Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.87 (8bcaa34afa*) started at 2025-11-15T15:45:50.405 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.95s ################################################################################ # 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 v0.19.3 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.11 [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 v1.15.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.3.0 [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 v0.34.8 [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 v2025.11.4 [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 v1.68.0+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 16.39s ################################################################################ # 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/i9lgt/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/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... 1643.5 ms ✓ spglib_jll 1448.3 ms ✓ Qhull_jll 1401.4 ms ✓ Libxc_jll 1996.9 ms ✓ KrylovKit → KrylovKitChainRulesCoreExt 4536.5 ms ✓ Bravais 2368.4 ms ✓ CrystallographyCore 6596.0 ms ✓ AtomsBase 1157.3 ms ✓ PseudoPotentialIO 11424.4 ms ✓ MPI 6507.3 ms ✓ JLD2 → UnPackExt 6495.2 ms ✓ Libxc_GPU_jll 2575.6 ms ✓ DftFunctionals 4604.1 ms ✓ Polynomials → PolynomialsFFTWExt 6624.6 ms ✓ Optim 1205.1 ms ✓ DirectQhull 3667.1 ms ✓ Spglib 6626.7 ms ✓ AtomsCalculators 8575.3 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 6998.1 ms ✓ Libxc 11563.3 ms ✓ Brillouin 3388.6 ms ✓ Brillouin → BrillouinSpglibExt 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`. 195739.1 ms ✓ DFTK 38625.1 ms ✓ DFTK → DFTKJLD2Ext 35667.6 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.87 Commit 8bcaa34afa* (2025-11-15 03:40 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.87 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 -7.825346308648 -0.64 0.80 8.7 30.8s  2 -7.830781593170 -2.26 -1.09 0.80 1.0 28.1s  3 -7.832314292487 -2.81 -1.62 0.80 3.0 1.18s  4 -7.832588400256 -3.56 -1.90 0.80 1.7 380ms  5 -7.832608706182 -4.69 -2.39 0.80 1.0 287ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 115s / 63.5% 5.39GiB / 64.6%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 61.1s 83.3% 61.1s 2.99GiB 85.8% 2.99GiB  save_scfres 5 17.9s 24.4% 3.58s 882MiB 24.7% 176MiB  LOBPCG 15 12.2s 16.7% 815ms 515MiB 14.4% 34.3MiB  DftHamiltonian multiplication 61 2.54s 3.5% 41.6ms 58.4MiB 1.6% 0.96MiB  local 526 935ms 1.3% 1.78ms 2.78MiB 0.1% 5.42KiB  nonlocal 61 727ms 1.0% 11.9ms 34.6MiB 1.0% 581KiB  Update residuals 61 544ms 0.7% 8.91ms 9.33MiB 0.3% 157KiB  preconditioning 61 274ms 0.4% 4.49ms 21.6MiB 0.6% 362KiB  ortho! X vs Y 77 76.7ms 0.1% 995μs 6.53MiB 0.2% 86.8KiB  ortho! 158 35.0ms 0.0% 221μs 3.25MiB 0.1% 21.0KiB  rayleigh_ritz 46 16.4ms 0.0% 356μs 1.83MiB 0.1% 40.8KiB  ortho! 