Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.30 (073666df8b*) started at 2025-11-05T00:05:51.380 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.81s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [47edcb42] + ADTypes v1.18.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.22.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.31 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.30 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.18 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.2 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.10 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.2.2 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.2 [66e17ffc] + Libxc v0.3.20 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [5751a51d] + PseudoPotentialData v0.2.4 ⌅ [cb339c56] + PseudoPotentialIO v0.1.1 [43287f4e] + PtrArrays v1.3.0 [c84ed2f1] + Ratios v0.4.5 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.10 [431bcebd] + SciMLPublic v1.0.0 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 ⌅ [f761d5c5] + Spglib v0.9.7 [aedffcd0] + Static v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.7 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.25.1 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.0.2+0 [76a88914] + CUDA_Runtime_jll v0.19.2+0 [f5851436] + FFTW_jll v3.3.11+0 ⌃ [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+2 [a56a6d9d] + Libxc_jll v7.0.0+2 [856f044c] + MKL_jll v2025.2.0+0 [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.1+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 ⌅ [ac4a9f1e] + spglib_jll v2.1.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [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 v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [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 v1.0.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [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 v8.16.0+0 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.9.9 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.67.1+0 [3f19e933] + p7zip_jll v17.6.0+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 15.59s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... ┌ Error: Failed to use TestEnv.jl; test dependencies will not be precompiled │ exception = │ UndefVarError: `project_rel_path` not defined in `TestEnv` │ Suggestion: this global was defined as `Pkg.Operations.project_rel_path` but not assigned a value. │ Stacktrace: │ [1] get_test_dir(ctx::Pkg.Types.Context, pkgspec::PackageSpec) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:9 │ [6] top-level scope │ @ /PkgEval.jl/scripts/precompile.jl:24 │ [7] include(mod::Module, _path::String) │ @ Base ./Base.jl:309 │ [8] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:344 │ [9] _start() │ @ Base ./client.jl:577 └ @ Main /PkgEval.jl/scripts/precompile.jl:26 Precompiling package dependencies... Precompiling packages... 1465.1 ms ✓ spglib_jll 6655.3 ms ✓ AtomsCalculators 6192.9 ms ✓ PseudoPotentialData 1215.1 ms ✓ PseudoPotentialIO 11711.4 ms ✓ MPI 6617.6 ms ✓ Libxc_GPU_jll 3244.6 ms ✓ Unitful → ForwardDiffExt 2989.4 ms ✓ Interpolations → InterpolationsForwardDiffExt 2493.4 ms ✓ DftFunctionals 3284.1 ms ✓ Spglib 8761.1 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 7107.8 ms ✓ Libxc 2209.8 ms ✓ Brillouin → BrillouinSpglibExt 178695.8 ms ✓ DFTK 36960.8 ms ✓ DFTK → DFTKJLD2Ext 35290.0 ms ✓ DFTK → DFTKJSON3Ext 175302.9 ms ✓ AiidaDFTK 17 dependencies successfully precompiled in 494 seconds. 203 already precompiled. 