Package evaluation of AiidaDFTK on Julia 1.11.5 (32ac370b68*) started at 2025-06-29T19:28:25.878 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.6s ################################################################################ # 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 v1.15.0 [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 v0.5.28 [d360d2e6] + ChainRulesCore v1.25.2 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.16.0 [b0b7db55] + ComponentArrays v0.15.28 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.15 [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 v0.7.1 [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 v1.2.1 [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 v2.2.8 [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 [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 ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 12.6s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 613.45s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_oOezly/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.15 [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 v1.2.1 [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 v1.11.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_oOezly/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 v0.5.28 [d360d2e6] ChainRulesCore v1.25.2 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.16.0 [b0b7db55] ComponentArrays v0.15.28 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.15 [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 v0.7.1 [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 v1.2.1 [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 v2.2.8 [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 [458c3c95] OpenSSL_jll v3.5.0+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 [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 ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... Precompiling AtomsBaseTesting... 4418.6 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 5 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/m7YUD/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/m7YUD/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/m7YUD/src/pseudo/load_psp.jl:89 ┌ Warning: Negative ρcore detected: -0.00013506632351935512 └ @ DFTK ~/.julia/packages/DFTK/m7YUD/src/terms/xc.jl:39 Precompiling HDF5... 14643.1 ms ✓ HDF5 1 dependency successfully precompiled in 18 seconds. 40 already precompiled. Precompiling MPIExt... 4894.8 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 1.11.5 Commit 32ac370b68* (2025-06-25 20:10 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_oOezly JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.15 Julia Version 1.11.5 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/m7YUD/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 -115.5025240575 0.21 1.250 1.250 0.80 5.5 523s 2 -116.7729335474 0.10 -0.16 1.500 1.500 0.80 2.0 197s 3 -117.1170536237 -0.46 -0.58 1.500 1.504 0.80 2.7 4.91s 4 -117.1407918844 -1.62 -0.82 1.500 1.502 0.80 2.0 160ms 5 -117.1541853501 -1.87 -1.18 1.500 1.500 0.80 2.0 96.0ms 6 -117.1562868454 -2.68 -1.41 1.500 1.503 0.80 1.7 82.1ms 7 -117.1564276488 -3.85 -1.99 1.500 1.501 0.80 1.2 86.1ms 8 -117.1564717856 -4.36 -2.61 1.500 1.501 0.80 1.0 74.2ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 795s / 94.4% 1.29GiB / 82.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 726s 96.8% 726s 1.00GiB 93.9% 1.00GiB energy_hamiltonian 9 339s 45.2% 37.7s 230MiB 21.0% 25.6MiB ene_ops 9 325s 43.3% 36.1s 224MiB 20.5% 24.9MiB ene_ops: xc 9 120s 16.0% 13.3s 198MiB 18.1% 22.1MiB ene_ops: hartree 9 14.5s 1.9% 1.61s 2.77MiB 0.3% 315KiB ene_ops: kinetic 9 158ms 0.0% 17.6ms 300KiB 0.0% 33.4KiB ene_ops: nonlocal 9 2.31ms 0.0% 257μs 770KiB 0.1% 85.6KiB ene_ops: local 9 899μs 0.0% 100μs 518KiB 0.0% 57.5KiB LOBPCG 48 94.9s 12.6% 1.98s 222MiB 20.3% 4.62MiB DftHamiltonian multiplication 156 30.0s 4.0% 192ms 22.4MiB 2.0% 147KiB nonlocal 156 5.85s 0.8% 37.5ms 13.1MiB 1.2% 86.2KiB local+kinetic 1.78k 1.30s 0.2% 729μs 1.34MiB 0.1% 790B Update residuals 156 8.30s 1.1% 53.2ms 4.71MiB 0.4% 30.9KiB ortho! X vs Y 168 1.88s 0.3% 11.2ms 13.4MiB 1.2% 81.8KiB ortho! 