_scfres 2 5.08s 3.3% 2.54s 34.3MiB 1.3% 17.1MiB PlaneWaveBasis 1 43.4ms 0.0% 43.4ms 3.31MiB 0.1% 3.31MiB Instantiation AtomicLocal 1 8.98ms 0.0% 8.98ms 483KiB 0.0% 483KiB enforce_real! 1 34.7μs 0.0% 34.7μs 1.55KiB 0.0% 1.55KiB Instantiation Xc 1 5.61ms 0.0% 5.61ms 576KiB 0.0% 576KiB enforce_real! 1 20.3μs 0.0% 20.3μs 1.55KiB 0.0% 1.55KiB Instantiation AtomicNonlocal 1 3.21ms 0.0% 3.21ms 1.01MiB 0.0% 1.01MiB Instantiation Ewald 1 586μs 0.0% 586μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 564μs 0.0% 564μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 154μs 0.0% 154μs 296KiB 0.0% 296KiB Instantiation Hartree 1 129μs 0.0% 129μs 82.4KiB 0.0% 82.4KiB enforce_real! 1 19.8μs 0.0% 19.8μs 1.55KiB 0.0% 1.55KiB Instantiation PspCorrection 1 48.1μs 0.0% 48.1μs 928B 0.0% 928B Instantiation Kinetic 1 46.3μs 0.0% 46.3μs 43.2KiB 0.0% 43.2KiB _check_kpoint_reduction 1 26.4μs 0.0% 26.4μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.67μs 0.0% 2.67μs 0.00B 0.0% 0.00B symmetry_operations 1 5.26ms 0.0% 5.26ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 133μs 0.0% 133μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 72.5μs 0.0% 36.3μs 3.09KiB 0.0% 1.55KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/n2IL4/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.13.0-DEV.464 Commit abc56fde89* (2025-04-28 17:22 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-19.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 1 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_KFZ4wV JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.13.0-DEV.464 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: 4.3.0+1 Library information: libmpi: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.0 MPICH Release date: Mon Feb 3 09:09:47 AM CST 2025 MPICH ABI: 17:0:5 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/n2IL4/src/pseudo/load_psp.jl:89 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 -7.825327330046 -0.64 0.80 8.3 5.53s 2 -7.831054942851 -2.24 -1.12 0.80 1.0 2.48s 3 -7.832268421569 -2.92 -1.57 0.80 3.7 141ms 4 -7.832315113721 -4.33 -1.60 0.80 1.0 121ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 102s / 94.5% 3.16GiB / 94.7% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 85.5s 88.8% 85.5s 2.85GiB 95.2% 2.85GiB energy 1 27.5s 28.5% 27.5s 1.01GiB 33.6% 1.01GiB ene_ops: xc 1 7.39s 7.7% 7.39s 406MiB 13.2% 406MiB ene_ops: nonlocal 1 1.96s 2.0% 1.96s 102MiB 3.3% 102MiB ene_ops: kinetic 1 822ms 0.9% 822ms 17.6MiB 0.6% 17.6MiB ene_ops: hartree 1 783ms 0.8% 783ms 38.0MiB 1.2% 38.0MiB ene_ops: local 1 764μs 0.0% 764μs 1.49MiB 0.0% 1.49MiB compute_density 1 6.81s 7.1% 6.81s 223MiB 7.3% 223MiB symmetrize_ρ 1 2.17s 2.2% 2.17s 66.3MiB 2.2% 66.3MiB Instantiation AtomicLocal 1 5.55s 5.8% 5.55s 184MiB 6.0% 184MiB enforce_real! 1 139μs 0.0% 139μs 2.02KiB 0.0% 2.02KiB Instantiation AtomicNonlocal 1 5.29s 5.5% 5.29s 198MiB 6.4% 198MiB Instantiation Ewald 1 4.68s 4.9% 4.68s 166MiB 5.4% 166MiB precomp: Ewald 1 2.79s 2.9% 2.79s 51.7MiB 1.7% 51.7MiB Instantiation Xc 1 3.94s 4.1% 3.94s 183MiB 6.0% 183MiB Instantiation Hartree 1 1.74s 1.8% 1.74s 94.0MiB 3.1% 94.0MiB enforce_real! 1 122μs 0.0% 122μs 2.02KiB 0.0% 2.02KiB Instantiation Kinetic 1 776ms 0.8% 776ms 29.0MiB 0.9% 29.0MiB Instantiation PspCorrection 1 562ms 0.6% 562ms 17.6MiB 0.6% 