Package evaluation to test AiidaDFTK on Julia 1.11.7 (58327cce5e*) started at 2025-10-29T06:20:22.274 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.93s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.11/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.11/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 v7.22.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.30 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.29 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.18 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.1 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.9 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.2.2 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.2 [66e17ffc] + Libxc v0.3.20 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 ⌅ [aea7be01] + PrecompileTools v1.2.1 [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 v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.7 [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 v1.25.1 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.0.2+0 [76a88914] + CUDA_Runtime_jll v0.19.2+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 v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.1+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 ⌅ [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 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.2.0 [44cfe95a] + Pkg v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] + LibCURL_jll v8.6.0+0 [e37daf67] + LibGit2_jll v1.7.2+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+0 [14a3606d] + MozillaCACerts_jll v2023.12.12 [4536629a] + OpenBLAS_jll v0.3.27+1 [05823500] + OpenLibm_jll v0.8.5+0 [bea87d4a] + SuiteSparse_jll v7.7.0+0 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.59.0+0 [3f19e933] + p7zip_jll v17.4.0+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 14.02s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 717.38s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_Ftjw3k/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.18 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 ⌅ [aea7be01] PrecompileTools v1.2.1 [90137ffa] StaticArrays v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_Ftjw3k/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 v7.22.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.30 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.29 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.18 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.1 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.9 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.3 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.1 [1a297f60] FillArrays v1.14.0 [6a86dc24] FiniteDiff v2.29.0 [f6369f11] ForwardDiff v1.2.2 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [076d061b] HashArrayMappedTries v0.2.0 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.16.2 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.6 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.2 [66e17ffc] Libxc v0.3.20 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [3da0fdf6] MPIPreferences v0.1.11 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [429524aa] Optim v1.13.