2 dependencies had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.14.0-DEV.30 │ Commit 073666df8b* (2025-11-04 07:22 UTC) │ Platform Info: │ OS: Linux (x86_64-linux-gnu) │ CPU: 128 × AMD EPYC 7502 32-Core Processor │ WORD_SIZE: 64 │ LLVM: libLLVM-20.1.8 (ORCJIT, znver2) │ GC: Built with stock GC │ Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) │ Environment: │ JULIA_NUM_PRECOMPILE_TASKS = 1 │ JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: │ JULIA_PKG_PRECOMPILE_AUTO = 0 │ JULIA_PKGEVAL = true │ JULIA_NUM_THREADS = 1 │ JULIA_CPU_THREADS = 1 │ JULIA_LOAD_PATH = /home/pkgeval/.julia/environments/v1.14/Project.toml:/opt/julia/share/julia/stdlib/v1.14 │ │ DFTK Version 0.7.18 │ Julia Version 1.14.0-DEV.30 │ 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 │ │ 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 -7.825326399454 -0.64 0.80 8.7 29.6s │ 2 -7.830784454477 -2.26 -1.09 0.80 1.0 28.1s │ 3 -7.832313776251 -2.82 -1.62 0.80 3.3 1.23s │ 4 -7.832583819851 -3.57 -1.87 0.80 1.3 277ms │ 5 -7.832608481880 -4.61 -2.39 0.80 1.3 270ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 114s / 62.8% 5.37GiB / 64.2% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 59.8s 83.7% 59.8s 2.96GiB 85.7% 2.96GiB │ save_scfres 5 17.8s 24.9% 3.56s 891MiB 25.2% 178MiB │ LOBPCG 15 11.0s 15.5% 736ms 512MiB 14.5% 34.1MiB │ DftHamiltonian multiplication 62 2.41s 3.4% 38.8ms 58.0MiB 1.6% 957KiB │ local 531 867ms 1.2% 1.63ms 2.65MiB 0.1% 5.10KiB │ nonlocal 62 734ms 1.0% 11.8ms 34.4MiB 1.0% 569KiB │ Update residuals 62 538ms 0.8% 8.67ms 9.48MiB 0.3% 157KiB │ preconditioning 62 277ms 0.4% 4.46ms 21.0MiB 0.6% 347KiB │ ortho! X vs Y 79 72.0ms 0.1% 912μs 6.66MiB 0.2% 86.3KiB │ ortho! 162 33.4ms 0.0% 206μs 3.30MiB 0.1% 20.9KiB │ rayleigh_ritz 47 14.8ms 0.0% 314μs 1.86MiB 0.1% 40.6KiB │ ortho! 15 4.25ms 0.0% 283μs 278KiB 0.0% 18.5KiB │ energy_hamiltonian 6 7.56s 10.6% 1.26s 338MiB 9.6% 56.4MiB │ ene_ops 6 5.61s 7.9% 934ms 304MiB 8.6% 50.6MiB │ ene_ops: xc 6 1.55s 2.2% 259ms 50.1MiB 1.4% 8.36MiB │ ene_ops: hartree 6 208ms 0.3% 34.7ms 7.33MiB 0.2% 1.22MiB │ ene_ops: kinetic 6 94.8ms 0.1% 15.8ms 503KiB 0.0% 83.8KiB │ ene_ops: local 6 9.89ms 0.0% 1.65ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.07ms 0.0% 179μs 127KiB 0.0% 21.2KiB │ energy 5 1.24s 1.7% 247ms 28.3MiB 0.8% 5.67MiB │ ene_ops: nonlocal 5 199ms 0.3% 39.7ms 3.07MiB 0.1% 630KiB │ ene_ops: kinetic 5 61.0ms 0.1% 12.2ms 96.0KiB 0.0% 19.2KiB │ ene_ops: xc 5 41.8ms 0.1% 8.36ms 5.39MiB 0.2% 1.08MiB │ ene_ops: hartree 5 20.9ms 0.0% 4.19ms 5.30MiB 0.2% 1.06MiB │ ene_ops: local 5 9.11ms 0.0% 1.82ms 1.07MiB 0.0% 219KiB │ compute_density 5 1.23s 1.7% 247ms 22.5MiB 0.6% 4.49MiB │ symmetrize_ρ 5 433ms 0.6% 86.7ms 7.72MiB 0.2% 1.54MiB │ KerkerDosMixing 5 1.01s 1.4% 202ms 61.4MiB 1.7% 12.3MiB │ KerkerMixing 5 775ms 1.1% 155ms 54.3MiB 1.5% 10.9MiB │ enforce_real! 5 6.67ms 0.0% 1.33ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 782ms 1.1% 196ms 19.7MiB 0.6% 4.92MiB │ ortho_qr 3 1.10ms 0.0% 366μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.26s 10.2% 7.26s 315MiB 8.9% 315MiB │ Instantiation AtomicNonlocal 1 1.72s 2.4% 1.72s 113MiB 3.2% 113MiB │ Instantiation AtomicLocal 1 986ms 1.4% 986ms 27.4MiB 0.8% 27.4MiB │ enforce_real! 1 1.51ms 0.0% 1.51ms 432B 0.0% 432B │ Instantiation Xc 1 875ms 1.2% 875ms 48.3MiB 1.4% 48.3MiB │ Instantiation Ewald 1 764ms 1.1% 764ms 28.1MiB 0.8% 28.1MiB │ precomp: Ewald 1 592ms 0.8% 592ms 21.0MiB 0.6% 21.0MiB │ Instantiation PspCorrection 1 531ms 0.7% 531ms 28.7MiB 0.8% 28.7MiB │ Instantiation Hartree 1 297ms 0.4% 297ms 9.52MiB 0.3% 9.52MiB │ enforce_real! 1 1.40ms 0.0% 1.40ms 448B 0.0% 448B │ Instantiation Kinetic 1 161ms 0.2% 161ms 2.82MiB 0.1% 2.82MiB │ build_kpoints 1 3.36ms 0.0% 3.36ms 1.16MiB 0.0% 1.16MiB │ Instantiation Entropy 1 33.3μs 0.0% 33.3μs 208B 0.0% 208B │ _check_kpoint_reduction 1 25.9μs 0.0% 25.9μs 16.0B 0.0% 16.0B │ save_scfres 2 3.62s 5.1% 1.81s 163MiB 4.6% 81.5MiB │ symmetry_operations 1 754ms 1.1% 754ms 26.0MiB 0.7% 26.0MiB │ _check_symmetries 1 349μs 0.0% 349μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.50ms 0.0% 1.50ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ ┌ DFTK │ WARNING: Constructor for type "Matrix" was extended in `DFTK` without explicit qualification or import. │ NOTE: Assumed "Matrix" refers to `Base.Matrix`. This behavior is deprecated and may differ in future versions. │ NOTE: This behavior may have differed in Julia versions prior to 1.12. │ Hint: If you intended to create a new generic function of the same name, use `function Matrix end`. │ Hint: To silence the warning, qualify `Matrix` as `Base.Matrix` in the method signature or explicitly `import Base: Matrix`. └ Precompilation completed after 519.12s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_fn4grv/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.18 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_fn4grv/Manifest.toml` [47edcb42] ADTypes v1.18.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.22.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.30 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.18 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.2 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.10 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.3 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.1 [1a297f60] FillArrays v1.14.0 [6a86dc24] FiniteDiff v2.29.0 [f6369f11] ForwardDiff v1.2.2 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [076d061b] HashArrayMappedTries v0.2.0 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.16.2 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.6 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.2 [66e17ffc] Libxc v0.3.20 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [3da0fdf6] MPIPreferences v0.1.11 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [429524aa] Optim v1.13.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [eebad327] PkgVersion v0.3.3 [f27b6e38] Polynomials v4.1.0 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [5751a51d] PseudoPotentialData v0.2.4 ⌅ [cb339c56] PseudoPotentialIO v0.1.1 [43287f4e] PtrArrays v1.3.0 [c84ed2f1] Ratios v0.4.5 [3cdcf5f2] RecipesBase v1.3.4 [189a3867] Reexport v1.2.2 [ae029012] Requires v1.3.1 [f2b01f46] Roots v2.2.10 [431bcebd] SciMLPublic v1.0.0 [7e506255] ScopedValues v1.5.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.2 [276daf66] SpecialFunctions v2.6.1 ⌅ [f761d5c5] Spglib v0.9.7 [aedffcd0] Static v1.3.1 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.7 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.29 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.0.2+0 [76a88914] CUDA_Runtime_jll v0.19.2+0 [f5851436] FFTW_jll v3.3.11+0 [0234f1f7] HDF5_jll v1.14.6+0 ⌃ [e33a78d0] Hwloc_jll v2.12.1+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v7.0.0+2 [a56a6d9d] Libxc_jll v7.0.0+2 [856f044c] MKL_jll v2025.2.0+0 [7cb0a576] MPICH_jll v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.8+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.15.1+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+1 ⌅ [ac4a9f1e] spglib_jll v2.1.