Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.582 (c0a1728d50*) started at 2025-05-14T18:08:56.910 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.78s ################################################################################ # 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 v7.19.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.4 [23470ee3] + Brillouin v0.5.23 [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 v0.15.27 [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 v0.6.54 [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 v0.34.5 [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 v1.22.1 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v0.13.0+0 [76a88914] + CUDA_Runtime_jll v0.17.0+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 v1.13.0 [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 v8.12.1+1 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.2.25 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.5+0 [458c3c95] + OpenSSL_jll v3.5.0+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 14.48s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 552.89s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_ydFy9W/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 v1.22.1 [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_ydFy9W/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 v7.19.0 [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 v0.5.23 [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 v0.15.27 [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 v0.6.54 [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 v0.34.5 [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 v1.22.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v0.13.0+0 [76a88914] CUDA_Runtime_jll v0.17.0+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... 9912.3 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 10 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... 6966.4 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 7 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.582 Commit c0a1728d50* (2025-05-13 03:35 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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_LOAD_PATH = @:/tmp/jl_ydFy9W DFTK Version 0.7.11 Julia Version 1.13.0-DEV.582 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 -115.5044768835 0.21 1.250 0.80 5.5 88.2s 2 -116.7712958134 0.10 -0.16 1.500 0.80 2.0 94.6s 3 -117.1172945069 -0.46 -0.58 1.500 0.80 2.7 3.05s 4 -117.1406583468 -1.63 -0.82 1.500 0.80 2.0 150ms 5 -117.1542404431 -1.87 -1.19 1.500 0.80 2.0 143ms 6 -117.1562634756 -2.69 -1.38 1.500 0.80 1.7 79.5ms 7 -117.1564305645 -3.78 -2.01 1.500 0.80 1.2 67.1ms 8 -117.1564726535 -4.38 -2.61 1.500 0.80 1.0 79.3ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 238s / 85.3% 3.38GiB / 87.0% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 187s 92.4% 187s 2.81GiB 95.4% 2.81GiB save_scfres 8 65.5s 32.3% 8.19s 715MiB 23.7% 89.3MiB energy_hamiltonian 9 40.1s 19.8% 4.46s 521MiB 17.3% 57.9MiB ene_ops 9 34.1s 16.8% 3.79s 486MiB 16.1% 54.0MiB ene_ops: xc 9 12.0s 5.9% 1.33s 208MiB 6.9% 23.1MiB ene_ops: hartree 9 549ms 0.3% 61.0ms 3.49MiB 0.1% 398KiB ene_ops: kinetic 9 239ms 0.1% 26.5ms 651KiB 0.0% 72.4KiB ene_ops: nonlocal 9 2.21ms 0.0% 245μs 770KiB 0.0% 85.6KiB ene_ops: local 9 779μs 0.0% 86.5μs 521KiB 0.0% 57.9KiB LOBPCG 48 30.2s 14.9% 629ms 561MiB 18.6% 11.7MiB ortho! X vs Y 168 7.33s 3.6% 43.6ms 171MiB 5.7% 1.02MiB ortho! 