328 42.6ms 0.0% 130μs 8.55MiB 0.8% 26.7KiB preconditioning 156 731ms 0.1% 4.69ms 402KiB 0.0% 2.58KiB rayleigh_ritz 108 125ms 0.0% 1.16ms 10.1MiB 0.9% 95.9KiB ortho! 108 13.3ms 0.0% 123μs 1.93MiB 0.2% 18.3KiB ortho! 48 6.81ms 0.0% 142μs 1.02MiB 0.1% 21.8KiB save_scfres 8 54.0s 7.2% 6.75s 75.0MiB 6.9% 9.38MiB KerkerDosMixing 8 52.3s 7.0% 6.54s 36.2MiB 3.3% 4.53MiB KerkerMixing 8 33.0s 4.4% 4.13s 35.4MiB 3.2% 4.42MiB enforce_real! 16 1.94ms 0.0% 121μs 6.00KiB 0.0% 384B compute_density 8 42.4s 5.6% 5.30s 8.82MiB 0.8% 1.10MiB symmetrize_ρ 8 135ms 0.0% 16.9ms 4.70MiB 0.4% 602KiB energy 8 22.8s 3.0% 2.85s 50.1MiB 4.6% 6.26MiB ene_ops: nonlocal 8 2.90s 0.4% 362ms 1.22MiB 0.1% 156KiB ene_ops: xc 8 118ms 0.0% 14.8ms 38.2MiB 3.5% 4.77MiB ene_ops: kinetic 8 42.8ms 0.0% 5.35ms 275KiB 0.0% 34.4KiB ene_ops: hartree 8 2.17ms 0.0% 271μs 2.13MiB 0.2% 272KiB ene_ops: local 8 767μs 0.0% 95.9μs 460KiB 0.0% 57.5KiB Anderson acceleration 7 4.53s 0.6% 648ms 5.42MiB 0.5% 794KiB ortho_qr 12 2.16ms 0.0% 180μs 670KiB 0.1% 55.9KiB compute_forces 1 19.7s 2.6% 19.7s 53.7MiB 4.9% 53.7MiB forces: local 1 602ms 0.1% 602ms 864KiB 0.1% 864KiB forces: nonlocal 1 25.1ms 0.0% 25.1ms 1.58MiB 0.1% 1.58MiB forces: xc 1 15.3ms 0.0% 15.3ms 5.18MiB 0.5% 5.18MiB save_scfres 2 4.48s 0.6% 2.24s 8.94MiB 0.8% 4.47MiB PlaneWaveBasis 1 59.9ms 0.0% 59.9ms 3.55MiB 0.3% 3.55MiB Instantiation AtomicLocal 1 14.0ms 0.0% 14.0ms 538KiB 0.0% 538KiB enforce_real! 1 131μs 0.0% 131μs 416B 0.0% 416B Instantiation Xc 1 8.85ms 0.0% 8.85ms 573KiB 0.1% 573KiB enforce_real! 1 118μs 0.0% 118μs 416B 0.0% 416B Instantiation AtomicNonlocal 1 4.75ms 0.0% 4.75ms 1.01MiB 0.1% 1.01MiB Instantiation Ewald 1 807μs 0.0% 807μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 781μs 0.0% 781μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 269μs 0.0% 269μs 296KiB 0.0% 296KiB Instantiation Hartree 1 197μs 0.0% 197μs 54.8KiB 0.0% 54.8KiB enforce_real! 1 105μs 0.0% 105μs 384B 0.0% 384B Instantiation PspCorrection 1 53.1μs 0.0% 53.1μs 1.20KiB 0.0% 1.20KiB Instantiation Kinetic 1 47.5μs 0.0% 47.5μs 43.4KiB 0.0% 43.4KiB _check_kpoint_reduction 1 29.3μs 0.0% 29.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.23μs 0.0% 3.23μs 0.00B 0.0% 0.00B symmetry_operations 1 7.83ms 0.0% 7.83ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 161μs 0.0% 161μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 288μs 0.0% 144μs 832B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/m7YUD/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 1.11.5 Commit 32ac370b68* (2025-06-25 20:10 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_oOezly JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.15 Julia Version 1.11.5 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/m7YUD/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 -7.825314591664 -0.64 0.80 8.3 14.8s 2 -7.830782986757 -2.26 -1.09 0.80 1.0 7.97s 3 -7.832312815537 -2.82 -1.62 0.80 3.7 194ms 4 -7.832585680512 -3.56 -1.88 0.80 1.0 107ms 5 -7.832608721366 -4.64 -2.40 0.80 1.0 117ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 334s / 97.6% 2.41GiB / 95.6% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 300s 92.0% 300s 2.19GiB 95.2% 2.19GiB energy 1 167s 51.2% 167s 703MiB 29.8% 703MiB ene_ops: xc 1 24.8s 7.6% 24.8s 174MiB 7.4% 174MiB ene_ops: hartree 1 9.94s 3.1% 9.94s 33.7MiB 1.4% 33.7MiB ene_ops: nonlocal 1 3.94s 1.2% 3.94s 100MiB 4.3% 100MiB ene_ops: kinetic 1 628ms 0.2% 628ms 14.0MiB 0.6% 14.0MiB ene_ops: local 1 856μs 0.0% 856μs 1.49MiB 0.1% 1.49MiB compute_density 1 54.7s 16.8% 54.7s 253MiB 10.7% 253MiB symmetrize_ρ 1 9.11s 2.8% 9.11s 