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [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 v1.0.0 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [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 v1.0.0 [9e88b42a] Serialization v1.11.0 [1a1011a3] SharedArrays v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [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 v8.16.0+0 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.9.9 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efcefdf7] PCRE2_jll v10.47.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.67.1+0 [3f19e933] p7zip_jll v17.6.0+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. Testing Running tests... ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.14.0-DEV.30 Commit 073666df8b* (2025-11-04 07:22 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (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_fn4grv DFTK Version 0.7.18 Julia Version 1.14.0-DEV.30 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (15, 15, 15), 3375 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(gga_x_pbe+gga_c_pbe, 3D): lattice (in Bohr) : [-2.71176 , 2.71176 , 2.71176 ] [2.71176 , -2.71176 , 2.71176 ] [2.71176 , 2.71176 , -2.71176 ] unit cell volume : 79.765 Bohr³ atoms : Fe atom potentials : ElementPsp(:Fe, "../Fe.upf") num. electrons : 16 spin polarization : collinear temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(gga_x_pbe, gga_c_pbe) Entropy() n Energy log10(ΔE) log10(Δρ) Magnet |Magn| α Diag Δtime --- --------------- --------- --------- ------ ------ ---- ---- ------ 1 -115.5013098904 0.21 1.250 1.250 0.80 5.7 98.0s 2 -116.7719207071 0.10 -0.16 1.500 1.500 0.80 2.0 90.0s 3 -117.1161726169 -0.46 -0.58 1.500 1.504 0.80 2.7 2.72s 4 -117.1406476561 -1.61 -0.82 1.500 1.502 0.80 2.0 163ms 5 -117.1538305896 -1.88 -1.18 1.500 1.500 0.80 2.0 179ms 6 -117.1560261394 -2.66 -1.47 1.500 1.503 0.80 1.7 87.8ms 7 -117.1560934692 -4.17 -1.97 1.500 1.501 0.80 1.0 78.0ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 234s / 87.8% 3.10GiB / 87.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 192s 93.3% 192s 2.58GiB 95.7% 2.58GiB save_scfres 7 65.1s 31.6% 9.30s 680MiB 24.6% 97.2MiB energy_hamiltonian 8 35.3s 17.2% 4.42s 468MiB 16.9% 58.5MiB ene_ops 8 30.2s 14.7% 3.78s 438MiB 15.8% 54.7MiB ene_ops: xc 8 10.3s 5.0% 1.28s 186MiB 6.7% 23.3MiB ene_ops: hartree 8 565ms 0.3% 70.6ms 3.10MiB 0.1% 397KiB ene_ops: kinetic 8 245ms 0.1% 30.6ms 594KiB 0.0% 74.2KiB ene_ops: nonlocal 8 2.07ms 0.0% 258μs 673KiB 0.0% 84.1KiB ene_ops: local 8 672μs 0.0% 84.0μs 460KiB 0.0% 57.6KiB LOBPCG 42 33.4s 16.2% 795ms 557MiB 20.1% 13.3MiB DftHamiltonian multiplication 144 5.33s 2.6% 37.0ms 57.9MiB 2.1% 412KiB nonlocal 144 1.97s 1.0% 13.7ms 35.8MiB 1.3% 254KiB local 1.61k 689ms 0.3% 428μs 2.85MiB 0.1% 1.81KiB Update residuals 144 2.08s 1.0% 14.4ms 9.26MiB 0.3% 65.8KiB preconditioning 144 798ms 0.4% 5.54ms 21.0MiB 0.8% 149KiB ortho! X vs Y 162 88.6ms 0.0% 547μs 13.0MiB 0.5% 82.4KiB ortho! 346 52.3ms 0.0% 151μs 8.68MiB 0.3% 25.7KiB rayleigh_ritz 102 31.8ms 0.0% 312μs 5.99MiB 0.2% 60.2KiB ortho! 42 7.14ms 0.0% 170μs 912KiB 0.0% 21.7KiB energy 7 5.61s 2.7% 801ms 53.3MiB 1.9% 7.61MiB ene_ops: nonlocal 7 1.26s 0.6% 180ms 3.60MiB 0.1% 527KiB ene_ops: xc 7 55.9ms 0.0% 7.99ms 33.4MiB 1.2% 4.77MiB ene_ops: kinetic 7 24.1ms 0.0% 3.45ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.91ms 0.0% 273μs 1.86MiB 0.1% 272KiB ene_ops: local 7 498μs 0.0% 71.1μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.37s 1.6% 481ms 45.8MiB 1.7% 6.54MiB KerkerMixing 7 2.13s 1.0% 305ms 42.3MiB 1.5% 6.05MiB enforce_real! 14 1.85ms 0.0% 132μs 5.91KiB 0.0% 432B compute_density 7 3.28s 1.6% 468ms 