15 4.56ms 0.0% 304μs 278KiB 0.0% 18.5KiB  energy_hamiltonian 6 8.03s 11.0% 1.34s 338MiB 9.5% 56.3MiB  ene_ops 6 6.03s 8.2% 1.01s 304MiB 8.5% 50.7MiB  ene_ops: xc 6 1.73s 2.4% 288ms 51.0MiB 1.4% 8.50MiB  ene_ops: hartree 6 218ms 0.3% 36.3ms 7.36MiB 0.2% 1.23MiB  ene_ops: kinetic 6 100ms 0.1% 16.6ms 507KiB 0.0% 84.4KiB  ene_ops: local 6 11.7ms 0.0% 1.95ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.31ms 0.0% 218μs 127KiB 0.0% 21.2KiB  energy 5 1.15s 1.6% 230ms 28.6MiB 0.8% 5.72MiB  ene_ops: nonlocal 5 185ms 0.3% 37.1ms 3.08MiB 0.1% 631KiB  ene_ops: kinetic 5 64.6ms 0.1% 12.9ms 96.0KiB 0.0% 19.2KiB  ene_ops: xc 5 43.4ms 0.1% 8.67ms 5.39MiB 0.2% 1.08MiB  ene_ops: hartree 5 22.7ms 0.0% 4.53ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 9.57ms 0.0% 1.91ms 1.07MiB 0.0% 219KiB  compute_density 5 1.12s 1.5% 225ms 22.6MiB 0.6% 4.52MiB  symmetrize_ρ 5 456ms 0.6% 91.1ms 7.75MiB 0.2% 1.55MiB  KerkerDosMixing 5 991ms 1.4% 198ms 61.7MiB 1.7% 12.3MiB  KerkerMixing 5 771ms 1.1% 154ms 54.3MiB 1.5% 10.9MiB  enforce_real! 5 8.06ms 0.0% 1.61ms 2.19KiB 0.0% 448B  Anderson acceleration 4 817ms 1.1% 204ms 19.8MiB 0.6% 4.95MiB  ortho_qr 3 1.32ms 0.0% 441μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.48s 10.2% 7.48s 320MiB 9.0% 320MiB  Instantiation AtomicNonlocal 1 1.71s 2.3% 1.71s 114MiB 3.2% 114MiB  Instantiation AtomicLocal 1 1.01s 1.4% 1.01s 28.2MiB 0.8% 28.2MiB  enforce_real! 1 1.55ms 0.0% 1.55ms 432B 0.0% 432B  Instantiation Xc 1 983ms 1.3% 983ms 49.8MiB 1.4% 49.8MiB  Instantiation Ewald 1 818ms 1.1% 818ms 28.6MiB 0.8% 28.6MiB  precomp: Ewald 1 620ms 0.8% 620ms 21.3MiB 0.6% 21.3MiB  Instantiation PspCorrection 1 524ms 0.7% 524ms 28.3MiB 0.8% 28.3MiB  Instantiation Hartree 1 312ms 0.4% 312ms 9.94MiB 0.3% 9.94MiB  enforce_real! 1 1.57ms 0.0% 1.57ms 448B 0.0% 448B  Instantiation Kinetic 1 161ms 0.2% 161ms 2.92MiB 0.1% 2.92MiB  build_kpoints 1 3.36ms 0.0% 3.36ms 1.16MiB 0.0% 1.16MiB  _check_kpoint_reduction 1 26.7μs 0.0% 26.7μs 16.0B 0.0% 16.0B  Instantiation Entropy 1 24.0μs 0.0% 24.0μs 208B 0.0% 208B save_scfres 2 3.96s 5.4% 1.98s 162MiB 4.5% 81.1MiB symmetry_operations 1 781ms 1.1% 781ms 26.7MiB 0.7% 26.7MiB  _check_symmetries 1 337μs 0.0% 337μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.56ms 0.0% 1.56ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 183130.3 ms ✓ AiidaDFTK 25 dependencies successfully precompiled in 556 seconds. 195 already precompiled. 2 dependencies had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.14.0-DEV.87 │ Commit 8bcaa34afa* (2025-11-15 03:40 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.87 │ 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 -7.825346308648 -0.64 0.80 8.7 30.8s │ 2 -7.830781593170 -2.26 -1.09 0.80 1.0 28.1s │ 3 -7.832314292487 -2.81 -1.62 0.80 3.0 1.18s │ 4 -7.832588400256 -3.56 -1.90 0.80 1.7 380ms │ 5 -7.832608706182 -4.69 -2.39 0.80 1.0 287ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 115s / 63.5% 5.39GiB / 64.6% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 61.1s 83.3% 61.1s 2.99GiB 85.8% 2.99GiB │ save_scfres 5 17.9s 24.4% 3.58s 882MiB 24.7% 176MiB │ LOBPCG 15 12.2s 16.7% 815ms 515MiB 14.4% 34.3MiB │ DftHamiltonian multiplication 61 2.54s 3.5% 41.6ms 58.4MiB 1.6% 0.96MiB │ local 526 935ms 1.3% 1.78ms 2.78MiB 0.1% 5.42KiB │ nonlocal 61 727ms 1.0% 11.9ms 34.6MiB 1.0% 581KiB │ Update residuals 61 544ms 0.7% 8.91ms 9.33MiB 0.3% 157KiB │ preconditioning 61 274ms 0.4% 4.49ms 21.6MiB 0.6% 362KiB │ ortho! X vs Y 77 76.7ms 0.1% 995μs 6.53MiB 0.2% 86.8KiB │ ortho! 