57.8MiB 2.5% 57.8MiB Instantiation Xc 1 15.4s 4.7% 15.4s 153MiB 6.5% 153MiB Instantiation AtomicLocal 1 13.6s 4.2% 13.6s 157MiB 6.7% 157MiB enforce_real! 1 1.01ms 0.0% 1.01ms 416B 0.0% 416B Instantiation Ewald 1 7.49s 2.3% 7.49s 151MiB 6.4% 151MiB precomp: Ewald 1 5.50s 1.7% 5.50s 44.5MiB 1.9% 44.5MiB Instantiation AtomicNonlocal 1 6.83s 2.1% 6.83s 167MiB 7.1% 167MiB Instantiation Hartree 1 3.00s 0.9% 3.00s 57.0MiB 2.4% 57.0MiB enforce_real! 1 560μs 0.0% 560μs 384B 0.0% 384B Instantiation Kinetic 1 1.47s 0.5% 1.47s 24.3MiB 1.0% 24.3MiB Instantiation PspCorrection 1 542ms 0.2% 542ms 14.9MiB 0.6% 14.9MiB build_kpoints 1 3.24ms 0.0% 3.24ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 253μs 0.0% 253μs 7.20KiB 0.0% 7.20KiB _check_kpoint_reduction 1 18.7μs 0.0% 18.7μs 0.00B 0.0% 0.00B self_consistent_field 1 23.3s 7.1% 23.3s 103MiB 4.4% 103MiB energy_hamiltonian 6 14.6s 4.5% 2.43s 21.6MiB 0.9% 3.60MiB ene_ops 6 14.6s 4.5% 2.43s 16.3MiB 0.7% 2.72MiB ene_ops: xc 6 7.71s 2.4% 1.28s 7.69MiB 0.3% 1.28MiB ene_ops: hartree 6 5.89ms 0.0% 982μs 6.36MiB 0.3% 1.06MiB ene_ops: local 6 1.45ms 0.0% 242μs 1.28MiB 0.1% 219KiB ene_ops: kinetic 6 933μs 0.0% 156μs 83.5KiB 0.0% 13.9KiB ene_ops: nonlocal 6 850μs 0.0% 142μs 125KiB 0.0% 20.8KiB energy 5 7.24s 2.2% 1.45s 12.7MiB 0.5% 2.55MiB ene_ops: xc 5 26.4ms 0.0% 5.29ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 4.87ms 0.0% 973μs 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.15ms 0.0% 230μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 958μs 0.0% 192μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 950μs 0.0% 190μs 75.2KiB 0.0% 15.0KiB save_scfres 5 702ms 0.2% 140ms 3.74MiB 0.2% 765KiB LOBPCG 15 511ms 0.2% 34.1ms 36.7MiB 1.6% 2.45MiB DftHamiltonian multiplication 60 334ms 0.1% 5.57ms 7.59MiB 0.3% 130KiB local+kinetic 526 322ms 0.1% 613μs 288KiB 0.0% 560B nonlocal 60 5.29ms 0.0% 88.2μs 334KiB 0.0% 5.57KiB ortho! X vs Y 75 39.0ms 0.0% 520μs 6.15MiB 0.3% 84.0KiB ortho! 145 22.3ms 0.0% 154μs 2.93MiB 0.1% 20.7KiB rayleigh_ritz 45 26.3ms 0.0% 584μs 2.94MiB 0.1% 66.8KiB ortho! 45 10.8ms 0.0% 240μs 643KiB 0.0% 14.3KiB Update residuals 60 5.40ms 0.0% 90.0μs 3.35MiB 0.1% 57.1KiB preconditioning 60 3.40ms 0.0% 56.7μs 7.48KiB 0.0% 128B ortho! 15 2.89ms 0.0% 193μs 274KiB 0.0% 18.2KiB compute_density 5 119ms 0.0% 23.8ms 7.48MiB 0.3% 1.50MiB symmetrize_ρ 5 93.6ms 0.0% 18.7ms 5.83MiB 0.2% 1.17MiB Anderson acceleration 4 51.5ms 0.0% 12.9ms 2.67MiB 0.1% 684KiB KerkerDosMixing 5 32.6ms 0.0% 6.51ms 9.42MiB 0.4% 1.88MiB KerkerMixing 5 31.5ms 0.0% 6.30ms 8.98MiB 0.4% 1.80MiB enforce_real! 5 2.45ms 0.0% 490μs 1.88KiB 0.0% 384B ortho_qr 3 868μs 0.0% 289μs 443KiB 0.0% 148KiB save_scfres 2 2.48s 0.8% 1.24s 3.41MiB 0.1% 1.71MiB PlaneWaveBasis 1 253ms 0.1% 253ms 7.26MiB 0.3% 7.26MiB Instantiation AtomicLocal 1 4.30ms 0.0% 4.30ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 530μs 0.0% 530μs 416B 0.0% 416B Instantiation Ewald 1 1.90ms 0.0% 1.90ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.89ms 0.0% 1.89ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.44ms 0.0% 1.44ms 740KiB 0.0% 740KiB build_kpoints 1 776μs 0.0% 776μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 674μs 0.0% 674μs 218KiB 0.0% 218KiB enforce_real! 1 416μs 0.0% 416μs 384B 0.0% 384B Instantiation Xc 1 99.4μs 0.0% 99.4μs 848B 0.0% 848B Instantiation Kinetic 1 59.4μs 0.0% 59.4μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 36.0μs 0.0% 36.0μs 896B 0.0% 896B _check_kpoint_reduction 1 16.2μs 0.0% 16.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.89μs 0.0% 1.89μs 0.00B 0.0% 0.00B symmetry_operations 1 16.6ms 0.0% 16.6ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 201μs 0.0% 201μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 518μs 0.0% 518μs 416B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 23m46.6s Testing AiidaDFTK tests passed Testing completed after 1480.64s PkgEval succeeded after 2137.49s