331 16.2ms 0.0% 48.9μs 5.73MiB 0.2% 17.7KiB DftHamiltonian multiplication 156 5.98s 2.9% 38.3ms 68.5MiB 2.3% 449KiB nonlocal 156 1.97s 1.0% 12.6ms 38.8MiB 1.3% 255KiB local+kinetic 1.78k 1.38s 0.7% 775μs 7.67MiB 0.3% 4.42KiB preconditioning 156 1.18s 0.6% 7.54ms 10.4MiB 0.3% 68.5KiB Update residuals 156 978ms 0.5% 6.27ms 7.59MiB 0.3% 49.8KiB rayleigh_ritz 108 40.2ms 0.0% 372μs 7.73MiB 0.3% 73.3KiB ortho! 108 4.20ms 0.0% 38.9μs 1.32MiB 0.0% 12.5KiB ortho! 48 3.28ms 0.0% 68.3μs 771KiB 0.0% 16.1KiB energy 8 6.40s 3.2% 800ms 61.3MiB 2.0% 7.66MiB ene_ops: nonlocal 8 1.46s 0.7% 183ms 4.06MiB 0.1% 519KiB ene_ops: xc 8 85.5ms 0.0% 10.7ms 38.2MiB 1.3% 4.77MiB ene_ops: hartree 8 2.09ms 0.0% 262μs 2.13MiB 0.1% 272KiB ene_ops: kinetic 8 1.49ms 0.0% 186μs 212KiB 0.0% 26.4KiB ene_ops: local 8 693μs 0.0% 86.7μs 463KiB 0.0% 57.9KiB KerkerDosMixing 8 3.39s 1.7% 423ms 51.5MiB 1.7% 6.44MiB KerkerMixing 8 2.00s 1.0% 250ms 47.6MiB 1.6% 5.96MiB enforce_real! 16 487μs 0.0% 30.4μs 24.8KiB 0.0% 1.55KiB compute_density 8 2.89s 1.4% 361ms 23.6MiB 0.8% 2.95MiB symmetrize_ρ 8 211ms 0.1% 26.4ms 6.68MiB 0.2% 855KiB Anderson acceleration 7 2.77s 1.4% 396ms 24.4MiB 0.8% 3.49MiB ortho_qr 12 2.21ms 0.0% 184μs 670KiB 0.0% 55.8KiB compute_forces 1 10.1s 5.0% 10.1s 101MiB 3.3% 101MiB forces: local 1 115ms 0.1% 115ms 555KiB 0.0% 555KiB forces: xc 1 19.5ms 0.0% 19.5ms 5.16MiB 0.2% 5.16MiB forces: nonlocal 1 6.01ms 0.0% 6.01ms 1.57MiB 0.1% 1.57MiB save_scfres 2 5.30s 2.6% 2.65s 35.1MiB 1.2% 17.6MiB PlaneWaveBasis 1 57.6ms 0.0% 57.6ms 3.29MiB 0.1% 3.29MiB Instantiation AtomicLocal 1 13.6ms 0.0% 13.6ms 469KiB 0.0% 469KiB enforce_real! 1 33.5μs 0.0% 33.5μs 1.55KiB 0.0% 1.55KiB Instantiation Xc 1 8.98ms 0.0% 8.98ms 562KiB 0.0% 562KiB enforce_real! 1 47.5μs 0.0% 47.5μs 1.55KiB 0.0% 1.55KiB Instantiation AtomicNonlocal 1 4.66ms 0.0% 4.66ms 1.01MiB 0.0% 1.01MiB Instantiation Ewald 1 812μs 0.0% 812μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 778μs 0.0% 778μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 292μs 0.0% 292μs 296KiB 0.0% 296KiB Instantiation Hartree 1 167μs 0.0% 167μs 82.4KiB 0.0% 82.4KiB enforce_real! 1 33.6μs 0.0% 33.6μs 1.55KiB 0.0% 1.55KiB Instantiation PspCorrection 1 61.6μs 0.0% 61.6μs 928B 0.0% 928B Instantiation Kinetic 1 52.4μs 0.0% 52.4μs 43.2KiB 0.0% 43.2KiB _check_kpoint_reduction 1 34.1μs 0.0% 34.1μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.73μs 0.0% 3.73μs 0.00B 0.0% 0.00B symmetry_operations 1 7.85ms 0.0% 7.85ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 163μs 0.0% 163μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 72.8μs 0.0% 36.4μs 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.582 Commit c0a1728d50* (2025-05-13 03:35 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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_LOAD_PATH = @:/tmp/jl_ydFy9W DFTK Version 0.7.11 Julia Version 1.13.0-DEV.582 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 -7.825247406741 -0.64 0.80 8.7 5.98s 2 -7.831038827952 -2.24 -1.12 0.80 1.0 2.68s 3 -7.832272335835 -2.91 -1.57 0.80 3.0 137ms 4 -7.832324690948 -4.28 -1.60 0.80 1.0 122ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 109s / 94.6% 3.24GiB / 94.7% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 91.9s 88.9% 91.9s 2.92GiB 95.1% 2.92GiB energy 1 30.3s 29.3% 30.3s 1.03GiB 33.6% 1.03GiB ene_ops: xc 1 7.87s 7.6% 7.87s 416MiB 13.2% 416MiB ene_ops: nonlocal 1 2.20s 2.1% 2.20s 104MiB 3.3% 104MiB ene_ops: hartree 1 956ms 0.9% 956ms 38.4MiB 1.2% 38.4MiB ene_ops: kinetic 1 915ms 0.9% 915ms 18.0MiB 0.6% 18.0MiB ene_ops: local 1 877μs 0.0% 877μs 1.49MiB 0.0% 1.49MiB compute_density 1 7.67s 7.4% 7.67s 228MiB 7.2% 228MiB symmetrize_ρ 1 2.45s 2.4% 2.45s 67.4MiB 2.1% 67.4MiB Instantiation AtomicNonlocal 1 5.81s 5.6% 5.81s 202MiB 6.4% 202MiB Instantiation AtomicLocal 1 5.77s 5.6% 5.77s 188MiB 6.0% 188MiB enforce_real! 1 120μs 0.0% 120μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 