18.8MiB 0.7% 2.69MiB symmetrize_ρ 7 130ms 0.1% 18.5ms 5.12MiB 0.2% 749KiB Anderson acceleration 6 2.50s 1.2% 416ms 19.9MiB 0.7% 3.31MiB ortho_qr 12 1.99ms 0.0% 166μs 670KiB 0.0% 55.8KiB compute_forces 1 9.52s 4.6% 9.52s 87.4MiB 3.2% 87.4MiB forces: local 1 113ms 0.1% 113ms 655KiB 0.0% 655KiB forces: xc 1 15.3ms 0.0% 15.3ms 5.18MiB 0.2% 5.18MiB forces: nonlocal 1 5.69ms 0.0% 5.69ms 1.59MiB 0.1% 1.59MiB save_scfres 2 4.22s 2.1% 2.11s 29.2MiB 1.1% 14.6MiB PlaneWaveBasis 1 50.6ms 0.0% 50.6ms 3.32MiB 0.1% 3.32MiB Instantiation Xc 1 12.1ms 0.0% 12.1ms 576KiB 0.0% 576KiB enforce_real! 1 72.5μs 0.0% 72.5μs 384B 0.0% 384B Instantiation AtomicLocal 1 9.00ms 0.0% 9.00ms 485KiB 0.0% 485KiB enforce_real! 1 76.4μs 0.0% 76.4μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 3.20ms 0.0% 3.20ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 646μs 0.0% 646μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 603μs 0.0% 603μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 159μs 0.0% 159μs 55.4KiB 0.0% 55.4KiB enforce_real! 1 70.7μs 0.0% 70.7μs 432B 0.0% 432B Instantiation PspCorrection 1 155μs 0.0% 155μs 4.33KiB 0.0% 4.33KiB build_kpoints 1 148μs 0.0% 148μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 63.6μs 0.0% 63.6μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 22.7μs 0.0% 22.7μs 0.00B 0.0% 0.00B Instantiation Entropy 1 6.34μs 0.0% 6.34μs 192B 0.0% 192B symmetry_operations 1 5.21ms 0.0% 5.21ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 104μs 0.0% 104μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 293μs 0.0% 146μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.14.0-DEV.30 Commit 073666df8b* (2025-11-04 07:22 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (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_fn4grv DFTK Version 0.7.18 Julia Version 1.14.0-DEV.30 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/N6gvd/src/pseudo/load_psp.jl:92 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (24, 24, 24), 13824 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(lda_x+lda_c_pw, 3D): lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] [5.13155 , 0 , 5.13155 ] [5.13155 , 5.13155 , 0 ] unit cell volume : 270.26 Bohr³ atoms : Si₂ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") ElementPsp(:Si, "hgh/lda/si-q4") num. electrons : 8 spin polarization : none temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(lda_x, lda_c_pw) Entropy() n Energy log10(ΔE) log10(Δρ) α Diag Δtime --- --------------- --------- --------- ---- ---- ------ 1 -7.825268034043 -0.64 0.80 8.0 5.09s 2 -7.830791235917 -2.26 -1.09 0.80 1.0 2.35s 3 -7.832314578444 -2.82 -1.62 0.80 3.0 135ms 4 -7.832580863501 -3.57 -1.85 0.80 1.3 136ms 5 -7.832608564289 -4.56 -2.37 0.80 1.0 102ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 94.8s / 95.0% 2.85GiB / 95.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 79.2s 88.0% 79.2s 2.56GiB 93.9% 2.56GiB energy 1 24.1s 26.8% 24.1s 802MiB 28.7% 802MiB ene_ops: xc 1 4.43s 4.9% 4.43s 184MiB 6.6% 184MiB ene_ops: nonlocal 1 1.98s 2.2% 1.98s 95.0MiB 3.4% 95.0MiB ene_ops: kinetic 1 1.45s 1.6% 1.45s 48.0MiB 1.7% 48.0MiB ene_ops: hartree 1 828ms 0.9% 828ms 36.5MiB 1.3% 36.5MiB ene_ops: local 1 753μs 0.0% 753μs 1.49MiB 0.1% 1.49MiB compute_density 1 6.65s 7.4% 6.65s 200MiB 7.1% 200MiB symmetrize_ρ 1 1.98s 2.2% 1.98s 62.8MiB 2.2% 62.8MiB Instantiation AtomicNonlocal 1 5.61s 6.2% 5.61s 228MiB 8.2% 228MiB Instantiation AtomicLocal 1 5.42s 6.0% 5.42s 173MiB 6.2% 173MiB enforce_real! 1 865μs 0.0% 865μs 384B 0.0% 384B Instantiation Ewald 1 4.62s 5.1% 4.62s 167MiB 6.0% 167MiB precomp: Ewald 