Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.65 (b05afe0f25*) started at 2025-11-12T02:24:53.914 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.43s ################################################################################ # 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 v1.2.2 [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 v0.34.8 [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 16.65s ################################################################################ # 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... 1733.7 ms ✓ spglib_jll 1453.1 ms ✓ Libxc_jll 2420.4 ms ✓ KrylovKit → KrylovKitChainRulesCoreExt 5294.6 ms ✓ Bravais 2468.3 ms ✓ CrystallographyCore 6639.5 ms ✓ AtomsCalculators 6356.7 ms ✓ PseudoPotentialData 1263.5 ms ✓ PseudoPotentialIO 11423.8 ms ✓ MPI 6138.2 ms ✓ Libxc_GPU_jll 3275.9 ms ✓ Interpolations → InterpolationsForwardDiffExt 2498.6 ms ✓ DftFunctionals 7957.7 ms ✓ Optim 12908.4 ms ✓ Brillouin 4632.4 ms ✓ Spglib 10131.4 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 8054.8 ms ✓ Libxc 2429.0 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`. 210983.0 ms ✓ DFTK 36177.5 ms ✓ DFTK → DFTKJLD2Ext 35075.5 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.65 Commit b05afe0f25* (2025-11-11 06:12 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.65 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 -7.825291892593 -0.64 0.80 8.3 32.8s  2 -7.830757251724 -2.26 -1.09 0.80 1.0 29.8s  3 -7.832311474731 -2.81 -1.62 0.80 3.0 1.18s  4 -7.832585388351 -3.56 -1.88 0.80 1.0 895ms  5 -7.832608595803 -4.63 -2.40 0.80 1.7 1.25s ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 124s / 64.5% 7.77GiB / 64.4%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 67.4s 84.3% 67.4s 4.30GiB 85.9% 4.30GiB  save_scfres 5 20.7s 25.9% 4.14s 1.23GiB 24.5% 251MiB  LOBPCG 15 13.0s 16.3% 869ms 762MiB 14.9% 50.8MiB  DftHamiltonian multiplication 60 2.59s 3.2% 43.2ms 85.7MiB 1.7% 1.43MiB  local 522 911ms 1.1% 1.75ms 3.97MiB 0.1% 7.79KiB  nonlocal 60 770ms 1.0% 12.8ms 53.9MiB 1.1% 920KiB  Update residuals 60 530ms 0.7% 8.84ms 11.8MiB 0.2% 202KiB  preconditioning 60 294ms 0.4% 4.89ms 31.5MiB 0.6% 538KiB  ortho! X vs Y 75 125ms 0.2% 1.66ms 6.48MiB 0.1% 88.5KiB  ortho! 156 49.8ms 0.1% 319μs 3.26MiB 0.1% 21.4KiB  rayleigh_ritz 45 16.6ms 0.0% 368μs 1.81MiB 0.0% 41.3KiB  ortho! 