158 35.0ms 0.0% 221μs 3.25MiB 0.1% 21.0KiB │ rayleigh_ritz 46 16.4ms 0.0% 356μs 1.83MiB 0.1% 40.8KiB │ ortho! 15 4.56ms 0.0% 304μs 278KiB 0.0% 18.5KiB │ energy_hamiltonian 6 8.03s 11.0% 1.34s 338MiB 9.5% 56.3MiB │ ene_ops 6 6.03s 8.2% 1.01s 304MiB 8.5% 50.7MiB │ ene_ops: xc 6 1.73s 2.4% 288ms 51.0MiB 1.4% 8.50MiB │ ene_ops: hartree 6 218ms 0.3% 36.3ms 7.36MiB 0.2% 1.23MiB │ ene_ops: kinetic 6 100ms 0.1% 16.6ms 507KiB 0.0% 84.4KiB │ ene_ops: local 6 11.7ms 0.0% 1.95ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.31ms 0.0% 218μs 127KiB 0.0% 21.2KiB │ energy 5 1.15s 1.6% 230ms 28.6MiB 0.8% 5.72MiB │ ene_ops: nonlocal 5 185ms 0.3% 37.1ms 3.08MiB 0.1% 631KiB │ ene_ops: kinetic 5 64.6ms 0.1% 12.9ms 96.0KiB 0.0% 19.2KiB │ ene_ops: xc 5 43.4ms 0.1% 8.67ms 5.39MiB 0.2% 1.08MiB │ ene_ops: hartree 5 22.7ms 0.0% 4.53ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 9.57ms 0.0% 1.91ms 1.07MiB 0.0% 219KiB │ compute_density 5 1.12s 1.5% 225ms 22.6MiB 0.6% 4.52MiB │ symmetrize_ρ 5 456ms 0.6% 91.1ms 7.75MiB 0.2% 1.55MiB │ KerkerDosMixing 5 991ms 1.4% 198ms 61.7MiB 1.7% 12.3MiB │ KerkerMixing 5 771ms 1.1% 154ms 54.3MiB 1.5% 10.9MiB │ enforce_real! 5 8.06ms 0.0% 1.61ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 817ms 1.1% 204ms 19.8MiB 0.6% 4.95MiB │ ortho_qr 3 1.32ms 0.0% 441μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.48s 10.2% 7.48s 320MiB 9.0% 320MiB │ Instantiation AtomicNonlocal 1 1.71s 2.3% 1.71s 114MiB 3.2% 114MiB │ Instantiation AtomicLocal 1 1.01s 1.4% 1.01s 28.2MiB 0.8% 28.2MiB │ enforce_real! 1 1.55ms 0.0% 1.55ms 432B 0.0% 432B │ Instantiation Xc 1 983ms 1.3% 983ms 49.8MiB 1.4% 49.8MiB │ Instantiation Ewald 1 818ms 1.1% 818ms 28.6MiB 0.8% 28.6MiB │ precomp: Ewald 1 620ms 0.8% 620ms 21.3MiB 0.6% 21.3MiB │ Instantiation PspCorrection 1 524ms 0.7% 524ms 28.3MiB 0.8% 28.3MiB │ Instantiation Hartree 1 312ms 0.4% 312ms 9.94MiB 0.3% 9.94MiB │ enforce_real! 1 1.57ms 0.0% 1.57ms 448B 0.0% 448B │ Instantiation Kinetic 1 161ms 0.2% 161ms 2.92MiB 0.1% 2.92MiB │ build_kpoints 1 3.36ms 0.0% 3.36ms 1.16MiB 0.0% 1.16MiB │ _check_kpoint_reduction 1 26.7μs 0.0% 26.7μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 24.0μs 0.0% 24.0μs 208B 0.0% 208B │ save_scfres 2 3.96s 5.4% 1.98s 162MiB 4.5% 81.1MiB │ symmetry_operations 1 781ms 1.1% 781ms 26.7MiB 0.7% 26.7MiB │ _check_symmetries 1 337μs 0.0% 337μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.56ms 0.0% 1.56ms 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 576.78s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_kMgNXX/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 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[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 v2025.11.4 [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 v1.68.0+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. 