Package evaluation to test AiidaDFTK on Julia 1.12.4 (422f456051*) started at 2026-01-29T14:02:32.113 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.12` Set-up completed after 8.33s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.12/Project.toml` [26386dbc] + AiidaDFTK v0.2.1 Updating `~/.julia/environments/v1.12/Manifest.toml` [47edcb42] + ADTypes v1.21.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.43 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.1 [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 v0.5.31 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.6 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.31 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.20 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.3 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.15 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.6 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.16.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.3.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [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 v7.5.1 [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 v1.13.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [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 v1.0.1 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 [f761d5c5] + Spglib v1.0.1 [aedffcd0] + Static v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.10 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [1986cc42] + Unitful v1.27.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.1.0 [4ee394cb] + CUDA_Driver_jll v13.1.0+2 [76a88914] + CUDA_Runtime_jll v0.20.1+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 v5.0.9+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 v2.7.0+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 v1.12.1 [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 v8.15.0+0 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.11.4 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [bea87d4a] + SuiteSparse_jll v7.8.3+2 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.7.0+0 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 17.87s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling packages... 6771.0 ms ✓ Libxc_GPU_jll 1165.0 ms ✓ PseudoPotentialIO 7331.4 ms ✓ Libxc 428420.3 ms ✓ DFTK 37638.3 ms ✓ DFTK → DFTKJSON3Ext 102921.2 ms ✓ DFTK → DFTKJLD2Ext 195290.6 ms ✓ AiidaDFTK 7 dependencies successfully precompiled in 784 seconds. 216 already precompiled. 1 dependency had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.12.4 │ Commit 422f456051* (2026-01-28 21:03 UTC) │ Platform Info: │ OS: Linux (x86_64-linux-gnu) │ CPU: 128 × AMD EPYC 7502 32-Core Processor │ WORD_SIZE: 64 │ LLVM: libLLVM-18.1.7 (ORCJIT, znver2) │ GC: Built with stock GC │ Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) │ Environment: │ JULIA_CPU_THREADS = 1 │ JULIA_NUM_PRECOMPILE_TASKS = 1 │ JULIA_PKG_PRECOMPILE_AUTO = 0 │ JULIA_PKGEVAL = true │ JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: │ JULIA_NUM_THREADS = 1 │ JULIA_LOAD_PATH = /tmp/jl_C24IZU/Project.toml:/home/pkgeval/.julia/environments/v1.12/Project.toml:/opt/julia/share/julia/stdlib/v1.12 │ │ DFTK Version 0.7.20 │ Julia Version 1.12.4 │ 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 │ │ │ │ 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 │ │ Estimated memory usage (per MPI process): │ nonlocal projectors : 193KiB │ single ψ : 154KiB │ single ρ : 108KiB │ peak memory (SCF) : 2.06MiB │ │ 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() │ DFTK.AtomicLocal() │ DFTK.AtomicNonlocal() │ DFTK.Ewald(nothing) │ DFTK.PspCorrection() │ Hartree() │ Xc(lda_x, lda_c_pw) │ DFTK.Entropy() │ n Energy log10(ΔE) log10(Δρ) α Diag Δtime │ --- --------------- --------- --------- ---- ---- ------ │ 1 -7.825339948832 -0.64 0.80 8.3 27.8s │ 2 -7.830761476370 -2.27 -1.09 0.80 1.0 30.5s │ 3 -7.832309272962 -2.81 -1.62 0.80 3.3 1.42s │ 4 -7.832590447213 -3.55 -1.93 0.80 1.3 431ms │ 5 -7.832608819277 -4.74 -2.41 0.80 1.7 497ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 120s / 61.8% 3.42GiB / 50.5% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 61.1s 82.5% 61.1s 1.39GiB 80.6% 1.39GiB │ save_scfres 5 19.2s 25.9% 3.84s 455MiB 25.7% 91.0MiB │ LOBPCG 15 10.5s 14.1% 698ms 53.2MiB 3.0% 3.55MiB │ DftHamiltonian multiplication 62 2.64s 3.6% 42.6ms 10.6MiB 0.6% 175KiB │ local 529 1.05s 1.4% 1.99ms 276KiB 0.0% 535B │ nonlocal 62 664ms 0.9% 10.7ms 1.40MiB 0.1% 23.1KiB │ Update residuals 62 665ms 0.9% 10.7ms 3.85MiB 0.2% 63.6KiB │ preconditioning 62 216ms 0.3% 3.48ms 176KiB 0.0% 2.84KiB │ ortho! X vs Y 79 55.3ms 0.1% 700μs 4.44MiB 0.3% 57.6KiB │ ortho! 165 17.3ms 0.0% 105μs 1.65MiB 0.1% 10.2KiB │ rayleigh_ritz 47 16.9ms 0.0% 361μs 1.83MiB 0.1% 40.0KiB │ ortho! 15 3.20ms 0.0% 213μs 177KiB 0.0% 11.8KiB │ energy_hamiltonian 6 7.77s 10.5% 1.30s 25.5MiB 1.4% 4.25MiB │ ene_ops 6 5.56s 7.5% 927ms 18.9MiB 1.1% 3.15MiB │ ene_ops: xc 6 1.75s 2.4% 292ms 7.70MiB 0.4% 1.28MiB │ ene_ops: hartree 6 350ms 0.5% 58.3ms 6.95MiB 0.4% 1.16MiB │ ene_ops: kinetic 6 108ms 0.1% 18.0ms 88.3KiB 0.0% 14.7KiB │ ene_ops: local 6 14.8ms 0.0% 2.46ms 1.28MiB 0.1% 219KiB │ ene_ops: nonlocal 6 1.57ms 0.0% 261μs 127KiB 0.0% 21.2KiB │ energy 5 1.22s 1.6% 245ms 13.0MiB 0.7% 2.60MiB │ ene_ops: nonlocal 5 199ms 0.3% 39.7ms 322KiB 0.0% 64.3KiB │ ene_ops: kinetic 5 69.6ms 0.1% 13.9ms 99.5KiB 0.0% 19.9KiB │ ene_ops: xc 5 53.4ms 0.1% 10.7ms 5.39MiB 0.3% 1.08MiB │ ene_ops: hartree 5 27.6ms 0.0% 5.52ms 5.30MiB 0.3% 1.06MiB │ ene_ops: local 5 11.9ms 0.0% 2.38ms 1.07MiB 0.1% 219KiB │ KerkerDosMixing 5 1.18s 1.6% 237ms 68.6MiB 3.9% 13.7MiB │ KerkerMixing 5 910ms 1.2% 182ms 60.4MiB 3.4% 12.1MiB │ enforce_real! 5 11.0ms 0.0% 2.20ms 2.19KiB 0.0% 448B │ compute_density 5 1.08s 1.5% 217ms 7.69MiB 0.4% 1.54MiB │ symmetrize_ρ 5 835ms 1.1% 167ms 5.90MiB 0.3% 1.18MiB │ Anderson acceleration 4 889ms 1.2% 222ms 3.36MiB 0.2% 860KiB │ ortho_qr 3 1.27ms 0.0% 423μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.61s 10.3% 7.61s 145MiB 8.2% 145MiB │ Instantiation AtomicNonlocal 1 2.04s 2.8% 2.04s 117MiB 6.6% 117MiB │ Instantiation AtomicLocal 1 964ms 1.3% 964ms 4.24MiB 0.2% 4.24MiB │ enforce_real! 1 2.12ms 0.0% 2.12ms 432B 0.0% 432B │ Instantiation Xc 1 906ms 1.2% 906ms 765KiB 0.0% 765KiB │ Instantiation Ewald 1 884ms 1.2% 884ms 760KiB 0.0% 760KiB │ precomp: Ewald 1 704ms 0.9% 704ms 616KiB 0.0% 616KiB │ Instantiation PspCorrection 1 344ms 0.5% 344ms 12.6MiB 0.7% 12.6MiB │ Instantiation Hartree 1 331ms 0.4% 331ms 510KiB 0.0% 510KiB │ enforce_real! 1 2.03ms 0.0% 2.03ms 448B 0.0% 448B │ Instantiation Kinetic 1 178ms 0.2% 178ms 189KiB 0.0% 189KiB │ build_kpoints 1 4.56ms 0.0% 4.56ms 1.16MiB 0.1% 1.16MiB │ _check_kpoint_reduction 1 31.5μs 0.0% 31.5μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 27.4μs 0.0% 27.4μs 208B 0.0% 208B │ save_scfres 2 4.54s 6.1% 2.27s 187MiB 10.6% 93.5MiB │ symmetry_operations 1 844ms 1.1% 844ms 11.4MiB 0.6% 11.4MiB │ _check_symmetries 1 284μs 0.0% 284μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 2.21ms 0.0% 2.21ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 822.33s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_aItO3U/Project.toml` [26386dbc] AiidaDFTK v0.2.1 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.20 [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 v1.3.3 [90137ffa] StaticArrays v1.9.16 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.27.0 [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 v1.12.1 [8dfed614] Test v1.11.0 Status `/tmp/jl_aItO3U/Manifest.toml` [47edcb42] ADTypes v1.21.