15 4.53ms 0.0% 302μs 279KiB 0.0% 18.6KiB  energy_hamiltonian 6 8.53s 10.7% 1.42s 500MiB 9.8% 83.4MiB  ene_ops 6 6.50s 8.1% 1.08s 455MiB 8.9% 75.8MiB  ene_ops: xc 6 1.74s 2.2% 290ms 70.8MiB 1.4% 11.8MiB  ene_ops: hartree 6 220ms 0.3% 36.7ms 7.72MiB 0.2% 1.29MiB  ene_ops: kinetic 6 98.2ms 0.1% 16.4ms 698KiB 0.0% 116KiB  ene_ops: local 6 11.8ms 0.0% 1.97ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.24ms 0.0% 207μs 128KiB 0.0% 21.4KiB  compute_density 5 2.01s 2.5% 403ms 30.4MiB 0.6% 6.08MiB  symmetrize_ρ 5 456ms 0.6% 91.2ms 8.56MiB 0.2% 1.71MiB  energy 5 1.22s 1.5% 243ms 36.6MiB 0.7% 7.33MiB  ene_ops: nonlocal 5 195ms 0.2% 39.0ms 4.37MiB 0.1% 895KiB  ene_ops: kinetic 5 59.1ms 0.1% 11.8ms 96.2KiB 0.0% 19.2KiB  ene_ops: xc 5 45.4ms 0.1% 9.08ms 5.39MiB 0.1% 1.08MiB  ene_ops: hartree 5 24.6ms 0.0% 4.91ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 9.24ms 0.0% 1.85ms 1.07MiB 0.0% 219KiB  KerkerDosMixing 5 1.02s 1.3% 205ms 86.6MiB 1.7% 17.3MiB  KerkerMixing 5 790ms 1.0% 158ms 76.2MiB 1.5% 15.2MiB  enforce_real! 5 7.80ms 0.0% 1.56ms 2.19KiB 0.0% 448B  Anderson acceleration 4 785ms 1.0% 196ms 27.5MiB 0.5% 6.86MiB  ortho_qr 3 1.31ms 0.0% 438μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.93s 9.9% 7.93s 461MiB 9.0% 461MiB  Instantiation AtomicNonlocal 1 1.87s 2.3% 1.87s 165MiB 3.2% 165MiB  Instantiation AtomicLocal 1 1.03s 1.3% 1.03s 40.2MiB 0.8% 40.2MiB  enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B  Instantiation Xc 1 1.03s 1.3% 1.03s 73.9MiB 1.4% 73.9MiB  Instantiation Ewald 1 860ms 1.1% 860ms 41.1MiB 0.8% 41.1MiB  precomp: Ewald 1 665ms 0.8% 665ms 30.8MiB 0.6% 30.8MiB  Instantiation PspCorrection 1 594ms 0.7% 594ms 39.5MiB 0.8% 39.5MiB  Instantiation Hartree 1 453ms 0.6% 453ms 14.1MiB 0.3% 14.1MiB  enforce_real! 1 1.37ms 0.0% 1.37ms 448B 0.0% 448B  Instantiation Kinetic 1 161ms 0.2% 161ms 4.25MiB 0.1% 4.25MiB  build_kpoints 1 3.59ms 0.0% 3.59ms 1.16MiB 0.0% 1.16MiB  Instantiation Entropy 1 29.2μs 0.0% 29.2μs 208B 0.0% 208B  _check_kpoint_reduction 1 28.0μs 0.0% 28.0μs 16.0B 0.0% 16.0B save_scfres 2 3.81s 4.8% 1.91s 223MiB 4.3% 111MiB symmetry_operations 1 768ms 1.0% 768ms 38.9MiB 0.8% 38.9MiB  _check_symmetries 1 328μs 0.0% 328μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.60ms 0.0% 1.60ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 188803.5 ms ✓ AiidaDFTK 22 dependencies successfully precompiled in 571 seconds. 198 already precompiled. 2 dependencies had output during precompilation: ┌ 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`. └ ┌ AiidaDFTK │ Julia Version 1.14.0-DEV.65 │ Commit b05afe0f25* (2025-11-11 06:12 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.65 │ 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 -7.825291892593 -0.64 0.80 8.3 32.8s │ 2 -7.830757251724 -2.26 -1.09 0.80 1.0 29.8s │ 3 -7.832311474731 -2.81 -1.62 0.80 3.0 1.18s │ 4 -7.832585388351 -3.56 -1.88 0.80 1.0 895ms │ 5 -7.832608595803 -4.63 -2.40 0.80 1.7 1.25s │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 124s / 64.5% 7.77GiB / 64.4% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 67.4s 84.3% 67.4s 4.30GiB 85.9% 4.30GiB │ save_scfres 5 20.7s 25.9% 4.14s 1.23GiB 24.5% 251MiB │ LOBPCG 15 13.0s 16.3% 869ms 762MiB 14.9% 50.8MiB │ DftHamiltonian multiplication 60 2.59s 3.2% 43.2ms 85.7MiB 1.7% 1.43MiB │ local 522 911ms 1.1% 1.75ms 3.97MiB 0.1% 7.79KiB │ nonlocal 60 770ms 1.0% 12.8ms 53.9MiB 1.1% 920KiB │ Update residuals 60 530ms 0.7% 8.84ms 11.8MiB 0.2% 202KiB │ preconditioning 60 294ms 0.4% 4.89ms 31.5MiB 0.6% 538KiB │ ortho! X vs Y 75 125ms 0.2% 1.66ms 6.48MiB 0.1% 88.5KiB │ ortho! 156 49.8ms 0.1% 319μs 3.26MiB 0.1% 21.4KiB │ rayleigh_ritz 45 16.6ms 0.0% 368μs 1.81MiB 0.0% 41.3KiB │ ortho! 15 4.53ms 0.0% 302μs 279KiB 0.0% 18.6KiB │ energy_hamiltonian 6 8.53s 10.7% 1.42s 500MiB 9.8% 83.4MiB │ ene_ops 6 6.50s 8.1% 1.08s 455MiB 8.9% 75.8MiB │ ene_ops: xc 6 1.74s 2.2% 290ms 70.8MiB 1.4% 11.8MiB │ ene_ops: hartree 6 220ms 0.3% 36.7ms 7.72MiB 0.2% 1.29MiB │ ene_ops: kinetic 6 98.2ms 0.1% 16.4ms 698KiB 0.0% 116KiB │ ene_ops: local 6 11.8ms 0.0% 1.97ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.24ms 0.0% 207μs 128KiB 0.0% 21.4KiB │ compute_density 5 2.01s 2.5% 403ms 30.4MiB 0.6% 6.08MiB │ symmetrize_ρ 5 456ms 0.6% 91.2ms 8.56MiB 0.2% 1.71MiB │ energy 5 1.22s 1.5% 243ms 36.6MiB 0.7% 7.33MiB │ ene_ops: nonlocal 5 195ms 0.2% 39.0ms 4.37MiB 0.1% 895KiB │ ene_ops: kinetic 5 59.1ms 0.1% 11.8ms 96.2KiB 0.0% 19.2KiB │ ene_ops: xc 5 45.4ms 0.1% 9.08ms 5.39MiB 0.1% 1.08MiB │ ene_ops: hartree 5 24.6ms 0.0% 4.91ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 9.24ms 0.0% 1.85ms 1.07MiB 0.0% 219KiB │ KerkerDosMixing 5 1.02s 1.3% 205ms 86.6MiB 1.7% 17.3MiB │ KerkerMixing 5 790ms 1.0% 158ms 76.2MiB 1.5% 15.2MiB │ enforce_real! 5 7.80ms 0.0% 1.56ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 785ms 1.0% 196ms 27.5MiB 0.5% 6.86MiB │ ortho_qr 3 1.31ms 0.0% 438μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.93s 9.9% 7.93s 461MiB 9.0% 461MiB │ Instantiation AtomicNonlocal 1 1.87s 2.3% 1.87s 165MiB 3.2% 165MiB │ Instantiation AtomicLocal 1 1.03s 1.3% 1.03s 40.2MiB 0.8% 40.2MiB │ enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B │ Instantiation Xc 1 1.03s 1.3% 1.03s 73.9MiB 1.4% 73.9MiB │ Instantiation Ewald 1 860ms 1.1% 860ms 41.1MiB 0.8% 41.1MiB │ precomp: Ewald 1 665ms 0.8% 665ms 30.8MiB 0.6% 30.8MiB │ Instantiation PspCorrection 1 594ms 0.7% 594ms 39.5MiB 0.8% 39.5MiB │ Instantiation Hartree 1 453ms 0.6% 453ms 14.1MiB 0.3% 14.1MiB │ enforce_real! 1 1.37ms 0.0% 1.37ms 448B 0.0% 448B │ Instantiation Kinetic 1 161ms 0.2% 161ms 4.25MiB 0.1% 4.25MiB │ build_kpoints 1 3.59ms 0.0% 3.59ms 1.16MiB 