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [eebad327] PkgVersion v0.3.3 [f27b6e38] Polynomials v4.1.0 [85a6dd25] PositiveFactorizations v0.2.4 ⌅ [aea7be01] PrecompileTools v1.2.1 [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 v1.3.1 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.7 [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 v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.0.2+0 [76a88914] CUDA_Runtime_jll v0.19.2+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 v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.8+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.15.1+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+1 ⌅ [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 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.7.2+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+0 [14a3606d] MozillaCACerts_jll v2023.12.12 [4536629a] OpenBLAS_jll v0.3.27+1 [05823500] OpenLibm_jll v0.8.5+0 [bea87d4a] SuiteSparse_jll v7.7.0+0 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.59.0+0 [3f19e933] p7zip_jll v17.4.0+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 AtomsBaseTesting... 5022.9 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 6 seconds. 21 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/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351935512 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 Precompiling MPIExt... 5685.7 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 6 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 1.11.7 Commit 58327cce5e* (2025-10-06 21:27 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-16.0.6 (ORCJIT, znver2) 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_Ftjw3k DFTK Version 0.7.18 Julia Version 1.11.7 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: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (15, 15, 15), 3375 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(gga_x_pbe+gga_c_pbe, 3D): lattice (in Bohr) : [-2.71176 , 2.71176 , 2.71176 ] [2.71176 , -2.71176 , 2.71176 ] [2.71176 , 2.71176 , -2.71176 ] unit cell volume : 79.765 Bohr³ atoms : Fe atom potentials : ElementPsp(:Fe, "../Fe.upf") num. electrons : 16 spin polarization : collinear temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(gga_x_pbe, gga_c_pbe) Entropy() n Energy log10(ΔE) log10(Δρ) Magnet |Magn| α Diag Δtime --- --------------- --------- --------- ------ ------ ---- ---- ------ 1 -115.5035007661 0.21 1.250 1.250 0.80 5.3 546s 2 -116.7705667746 0.10 -0.16 1.500 1.500 0.80 2.0 217s 3 -117.1168131926 -0.46 -0.58 1.500 1.504 0.80 2.7 5.02s 4 -117.1404138983 -1.63 -0.82 1.500 1.502 0.80 2.0 135ms 5 -117.1538982137 -1.87 -1.18 1.500 1.500 0.80 2.0 103ms 6 -117.1559543547 -2.69 -1.40 1.500 1.503 0.80 1.7 96.4ms 7 -117.1560985443 -3.84 -2.00 1.500 1.501 0.80 1.2 80.1ms 8 -117.1561417637 -4.36 -2.61 1.500 1.501 0.80 1.0 81.5ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 839s / 94.7% 1.25GiB / 82.6% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 769s 96.7% 769s 0.97GiB 93.8% 0.97GiB energy_hamiltonian 9 345s 43.4% 38.3s 230MiB 21.7% 25.6MiB ene_ops 9 331s 41.6% 36.8s 224MiB 21.1% 24.9MiB ene_ops: xc 9 120s 15.1% 13.4s 198MiB 18.7% 22.0MiB ene_ops: hartree 9 15.0s 1.9% 1.67s 2.77MiB 0.3% 315KiB ene_ops: kinetic 9 146ms 0.0% 16.3ms 207KiB 0.0% 23.0KiB ene_ops: nonlocal 9 2.37ms 0.0% 263μs 770KiB 0.1% 85.6KiB ene_ops: local 9 923μs 0.0% 103μs 518KiB 0.0% 57.5KiB LOBPCG 48 106s 13.4% 2.21s 222MiB 20.9% 4.62MiB DftHamiltonian multiplication 155 37.4s 4.7% 241ms 22.1MiB 2.1% 146KiB nonlocal 155 6.32s 0.8% 40.8ms 13.1MiB 1.2% 86.7KiB local 1.77k 683ms 0.1% 386μs 639KiB 0.1% 370B Update residuals 155 8.81s 1.1% 56.8ms 4.70MiB 0.4% 31.0KiB ortho! X vs Y 166 2.30s 0.3% 13.8ms 13.5MiB 1.3% 83.1KiB ortho! 329 45.9ms 0.0% 139μs 8.66MiB 0.8% 26.9KiB preconditioning 155 766ms 0.1% 4.94ms 439KiB 0.0% 2.83KiB rayleigh_ritz 107 55.1ms 0.0% 515μs 10.0MiB 0.9% 96.2KiB ortho! 107 15.1ms 0.0% 141μs 1.93MiB 0.2% 18.5KiB ortho! 