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.87 Commit 8bcaa34afa* (2025-11-15 03:40 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_kMgNXX DFTK Version 0.7.18 Julia Version 1.14.0-DEV.87 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 -115.5033669598 0.21 1.250 1.250 0.80 5.3 93.9s 2 -116.7714564154 0.10 -0.16 1.500 1.500 0.80 2.0 88.2s 3 -117.1162188262 -0.46 -0.58 1.500 1.504 0.80 2.7 2.73s 4 -117.1405751415 -1.61 -0.82 1.500 1.502 0.80 2.0 194ms 5 -117.1538420935 -1.88 -1.18 1.500 1.500 0.80 2.0 89.2ms 6 -117.1560244526 -2.66 -1.47 1.500 1.503 0.80 1.7 104ms 7 -117.1560936164 -4.16 -1.97 1.500 1.501 0.80 1.0 76.8ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 230s / 86.6% 3.10GiB / 86.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 186s 93.3% 186s 2.57GiB 95.5% 2.57GiB save_scfres 7 63.5s 31.9% 9.08s 675MiB 24.5% 96.4MiB LOBPCG 42 32.9s 16.5% 784ms 559MiB 20.3% 13.3MiB DftHamiltonian multiplication 142 4.98s 2.5% 35.1ms 58.4MiB 2.1% 421KiB nonlocal 142 1.94s 1.0% 13.7ms 35.9MiB 1.3% 259KiB local 1.60k 687ms 0.3% 428μs 2.99MiB 0.1% 1.91KiB Update residuals 142 1.98s 1.0% 13.9ms 9.12MiB 0.3% 65.7KiB preconditioning 142 806ms 0.4% 5.67ms 21.6MiB 0.8% 156KiB ortho! X vs Y 158 249ms 0.1% 1.57ms 13.0MiB 0.5% 83.9KiB ortho! 338 208ms 0.1% 615μs 8.62MiB 0.3% 26.1KiB rayleigh_ritz 100 75.3ms 0.0% 753μs 5.99MiB 0.2% 61.3KiB ortho! 42 8.08ms 0.0% 192μs 912KiB 0.0% 21.7KiB energy_hamiltonian 8 32.7s 16.4% 4.09s 466MiB 16.9% 58.3MiB ene_ops 8 27.9s 14.0% 3.49s 437MiB 15.9% 54.6MiB ene_ops: xc 8 8.88s 4.5% 1.11s 185MiB 6.7% 23.1MiB ene_ops: hartree 8 592ms 0.3% 74.0ms 3.12MiB 0.1% 399KiB ene_ops: kinetic 8 253ms 0.1% 31.6ms 598KiB 0.0% 74.7KiB ene_ops: nonlocal 8 2.03ms 0.0% 254μs 673KiB 0.0% 84.1KiB ene_ops: local 8 595μs 0.0% 74.4μs 460KiB 0.0% 57.5KiB energy 7 5.85s 2.9% 836ms 53.7MiB 1.9% 7.66MiB ene_ops: nonlocal 7 1.29s 0.6% 184ms 3.62MiB 0.1% 529KiB ene_ops: xc 7 50.6ms 0.0% 7.23ms 33.4MiB 1.2% 4.77MiB ene_ops: kinetic 7 22.5ms 0.0% 3.21ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.84ms 0.0% 262μs 1.86MiB 0.1% 272KiB ene_ops: local 7 529μs 0.0% 75.6μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.70s 1.9% 528ms 48.0MiB 1.7% 6.85MiB KerkerMixing 7 2.46s 1.2% 352ms 44.4MiB 1.6% 6.34MiB enforce_real! 14 1.75ms 0.0% 125μs 5.91KiB 0.0% 432B compute_density 7 3.08s 1.5% 439ms 19.4MiB 0.7% 2.76MiB symmetrize_ρ 7 120ms 0.1% 17.2ms 5.12MiB 0.2% 749KiB Anderson acceleration 6 2.52s 1.3% 420ms 20.0MiB 0.7% 3.33MiB ortho_qr 12 2.29ms 0.0% 191μs 670KiB 0.0% 55.8KiB compute_forces 1 8.28s 4.2% 8.28s 86.8MiB 3.2% 86.8MiB forces: local 1 107ms 0.1% 107ms 662KiB 0.0% 662KiB forces: xc 1 11.3ms 0.0% 11.3ms 5.18MiB 0.2% 5.18MiB forces: nonlocal 1 6.22ms 0.0% 6.22ms 1.59MiB 0.1% 1.59MiB save_scfres 2 5.06s 2.5% 2.53s 33.0MiB 1.2% 16.5MiB PlaneWaveBasis 1 57.4ms 0.0% 57.4ms 3.32MiB 0.1% 3.32MiB Instantiation