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.43 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.1 [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 v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.6 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.31 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.20 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.3 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.15 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.6 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.3 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.1 [1a297f60] FillArrays v1.16.0 [6a86dc24] FiniteDiff v2.29.0 [f6369f11] ForwardDiff v1.3.1 [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 v0.16.2 [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 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Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Precompiling packages... 9778.7 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 10 seconds. 23 already precompiled. ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/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/3GoiH/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/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351955683 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 Precompiling packages... 19789.4 ms ✓ HDF5 1 dependency successfully precompiled in 20 seconds. 41 already precompiled. Precompiling packages... 6042.4 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 6 seconds. 48 already precompiled. ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.12.4 Commit 422f456051* (2026-01-28 21:03 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_aItO3U DFTK Version 0.7.20 Julia Version 1.12.4 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: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 228KiB single ψ : 152KiB single ρ : 52.7KiB peak memory (SCF) : 1.29MiB 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 -115.5044012174 0.21 1.250 1.250 0.80 5.5 99.4s 2 -116.7717834320 0.10 -0.16 1.500 1.500 0.80 2.0 77.1s 3 -117.1166549691 -0.46 -0.58 1.500 1.504 0.80 2.7 2.86s 4 -117.1404118436 -1.62 -0.82 1.500 1.502 0.80 2.0 820ms 5 -117.1538662412 -1.87 -1.18 1.500 1.500 0.80 2.0 142ms 6 -117.1559808580 -2.67 -1.42 1.500 1.503 0.80 1.7 163ms 7 -117.1560972800 -3.93 -1.99 1.500 1.501 0.80 1.0 84.4ms 8 -117.1561417031 -4.35 -2.61 1.500 1.501 0.80 1.0 77.0ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 232s / 85.0% 1.10GiB / 74.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 181s 92.3% 181s 771MiB 92.1% 771MiB save_scfres 8 54.8s 27.9% 6.85s 58.9MiB 7.0% 7.36MiB energy_hamiltonian 9 40.5s 20.6% 4.50s 235MiB 28.0% 26.1MiB ene_ops 9 34.8s 17.7% 3.87s 230MiB 27.4% 25.5MiB ene_ops: xc 9 12.4s 6.3% 1.37s 213MiB 25.4% 23.7MiB ene_ops: hartree 9 685ms 0.3% 76.1ms 2.55MiB 0.3% 290KiB ene_ops: kinetic 9 284ms 0.1% 31.5ms 198KiB 0.0% 22.0KiB ene_ops: nonlocal 9 2.39ms 0.0% 266μs 770KiB 0.1% 85.6KiB ene_ops: local 9 1.14ms 0.0% 127μs 518KiB 0.1% 57.5KiB LOBPCG 48 30.1s 15.3% 627ms 57.6MiB 6.9% 1.20MiB DftHamiltonian multiplication 155 5.62s 2.9% 36.2ms 11.2MiB 1.3% 74.2KiB nonlocal 155 1.97s 1.0% 12.7ms 2.87MiB 0.3% 19.0KiB local 1.77k 716ms 0.4% 405μs 519KiB 0.1% 301B Update residuals 155 2.47s 1.3% 15.9ms 3.93MiB 0.5% 26.0KiB preconditioning 155 717ms 0.4% 4.63ms 215KiB 0.0% 1.39KiB rayleigh_ritz 107 87.9ms 0.0% 822μs 6.35MiB 0.8% 60.8KiB ortho! X vs Y 166 30.6ms 0.0% 184μs 8.72MiB 1.0% 53.8KiB ortho! 