48 7.25ms 0.0% 151μs 1.03MiB 0.1% 21.9KiB KerkerDosMixing 8 60.9s 7.7% 7.61s 36.2MiB 3.4% 4.52MiB KerkerMixing 8 38.9s 4.9% 4.86s 35.4MiB 3.3% 4.42MiB enforce_real! 16 1.97ms 0.0% 123μs 6.00KiB 0.0% 384B save_scfres 8 56.8s 7.1% 7.10s 75.1MiB 7.1% 9.39MiB compute_density 8 45.4s 5.7% 5.68s 8.86MiB 0.8% 1.11MiB symmetrize_ρ 8 142ms 0.0% 17.7ms 4.70MiB 0.4% 602KiB energy 8 24.8s 3.1% 3.10s 49.9MiB 4.7% 6.24MiB ene_ops: nonlocal 8 3.15s 0.4% 393ms 1.22MiB 0.1% 156KiB ene_ops: xc 8 83.7ms 0.0% 10.5ms 38.2MiB 3.6% 4.77MiB ene_ops: kinetic 8 26.7ms 0.0% 3.33ms 162KiB 0.0% 20.3KiB ene_ops: hartree 8 2.37ms 0.0% 296μs 2.13MiB 0.2% 272KiB ene_ops: local 8 814μs 0.0% 102μs 460KiB 0.0% 57.5KiB Anderson acceleration 7 4.70s 0.6% 671ms 5.43MiB 0.5% 794KiB ortho_qr 12 2.18ms 0.0% 182μs 670KiB 0.1% 55.9KiB compute_forces 1 21.3s 2.7% 21.3s 53.6MiB 5.1% 53.6MiB forces: local 1 621ms 0.1% 621ms 864KiB 0.1% 864KiB forces: nonlocal 1 25.6ms 0.0% 25.6ms 1.59MiB 0.2% 1.59MiB forces: xc 1 16.8ms 0.0% 16.8ms 5.18MiB 0.5% 5.18MiB save_scfres 2 4.50s 0.6% 2.25s 8.74MiB 0.8% 4.37MiB PlaneWaveBasis 1 62.3ms 0.0% 62.3ms 3.55MiB 0.3% 3.55MiB Instantiation AtomicLocal 1 14.4ms 0.0% 14.4ms 538KiB 0.0% 538KiB enforce_real! 1 134μs 0.0% 134μs 416B 0.0% 416B Instantiation Xc 1 9.36ms 0.0% 9.36ms 573KiB 0.1% 573KiB enforce_real! 1 126μs 0.0% 126μs 416B 0.0% 416B Instantiation AtomicNonlocal 1 5.13ms 0.0% 5.13ms 1.01MiB 0.1% 1.01MiB Instantiation Ewald 1 845μs 0.0% 845μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 815μs 0.0% 815μs 1.88KiB 0.0% 1.88KiB Instantiation Hartree 1 274μs 0.0% 274μs 54.8KiB 0.0% 54.8KiB enforce_real! 1 101μs 0.0% 101μs 384B 0.0% 384B build_kpoints 1 260μs 0.0% 260μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 88.7μs 0.0% 88.7μs 43.3KiB 0.0% 43.3KiB Instantiation PspCorrection 1 67.5μs 0.0% 67.5μs 1.20KiB 0.0% 1.20KiB _check_kpoint_reduction 1 29.3μs 0.0% 29.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 4.01μs 0.0% 4.01μs 0.00B 0.0% 0.00B symmetry_operations 1 7.74ms 0.0% 7.74ms 79.8KiB 0.0% 79.8KiB _check_symmetries 1 145μs 0.0% 145μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 275μs 0.0% 138μs 832B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.11.7 Commit 58327cce5e* (2025-10-06 21:27 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-16.0.6 (ORCJIT, znver2) 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_Ftjw3k DFTK Version 0.7.18 Julia Version 1.11.7 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: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (24, 24, 24), 13824 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(lda_x+lda_c_pw, 3D): lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] [5.13155 , 0 , 5.13155 ] [5.13155 , 5.13155 , 0 ] unit cell volume : 270.26 Bohr³ atoms : Si₂ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") ElementPsp(:Si, "hgh/lda/si-q4") num. electrons : 8 spin polarization : none temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(lda_x, lda_c_pw) Entropy() n Energy log10(ΔE) log10(Δρ) α Diag Δtime --- --------------- --------- --------- ---- ---- ------ 1 -7.825298224375 -0.64 0.80 8.7 15.9s 2 -7.830768660348 -2.26 -1.09 0.80 1.0 8.27s 3 -7.832315044987 -2.81 -1.62 0.80 3.3 179ms 4 -7.832587267899 -3.57 -1.89 0.80 1.3 115ms 5 -7.832608777491 -4.67 -2.40 0.80 1.0 126ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 348s / 97.2% 2.45GiB / 96.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 311s 91.9% 311s 2.25GiB 95.3% 2.25GiB energy 1 172s 50.9% 172s 739MiB 30.6% 739MiB ene_ops: xc 1 26.1s 7.7% 26.1s 176MiB 7.3% 176MiB ene_ops: hartree 1 10.1s 3.0% 10.1s 33.7MiB 1.4% 33.7MiB ene_ops: nonlocal 1 4.31s 1.3% 4.31s 99.1MiB 4.1% 99.1MiB ene_ops: kinetic 1 1.38s 0.4% 1.38s 41.5MiB 1.7% 41.5MiB ene_ops: local 1 1.14ms 0.0% 1.14ms 1.49MiB 0.1% 1.49MiB compute_density 1 57.6s 17.0% 57.6s 255MiB 10.6% 255MiB symmetrize_ρ 1 9.92s 2.9% 9.92s 57.8MiB 2.4% 57.8MiB Instantiation Xc 1 15.8s 4.7% 15.8s 154MiB 6.4% 154MiB Instantiation AtomicLocal 1 14.0s 4.2% 14.0s 157MiB 6.5% 157MiB