AtomicLocal 1 13.1ms 0.0% 13.1ms 485KiB 0.0% 485KiB enforce_real! 1 125μs 0.0% 125μs 384B 0.0% 384B Instantiation Xc 1 8.64ms 0.0% 8.64ms 576KiB 0.0% 576KiB enforce_real! 1 136μs 0.0% 136μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.58ms 0.0% 4.58ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 896μs 0.0% 896μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 832μs 0.0% 832μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 276μs 0.0% 276μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 126μs 0.0% 126μs 432B 0.0% 432B build_kpoints 1 219μs 0.0% 219μs 296KiB 0.0% 296KiB Instantiation PspCorrection 1 167μs 0.0% 167μs 3.92KiB 0.0% 3.92KiB Instantiation Kinetic 1 74.6μs 0.0% 74.6μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 28.0μs 0.0% 28.0μs 0.00B 0.0% 0.00B Instantiation Entropy 1 9.68μs 0.0% 9.68μs 192B 0.0% 192B symmetry_operations 1 7.82ms 0.0% 7.82ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 197μs 0.0% 197μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 254μs 0.0% 127μs 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.87 Commit 8bcaa34afa* (2025-11-15 03:40 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_kMgNXX DFTK Version 0.7.18 Julia Version 1.14.0-DEV.87 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 -7.825251716057 -0.64 0.80 8.3 5.20s 2 -7.830752746681 -2.26 -1.09 0.80 1.0 2.08s 3 -7.832315113980 -2.81 -1.62 0.80 3.7 190ms 4 -7.832586802112 -3.57 -1.89 0.80 1.3 175ms 5 -7.832608891940 -4.66 -2.42 0.80 1.3 124ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 95.7s / 94.6% 2.81GiB / 95.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 80.2s 88.6% 80.2s 2.53GiB 93.7% 2.53GiB energy 1 24.7s 27.3% 24.7s 799MiB 29.0% 799MiB ene_ops: xc 1 4.00s 4.4% 4.00s 183MiB 6.6% 183MiB ene_ops: nonlocal 1 1.97s 2.2% 1.97s 94.9MiB 3.4% 94.9MiB ene_ops: kinetic 1 1.40s 1.5% 1.40s 47.7MiB 1.7% 47.7MiB ene_ops: hartree 1 834ms 0.9% 834ms 36.5MiB 1.3% 36.5MiB ene_ops: local 1 792μs 0.0% 792μs 1.49MiB 0.1% 1.49MiB compute_density 1 6.42s 7.1% 6.42s 172MiB 6.2% 172MiB symmetrize_ρ 1 2.15s 2.4% 2.15s 62.5MiB 2.3% 62.5MiB Instantiation AtomicNonlocal 1 5.89s 6.5% 5.89s 222MiB 8.1% 222MiB Instantiation AtomicLocal 1 5.40s 6.0% 5.40s 171MiB 6.2% 171MiB enforce_real! 1 940μs 0.0% 940μs 384B 0.0% 384B Instantiation Ewald 1 4.38s 4.8% 4.38s 165MiB 6.0% 165MiB precomp: Ewald 1 2.61s 2.9% 2.61s 52.0MiB 1.9% 52.0MiB Instantiation Xc 1 3.50s 3.9% 3.50s 165MiB 6.0% 165MiB Instantiation Hartree 1 1.23s 1.4% 1.23s 61.9MiB 2.2% 61.9MiB enforce_real! 1 575μs 0.0% 575μs 432B 0.0% 432B Instantiation Kinetic 1 670ms 0.7% 670ms 27.4MiB 1.0% 27.4MiB Instantiation PspCorrection 1 556ms 0.6% 556ms 26.1MiB 0.9% 26.1MiB build_kpoints 1 3.23ms 0.0% 3.23ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 173μs 0.0% 173μs 8.00KiB 0.0% 8.00KiB _check_kpoint_reduction 1 18.4μs 0.0% 18.4μs 0.00B 0.0% 0.00B self_consistent_field 1 7.80s 8.6% 7.80s 141MiB 5.1% 141MiB energy_hamiltonian 6 4.99s 5.5% 832ms 53.2MiB 1.9% 8.86MiB ene_ops 6 4.99s 