353 16.4ms 0.0% 46.5μs 5.35MiB 0.6% 15.5KiB ortho! 48 3.29ms 0.0% 68.5μs 709KiB 0.1% 14.8KiB energy 8 5.89s 3.0% 736ms 50.3MiB 6.0% 6.28MiB ene_ops: nonlocal 8 1.52s 0.8% 190ms 965KiB 0.1% 121KiB ene_ops: xc 8 94.0ms 0.0% 11.8ms 38.1MiB 4.6% 4.77MiB ene_ops: kinetic 8 27.5ms 0.0% 3.43ms 164KiB 0.0% 20.5KiB ene_ops: hartree 8 2.29ms 0.0% 286μs 2.13MiB 0.3% 272KiB ene_ops: local 8 974μs 0.0% 122μs 460KiB 0.1% 57.5KiB KerkerDosMixing 8 3.03s 1.5% 379ms 43.7MiB 5.2% 5.47MiB KerkerMixing 8 2.27s 1.2% 283ms 43.2MiB 5.2% 5.40MiB enforce_real! 16 2.03ms 0.0% 127μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.58s 1.3% 369ms 4.53MiB 0.5% 663KiB compute_density 8 895ms 0.5% 112ms 5.96MiB 0.7% 763KiB symmetrize_ρ 8 136ms 0.1% 17.0ms 4.65MiB 0.6% 596KiB ortho_qr 12 2.28ms 0.0% 190μs 670KiB 0.1% 55.8KiB compute_forces 1 9.78s 5.0% 9.78s 60.0MiB 7.2% 60.0MiB forces: xc 1 193ms 0.1% 193ms 5.18MiB 0.6% 5.18MiB forces: local 1 119ms 0.1% 119ms 506KiB 0.1% 506KiB forces: nonlocal 1 6.08ms 0.0% 6.08ms 1.59MiB 0.2% 1.59MiB save_scfres 2 5.39s 2.7% 2.70s 2.64MiB 0.3% 1.32MiB PlaneWaveBasis 1 56.6ms 0.0% 56.6ms 3.31MiB 0.4% 3.31MiB Instantiation AtomicLocal 1 12.7ms 0.0% 12.7ms 482KiB 0.1% 482KiB enforce_real! 1 116μs 0.0% 116μs 384B 0.0% 384B Instantiation Xc 1 7.85ms 0.0% 7.85ms 574KiB 0.1% 574KiB enforce_real! 1 120μs 0.0% 120μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.61ms 0.0% 4.61ms 1.02MiB 0.1% 1.02MiB Instantiation Ewald 1 955μs 0.0% 955μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 882μs 0.0% 882μs 2.84KiB 0.0% 2.84KiB build_kpoints 1 271μs 0.0% 271μs 296KiB 0.0% 296KiB Instantiation Hartree 1 248μs 0.0% 248μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 117μs 0.0% 117μs 432B 0.0% 432B Instantiation Kinetic 1 99.2μs 0.0% 99.2μs 43.8KiB 0.0% 43.8KiB Instantiation PspCorrection 1 78.8μs 0.0% 78.8μs 1.50KiB 0.0% 1.50KiB _check_kpoint_reduction 1 39.3μs 0.0% 39.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 13.3μs 0.0% 13.3μs 192B 0.0% 192B symmetry_operations 1 6.80ms 0.0% 6.80ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 139μs 0.0% 139μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 240μs 0.0% 120μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.12.4 Commit 422f456051* (2026-01-28 21:03 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_aItO3U DFTK Version 0.7.20 Julia Version 1.12.4 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/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 193KiB single ψ : 154KiB single ρ : 108KiB peak memory (SCF) : 2.06MiB 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 -7.825305743187 -0.64 0.80 8.3 5.77s 2 -7.830762022569 -2.26 -1.09 0.80 1.0 2.62s 3 -7.832312898617 -2.81 -1.62 0.80 3.3 226ms 4 -7.832590153898 -3.56 -1.92 0.80 1.0 109ms 5 -7.832608902317 -4.73 -2.42 0.80 1.3 353ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 118s / 95.6% 3.20GiB / 97.0% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 101s 89.5% 101s 2.99GiB 96.5% 2.99GiB energy 1 32.0s 28.4% 32.0s 892MiB 28.1% 892MiB ene_ops: xc 1 5.86s 5.2% 5.86s 205MiB 6.4% 205MiB ene_ops: nonlocal 1 2.56s 2.3% 2.56s 107MiB 3.4% 107MiB ene_ops: kinetic 1 1.73s 1.5% 1.73s 52.9MiB 1.7% 52.9MiB ene_ops: hartree 1 955ms 0.8% 955ms 39.2MiB 1.2% 39.2MiB ene_ops: local 1 820μs 0.0% 820μs 1.49MiB 0.0% 1.49MiB Instantiation AtomicNonlocal 1 6.72s 6.0% 6.72s 258MiB 8.1% 258MiB Instantiation AtomicLocal 1 6.37s 5.7% 6.37s 189MiB 6.0% 189MiB enforce_real! 1 937μs 0.0% 937μs 384B 0.0% 384B Instantiation Ewald 1 5.82s 5.2% 5.82s 187MiB 5.9% 187MiB precomp: Ewald 1 3.51s 3.1% 3.51s 58.9MiB 1.9% 58.9MiB Instantiation Xc 1 4.80s 4.3% 4.80s 190MiB 6.0% 190MiB