5.08s 4.9% 5.08s 170MiB 5.4% 170MiB precomp: Ewald 1 3.05s 2.9% 3.05s 52.9MiB 1.7% 52.9MiB Instantiation Xc 1 3.90s 3.8% 3.90s 187MiB 5.9% 187MiB Instantiation Hartree 1 1.97s 1.9% 1.97s 96.1MiB 3.1% 96.1MiB enforce_real! 1 110μs 0.0% 110μs 2.02KiB 0.0% 2.02KiB Instantiation Kinetic 1 825ms 0.8% 825ms 29.6MiB 0.9% 29.6MiB Instantiation PspCorrection 1 625ms 0.6% 625ms 18.0MiB 0.6% 18.0MiB build_kpoints 1 3.15ms 0.0% 3.15ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 287μs 0.0% 287μs 8.20KiB 0.0% 8.20KiB _check_kpoint_reduction 1 17.9μs 0.0% 17.9μs 0.00B 0.0% 0.00B self_consistent_field 1 8.95s 8.7% 8.95s 123MiB 3.9% 123MiB energy_hamiltonian 5 5.80s 5.6% 1.16s 51.9MiB 1.7% 10.4MiB ene_ops 5 5.80s 5.6% 1.16s 47.5MiB 1.5% 9.51MiB ene_ops: xc 5 4.00s 3.9% 800ms 35.0MiB 1.1% 7.01MiB ene_ops: hartree 5 5.61ms 0.0% 1.12ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.05ms 0.0% 209μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 698μs 0.0% 140μs 100KiB 0.0% 19.9KiB ene_ops: kinetic 5 692μs 0.0% 138μs 56.0KiB 0.0% 11.2KiB energy 4 1.93s 1.9% 482ms 15.5MiB 0.5% 3.88MiB ene_ops: xc 4 22.3ms 0.0% 5.58ms 4.32MiB 0.1% 1.08MiB ene_ops: hartree 4 4.47ms 0.0% 1.12ms 4.24MiB 0.1% 1.06MiB ene_ops: local 4 839μs 0.0% 210μs 875KiB 0.0% 219KiB ene_ops: nonlocal 4 718μs 0.0% 179μs 100KiB 0.0% 24.9KiB ene_ops: kinetic 4 690μs 0.0% 173μs 50.2KiB 0.0% 12.6KiB save_scfres 4 646ms 0.6% 162ms 7.12MiB 0.2% 1.78MiB LOBPCG 12 394ms 0.4% 32.8ms 29.3MiB 0.9% 2.44MiB DftHamiltonian multiplication 53 325ms 0.3% 6.13ms 6.75MiB 0.2% 130KiB local+kinetic 453 316ms 0.3% 698μs 319KiB 0.0% 720B nonlocal 53 4.47ms 0.0% 84.3μs 288KiB 0.0% 5.44KiB ortho! X vs Y 70 19.3ms 0.0% 276μs 4.29MiB 0.1% 62.7KiB ortho! 136 7.25ms 0.0% 53.3μs 1.53MiB 0.0% 11.5KiB rayleigh_ritz 41 15.1ms 0.0% 368μs 1.96MiB 0.1% 48.9KiB ortho! 41 2.13ms 0.0% 51.9μs 338KiB 0.0% 8.23KiB preconditioning 53 5.34ms 0.0% 101μs 211KiB 0.0% 3.98KiB Update residuals 53 5.06ms 0.0% 95.4μs 2.91MiB 0.1% 56.2KiB ortho! 12 1.20ms 0.0% 100μs 150KiB 0.0% 12.5KiB compute_density 4 129ms 0.1% 32.4ms 6.24MiB 0.2% 1.56MiB symmetrize_ρ 4 77.8ms 0.1% 19.5ms 4.97MiB 0.2% 1.24MiB KerkerDosMixing 4 17.7ms 0.0% 4.43ms 8.37MiB 0.3% 2.09MiB KerkerMixing 4 17.1ms 0.0% 4.29ms 8.04MiB 0.3% 2.01MiB enforce_real! 4 516μs 0.0% 129μs 8.06KiB 0.0% 2.02KiB Anderson acceleration 3 2.43ms 0.0% 810μs 1.50MiB 0.0% 514KiB ortho_qr 3 821μs 0.0% 274μs 443KiB 0.0% 148KiB save_scfres 2 2.29s 2.2% 1.14s 24.8MiB 0.8% 12.4MiB PlaneWaveBasis 1 251ms 0.2% 251ms 6.35MiB 0.2% 6.35MiB Instantiation AtomicLocal 1 4.00ms 0.0% 4.00ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 125μs 0.0% 125μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 1.91ms 0.0% 1.91ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.89ms 0.0% 1.89ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.34ms 0.0% 1.34ms 732KiB 0.0% 732KiB build_kpoints 1 851μs 0.0% 851μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 423μs 0.0% 423μs 328KiB 0.0% 328KiB enforce_real! 1 112μs 0.0% 112μs 2.02KiB 0.0% 2.02KiB Instantiation Xc 1 92.6μs 0.0% 92.6μs 848B 0.0% 848B Instantiation Kinetic 1 55.0μs 0.0% 55.0μs 69.3KiB 0.0% 69.3KiB Instantiation PspCorrection 1 37.7μs 0.0% 37.7μs 896B 0.0% 896B _check_kpoint_reduction 1 18.2μs 0.0% 18.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.15μs 0.0% 1.15μs 0.00B 0.0% 0.00B symmetry_operations 1 17.2ms 0.0% 17.2ms 75.4KiB 0.0% 75.4KiB _check_symmetries 1 162μs 0.0% 162μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 128μs 0.0% 128μs 2.02KiB 0.0% 2.02KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m44.5s Testing AiidaDFTK tests passed Testing completed after 679.43s PkgEval succeeded after 1277.68s