17.6MiB build_kpoints 1 96.4ms 0.1% 96.4ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 218μs 0.0% 218μs 7.34KiB 0.0% 7.34KiB _check_kpoint_reduction 1 16.9μs 0.0% 16.9μs 0.00B 0.0% 0.00B self_consistent_field 1 8.30s 8.6% 8.30s 123MiB 4.0% 123MiB energy_hamiltonian 5 5.39s 5.6% 1.08s 51.2MiB 1.7% 10.2MiB ene_ops 5 5.38s 5.6% 1.08s 46.8MiB 1.5% 9.37MiB ene_ops: xc 5 3.74s 3.9% 748ms 34.4MiB 1.1% 6.89MiB ene_ops: hartree 5 5.16ms 0.0% 1.03ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 852μs 0.0% 170μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 715μs 0.0% 143μs 100KiB 0.0% 19.9KiB ene_ops: kinetic 5 642μs 0.0% 128μs 56.0KiB 0.0% 11.2KiB energy 4 1.77s 1.8% 443ms 15.4MiB 0.5% 3.85MiB ene_ops: xc 4 21.4ms 0.0% 5.36ms 4.32MiB 0.1% 1.08MiB ene_ops: hartree 4 3.99ms 0.0% 997μs 4.24MiB 0.1% 1.06MiB ene_ops: local 4 714μs 0.0% 178μs 875KiB 0.0% 219KiB ene_ops: nonlocal 4 659μs 0.0% 165μs 100KiB 0.0% 24.9KiB ene_ops: kinetic 4 612μs 0.0% 153μs 50.2KiB 0.0% 12.6KiB save_scfres 4 601ms 0.6% 150ms 7.03MiB 0.2% 1.76MiB LOBPCG 12 425ms 0.4% 35.4ms 30.1MiB 1.0% 2.51MiB DftHamiltonian multiplication 54 357ms 0.4% 6.61ms 6.86MiB 0.2% 130KiB local+kinetic 456 303ms 0.3% 664μs 321KiB 0.0% 720B nonlocal 54 4.52ms 0.0% 83.7μs 291KiB 0.0% 5.39KiB ortho! X vs Y 72 19.7ms 0.0% 273μs 4.42MiB 0.1% 62.9KiB ortho! 139 7.49ms 0.0% 53.9μs 1.53MiB 0.0% 11.3KiB rayleigh_ritz 42 15.3ms 0.0% 365μs 1.96MiB 0.1% 47.9KiB ortho! 42 2.26ms 0.0% 53.7μs 339KiB 0.0% 8.08KiB Update residuals 54 4.70ms 0.0% 87.1μs 2.93MiB 0.1% 55.6KiB preconditioning 54 4.63ms 0.0% 85.8μs 212KiB 0.0% 3.93KiB ortho! 12 1.19ms 0.0% 99.4μs 150KiB 0.0% 12.5KiB compute_density 4 92.1ms 0.1% 23.0ms 6.24MiB 0.2% 1.56MiB symmetrize_ρ 4 72.3ms 0.1% 18.1ms 4.97MiB 0.2% 1.24MiB KerkerDosMixing 4 15.3ms 0.0% 3.83ms 8.37MiB 0.3% 2.09MiB KerkerMixing 4 14.8ms 0.0% 3.70ms 8.04MiB 0.3% 2.01MiB enforce_real! 4 460μs 0.0% 115μs 8.06KiB 0.0% 2.02KiB Anderson acceleration 3 2.29ms 0.0% 764μs 1.50MiB 0.0% 514KiB ortho_qr 3 822μs 0.0% 274μs 443KiB 0.0% 148KiB save_scfres 2 2.21s 2.3% 1.11s 17.6MiB 0.6% 8.79MiB PlaneWaveBasis 1 254ms 0.3% 254ms 6.51MiB 0.2% 6.51MiB Instantiation AtomicLocal 1 4.35ms 0.0% 4.35ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 123μs 0.0% 123μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 1.87ms 0.0% 1.87ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.85ms 0.0% 1.85ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.41ms 0.0% 1.41ms 732KiB 0.0% 732KiB build_kpoints 1 836μs 0.0% 836μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 452μs 0.0% 452μs 328KiB 0.0% 328KiB enforce_real! 1 121μs 0.0% 121μs 2.02KiB 0.0% 2.02KiB Instantiation Xc 1 71.8μs 0.0% 71.8μs 848B 0.0% 848B Instantiation Kinetic 1 53.7μs 0.0% 53.7μs 69.3KiB 0.0% 69.3KiB Instantiation PspCorrection 1 31.6μs 0.0% 31.6μs 896B 0.0% 896B _check_kpoint_reduction 1 16.6μs 0.0% 16.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.49μs 0.0% 1.49μs 0.00B 0.0% 0.00B symmetry_operations 1 16.7ms 0.0% 16.7ms 75.4KiB 0.0% 75.4KiB _check_symmetries 1 143μs 0.0% 143μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 112μs 0.0% 112μs 2.02KiB 0.0% 2.02KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 7m36.0s Testing AiidaDFTK tests passed Testing completed after 541.81s PkgEval succeeded after 1254.98s