compute_density 1 3.67s 3.3% 3.67s 116MiB 3.6% 116MiB symmetrize_ρ 1 2.50s 2.2% 2.50s 68.6MiB 2.2% 68.6MiB Instantiation Hartree 1 1.54s 1.4% 1.54s 68.8MiB 2.2% 68.8MiB enforce_real! 1 592μs 0.0% 592μs 432B 0.0% 432B Instantiation Kinetic 1 990ms 0.9% 990ms 31.0MiB 1.0% 31.0MiB Instantiation PspCorrection 1 625ms 0.6% 625ms 16.4MiB 0.5% 16.4MiB build_kpoints 1 3.31ms 0.0% 3.31ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 340μs 0.0% 340μs 8.62KiB 0.0% 8.62KiB _check_kpoint_reduction 1 17.2μs 0.0% 17.2μs 0.00B 0.0% 0.00B self_consistent_field 1 9.13s 8.1% 9.13s 94.3MiB 3.0% 94.3MiB energy_hamiltonian 6 5.73s 5.1% 954ms 20.4MiB 0.6% 3.39MiB ene_ops 6 5.63s 5.0% 938ms 15.1MiB 0.5% 2.52MiB ene_ops: xc 6 3.94s 3.5% 657ms 6.98MiB 0.2% 1.16MiB ene_ops: hartree 6 8.64ms 0.0% 1.44ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 2.10ms 0.0% 350μs 1.28MiB 0.0% 219KiB ene_ops: kinetic 6 960μs 0.0% 160μs 58.9KiB 0.0% 9.82KiB ene_ops: nonlocal 6 900μs 0.0% 150μs 125KiB 0.0% 20.8KiB energy 5 1.64s 1.5% 329ms 12.2MiB 0.4% 2.45MiB ene_ops: xc 5 28.4ms 0.0% 5.68ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 7.28ms 0.0% 1.46ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.93ms 0.0% 385μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 895μs 0.0% 179μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 852μs 0.0% 170μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.15s 1.0% 229ms 2.07MiB 0.1% 424KiB LOBPCG 15 441ms 0.4% 29.4ms 31.5MiB 1.0% 2.10MiB DftHamiltonian multiplication 60 375ms 0.3% 6.25ms 7.40MiB 0.2% 126KiB local 520 359ms 0.3% 689μs 106KiB 0.0% 208B nonlocal 60 5.42ms 0.0% 90.4μs 331KiB 0.0% 5.51KiB ortho! X vs Y 75 20.1ms 0.0% 268μs 4.15MiB 0.1% 56.7KiB ortho! 158 8.84ms 0.0% 55.9μs 1.48MiB 0.0% 9.58KiB rayleigh_ritz 45 14.4ms 0.0% 319μs 1.74MiB 0.1% 39.6KiB Update residuals 60 5.67ms 0.0% 94.6μs 3.31MiB 0.1% 56.5KiB preconditioning 60 3.86ms 0.0% 64.4μs 19.3KiB 0.0% 330B ortho! 15 1.64ms 0.0% 110μs 168KiB 0.0% 11.2KiB compute_density 5 125ms 0.1% 25.0ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 96.5ms 0.1% 19.3ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 24.8ms 0.0% 4.97ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 23.2ms 0.0% 4.65ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.58ms 0.0% 517μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.46ms 0.0% 1.12ms 2.65MiB 0.1% 678KiB ortho_qr 3 1.09ms 0.0% 362μs 443KiB 0.0% 148KiB save_scfres 2 2.39s 2.1% 1.20s 9.38MiB 0.3% 4.69MiB PlaneWaveBasis 1 260ms 0.2% 260ms 6.42MiB 0.2% 6.42MiB Instantiation AtomicLocal 1 4.97ms 0.0% 4.97ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 471μs 0.0% 471μs 384B 0.0% 384B Instantiation Ewald 1 1.88ms 0.0% 1.88ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.86ms 0.0% 1.86ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.47ms 0.0% 1.47ms 746KiB 0.0% 746KiB build_kpoints 1 1.41ms 0.0% 1.41ms 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 777μs 0.0% 777μs 218KiB 0.0% 218KiB enforce_real! 1 460μs 0.0% 460μs 432B 0.0% 432B Instantiation Xc 1 161μs 0.0% 161μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 70.3μs 0.0% 70.3μs 1.28KiB 0.0% 1.28KiB Instantiation Kinetic 1 61.3μs 0.0% 61.3μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 18.2μs 0.0% 18.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.19μs 0.0% 2.19μs 0.00B 0.0% 0.00B symmetry_operations 1 14.7ms 0.0% 14.7ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 139μs 0.0% 139μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 486μs 0.0% 486μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 10m00.9s Testing AiidaDFTK tests passed Testing completed after 694.99s PkgEval succeeded after 1564.06s