enforce_real! 1 1.10ms 0.0% 1.10ms 416B 0.0% 416B Instantiation Ewald 1 7.92s 2.3% 7.92s 151MiB 6.3% 151MiB precomp: Ewald 1 5.80s 1.7% 5.80s 44.8MiB 1.9% 44.8MiB Instantiation AtomicNonlocal 1 7.00s 2.1% 7.00s 168MiB 7.0% 168MiB Instantiation Hartree 1 3.23s 1.0% 3.23s 57.4MiB 2.4% 57.4MiB enforce_real! 1 614μs 0.0% 614μs 384B 0.0% 384B Instantiation Kinetic 1 1.62s 0.5% 1.62s 24.4MiB 1.0% 24.4MiB Instantiation PspCorrection 1 608ms 0.2% 608ms 14.3MiB 0.6% 14.3MiB build_kpoints 1 3.25ms 0.0% 3.25ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 250μs 0.0% 250μs 7.20KiB 0.0% 7.20KiB _check_kpoint_reduction 1 20.2μs 0.0% 20.2μs 0.00B 0.0% 0.00B self_consistent_field 1 24.6s 7.3% 24.6s 103MiB 4.3% 103MiB energy_hamiltonian 6 15.6s 4.6% 2.61s 21.6MiB 0.9% 3.59MiB ene_ops 6 15.6s 4.6% 2.60s 16.3MiB 0.7% 2.72MiB ene_ops: xc 6 8.07s 2.4% 1.35s 7.69MiB 0.3% 1.28MiB ene_ops: hartree 6 7.59ms 0.0% 1.27ms 6.36MiB 0.3% 1.06MiB ene_ops: local 6 1.54ms 0.0% 257μs 1.28MiB 0.1% 219KiB ene_ops: kinetic 6 958μs 0.0% 160μs 58.9KiB 0.0% 9.82KiB ene_ops: nonlocal 6 898μs 0.0% 150μs 125KiB 0.0% 20.8KiB energy 5 7.50s 2.2% 1.50s 12.7MiB 0.5% 2.54MiB ene_ops: xc 5 26.7ms 0.0% 5.34ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.21ms 0.0% 1.04ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.29ms 0.0% 257μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 940μs 0.0% 188μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 810μs 0.0% 162μs 50.7KiB 0.0% 10.1KiB save_scfres 5 728ms 0.2% 146ms 3.77MiB 0.2% 771KiB LOBPCG 15 494ms 0.1% 33.0ms 37.2MiB 1.5% 2.48MiB DftHamiltonian multiplication 61 340ms 0.1% 5.57ms 7.55MiB 0.3% 127KiB local 529 321ms 0.1% 606μs 107KiB 0.0% 208B nonlocal 61 5.67ms 0.0% 92.9μs 336KiB 0.0% 5.51KiB ortho! X vs Y 77 39.5ms 0.0% 513μs 6.21MiB 0.3% 82.6KiB ortho! 147 22.7ms 0.0% 154μs 3.00MiB 0.1% 20.9KiB rayleigh_ritz 46 27.1ms 0.0% 588μs 2.96MiB 0.1% 65.9KiB ortho! 46 11.2ms 0.0% 244μs 656KiB 0.0% 14.3KiB Update residuals 61 5.98ms 0.0% 98.0μs 3.37MiB 0.1% 56.5KiB preconditioning 61 3.56ms 0.0% 58.4μs 19.7KiB 0.0% 330B ortho! 15 2.86ms 0.0% 191μs 275KiB 0.0% 18.4KiB compute_density 5 168ms 0.0% 33.6ms 7.48MiB 0.3% 1.50MiB symmetrize_ρ 5 142ms 0.0% 28.4ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 23.2ms 0.0% 4.64ms 9.42MiB 0.4% 1.88MiB KerkerMixing 5 22.2ms 0.0% 4.45ms 8.99MiB 0.4% 1.80MiB enforce_real! 5 2.53ms 0.0% 507μs 1.88KiB 0.0% 384B Anderson acceleration 4 4.46ms 0.0% 1.12ms 2.67MiB 0.1% 684KiB ortho_qr 3 876μs 0.0% 292μs 443KiB 0.0% 148KiB save_scfres 2 2.52s 0.7% 1.26s 3.41MiB 0.1% 1.71MiB PlaneWaveBasis 1 299ms 0.1% 299ms 7.26MiB 0.3% 7.26MiB Instantiation AtomicLocal 1 45.8ms 0.0% 45.8ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 528μs 0.0% 528μs 416B 0.0% 416B Instantiation AtomicNonlocal 1 2.03ms 0.0% 2.03ms 734KiB 0.0% 734KiB Instantiation Ewald 1 1.90ms 0.0% 1.90ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.88ms 0.0% 1.88ms 1.98KiB 0.0% 1.98KiB build_kpoints 1 789μs 0.0% 789μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 672μs 0.0% 672μs 218KiB 0.0% 218KiB enforce_real! 1 413μs 0.0% 413μs 384B 0.0% 384B Instantiation Xc 1 95.9μs 0.0% 95.9μs 848B 0.0% 848B Instantiation Kinetic 1 51.7μs 0.0% 51.7μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 30.4μs 0.0% 30.4μs 896B 0.0% 896B _check_kpoint_reduction 1 19.2μs 0.0% 19.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.41μs 0.0% 2.41μs 0.00B 0.0% 0.00B symmetry_operations 1 16.8ms 0.0% 16.8ms 75.8KiB 0.0% 75.8KiB _check_symmetries 1 178μs 0.0% 178μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 536μs 0.0% 536μs 416B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 24m29.0s Testing AiidaDFTK tests passed Testing completed after 1534.41s PkgEval succeeded after 2291.57s