5.5% 831ms 48.0MiB 1.7% 7.99MiB ene_ops: xc 6 3.40s 3.8% 567ms 34.6MiB 1.3% 5.77MiB ene_ops: hartree 6 7.11ms 0.0% 1.19ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.22ms 0.0% 204μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 787μs 0.0% 131μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 693μs 0.0% 115μs 58.9KiB 0.0% 9.82KiB energy 5 1.49s 1.6% 297ms 17.4MiB 0.6% 3.49MiB ene_ops: xc 5 26.8ms 0.0% 5.36ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 6.30ms 0.0% 1.26ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.00ms 0.0% 200μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 787μs 0.0% 157μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 649μs 0.0% 130μs 50.7KiB 0.0% 10.1KiB save_scfres 5 644ms 0.7% 129ms 6.33MiB 0.2% 1.27MiB LOBPCG 15 442ms 0.5% 29.5ms 36.1MiB 1.3% 2.41MiB DftHamiltonian multiplication 62 342ms 0.4% 5.51ms 7.63MiB 0.3% 126KiB local 528 328ms 0.4% 621μs 107KiB 0.0% 208B nonlocal 62 4.73ms 0.0% 76.4μs 336KiB 0.0% 5.42KiB ortho! X vs Y 79 35.7ms 0.0% 452μs 6.48MiB 0.2% 84.0KiB ortho! 164 21.7ms 0.0% 133μs 3.26MiB 0.1% 20.3KiB rayleigh_ritz 47 13.1ms 0.0% 278μs 1.77MiB 0.1% 38.7KiB Update residuals 62 4.98ms 0.0% 80.3μs 3.36MiB 0.1% 55.5KiB preconditioning 62 3.55ms 0.0% 57.2μs 19.8KiB 0.0% 326B ortho! 15 2.89ms 0.0% 192μs 273KiB 0.0% 18.2KiB compute_density 5 111ms 0.1% 22.2ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 85.9ms 0.1% 17.2ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 20.9ms 0.0% 4.18ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 20.1ms 0.0% 4.03ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.69ms 0.0% 537μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.44ms 0.0% 1.11ms 2.67MiB 0.1% 684KiB ortho_qr 3 2.04ms 0.0% 681μs 443KiB 0.0% 148KiB save_scfres 2 2.20s 2.4% 1.10s 25.0MiB 0.9% 12.5MiB PlaneWaveBasis 1 253ms 0.3% 253ms 6.25MiB 0.2% 6.25MiB Instantiation AtomicLocal 1 4.56ms 0.0% 4.56ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 520μs 0.0% 520μs 384B 0.0% 384B Instantiation Ewald 1 1.87ms 0.0% 1.87ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.85ms 0.0% 1.85ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.51ms 0.0% 1.51ms 740KiB 0.0% 740KiB build_kpoints 1 837μs 0.0% 837μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 801μs 0.0% 801μs 218KiB 0.0% 218KiB enforce_real! 1 520μs 0.0% 520μs 432B 0.0% 432B Instantiation Xc 1 135μs 0.0% 135μs 2.22KiB 0.0% 2.22KiB Instantiation Kinetic 1 66.0μs 0.0% 66.0μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 63.7μs 0.0% 63.7μs 1.25KiB 0.0% 1.25KiB _check_kpoint_reduction 1 16.2μs 0.0% 16.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.50μs 0.0% 2.50μs 0.00B 0.0% 0.00B symmetry_operations 1 16.6ms 0.0% 16.6ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 166μs 0.0% 166μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 497μs 0.0% 497μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m17.9s Testing AiidaDFTK tests passed Testing completed after 659.64s PkgEval succeeded after 1284.73s