1 2.83s 3.1% 2.83s 52.0MiB 1.9% 52.0MiB Instantiation Xc 1 3.45s 3.8% 3.45s 169MiB 6.1% 169MiB Instantiation Hartree 1 1.24s 1.4% 1.24s 61.4MiB 2.2% 61.4MiB enforce_real! 1 583μs 0.0% 583μs 432B 0.0% 432B Instantiation Kinetic 1 795ms 0.9% 795ms 27.6MiB 1.0% 27.6MiB Instantiation PspCorrection 1 684ms 0.8% 684ms 26.5MiB 0.9% 26.5MiB build_kpoints 1 3.20ms 0.0% 3.20ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 239μs 0.0% 239μs 8.31KiB 0.0% 8.31KiB _check_kpoint_reduction 1 17.5μs 0.0% 17.5μs 0.00B 0.0% 0.00B self_consistent_field 1 7.85s 8.7% 7.85s 139MiB 5.0% 139MiB energy_hamiltonian 6 4.94s 5.5% 823ms 52.3MiB 1.9% 8.72MiB ene_ops 6 4.93s 5.5% 822ms 47.1MiB 1.7% 7.85MiB ene_ops: xc 6 3.37s 3.7% 562ms 33.8MiB 1.2% 5.64MiB ene_ops: hartree 6 6.18ms 0.0% 1.03ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 975μs 0.0% 162μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 804μs 0.0% 134μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 713μs 0.0% 119μs 58.9KiB 0.0% 9.82KiB energy 5 1.74s 1.9% 347ms 17.4MiB 0.6% 3.47MiB ene_ops: xc 5 25.9ms 0.0% 5.18ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.05ms 0.0% 1.01ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 832μs 0.0% 166μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 832μs 0.0% 166μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 773μs 0.0% 155μs 50.7KiB 0.0% 10.1KiB save_scfres 5 574ms 0.6% 115ms 6.28MiB 0.2% 1.26MiB LOBPCG 15 427ms 0.5% 28.5ms 34.7MiB 1.2% 2.31MiB DftHamiltonian multiplication 58 329ms 0.4% 5.68ms 7.18MiB 0.3% 127KiB local 517 317ms 0.4% 614μs 105KiB 0.0% 208B nonlocal 58 4.35ms 0.0% 75.1μs 328KiB 0.0% 5.65KiB ortho! X vs Y 71 37.0ms 0.0% 522μs 6.06MiB 0.2% 87.4KiB ortho! 147 23.7ms 0.0% 161μs 3.02MiB 0.1% 21.0KiB rayleigh_ritz 43 12.0ms 0.0% 280μs 1.75MiB 0.1% 41.6KiB Update residuals 58 4.84ms 0.0% 83.4μs 3.29MiB 0.1% 58.1KiB preconditioning 58 3.50ms 0.0% 60.3μs 19.0KiB 0.0% 335B ortho! 15 2.68ms 0.0% 179μs 273KiB 0.0% 18.2KiB compute_density 5 134ms 0.1% 26.8ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 109ms 0.1% 21.8ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 19.8ms 0.0% 3.96ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 19.1ms 0.0% 3.82ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.75ms 0.0% 550μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.32ms 0.0% 1.08ms 2.67MiB 0.1% 684KiB ortho_qr 3 756μs 0.0% 252μs 443KiB 0.0% 148KiB save_scfres 2 2.47s 2.7% 1.24s 24.6MiB 0.9% 12.3MiB PlaneWaveBasis 1 489ms 0.5% 489ms 8.31MiB 0.3% 8.31MiB Instantiation AtomicLocal 1 268ms 0.3% 268ms 4.00MiB 0.1% 4.00MiB enforce_real! 1 277μs 0.0% 277μs 384B 0.0% 384B Instantiation Ewald 1 1.31ms 0.0% 1.31ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.29ms 0.0% 1.29ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 974μs 0.0% 974μs 740KiB 0.0% 740KiB build_kpoints 1 458μs 0.0% 458μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 453μs 0.0% 453μs 218KiB 0.0% 218KiB enforce_real! 1 284μs 0.0% 284μs 432B 0.0% 432B Instantiation Xc 1 95.2μs 0.0% 95.2μs 2.22KiB 0.0% 2.22KiB Instantiation Kinetic 1 45.6μs 0.0% 45.6μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 42.1μs 0.0% 42.1μs 1.44KiB 0.0% 1.44KiB _check_kpoint_reduction 1 13.5μs 0.0% 13.5μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.58μs 0.0% 1.58μs 0.00B 0.0% 0.00B symmetry_operations 1 12.0ms 0.0% 12.0ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 122μs 0.0% 122μs 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 8m57.8s Testing AiidaDFTK tests passed Testing completed after 640.02s PkgEval succeeded after 1199.86s