0.0% 1.16MiB │ Instantiation Entropy 1 29.2μs 0.0% 29.2μs 208B 0.0% 208B │ _check_kpoint_reduction 1 28.0μs 0.0% 28.0μs 16.0B 0.0% 16.0B │ save_scfres 2 3.81s 4.8% 1.91s 223MiB 4.3% 111MiB │ symmetry_operations 1 768ms 1.0% 768ms 38.9MiB 0.8% 38.9MiB │ _check_symmetries 1 328μs 0.0% 328μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.60ms 0.0% 1.60ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 585.67s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_mqtcpA/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_mqtcpA/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 v0.19.3 [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 v1.2.2 [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 v0.34.8 [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 [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 v2025.11.4 [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.65 Commit b05afe0f25* (2025-11-11 06:12 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_mqtcpA DFTK Version 0.7.18 Julia Version 1.14.0-DEV.65 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 -115.5031619651 0.21 1.250 1.250 0.80 5.7 101s 2 -116.7708957345 0.10 -0.16 1.500 1.500 0.80 2.0 77.7s 3 -117.1159620861 -0.46 -0.58 1.500 1.504 0.80 2.7 2.58s 4 -117.1407694472 -1.61 -0.82 1.500 1.502 0.80 2.0 146ms 5 -117.1538274352 -1.88 -1.18 1.500 1.500 0.80 2.0 89.9ms 6 -117.1560437150 -2.65 -1.50 1.500 1.502 0.80 1.7 142ms 7 -117.1560912773 -4.32 -1.95 1.500 1.500 0.80 1.0 77.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 226s / 86.1% 4.40GiB / 86.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 182s 93.5% 182s 3.66GiB 95.7% 3.66GiB save_scfres 7 54.0s 27.7% 7.71s 0.93GiB 24.3% 136MiB energy_hamiltonian 8 35.7s 18.3% 4.46s 676MiB 17.2% 84.4MiB ene_ops 8 30.5s 15.7% 3.82s 635MiB 16.2% 79.4MiB ene_ops: xc 8 9.68s 5.0% 1.21s 251MiB 6.4% 31.4MiB ene_ops: hartree 8 543ms 0.3% 67.9ms 3.48MiB 0.1% 445KiB ene_ops: kinetic 8 259ms 0.1% 32.4ms 789KiB 0.0% 98.6KiB ene_ops: nonlocal 8 1.81ms 0.0% 226μs 676KiB 0.0% 84.5KiB ene_ops: local 8 649μs 0.0% 81.1μs 460KiB 0.0% 57.5KiB LOBPCG 42 34.4s 17.7% 820ms 823MiB 21.0% 19.6MiB DftHamiltonian multiplication 144 5.29s 2.7% 36.7ms 85.9MiB 2.2% 611KiB nonlocal 144 1.95s 1.0% 13.6ms 55.2MiB 1.4% 393KiB local 1.61k 673ms 0.3% 418μs 4.18MiB 0.1% 2.65KiB Update residuals 144 1.87s 1.0% 13.0ms 11.7MiB 0.3% 82.9KiB preconditioning 144 804ms 0.4% 5.58ms 31.5MiB 0.8% 224KiB ortho! X vs Y 162 89.5ms 0.0% 552μs 13.2MiB 0.3% 83.4KiB ortho! 344 52.0ms 0.0% 151μs 8.76MiB 0.2% 26.1KiB rayleigh_ritz 102 32.6ms 0.0% 320μs 6.04MiB 0.2% 60.6KiB ortho! 42 7.38ms 0.0% 176μs 916KiB 0.0% 21.8KiB energy 7 5.28s 2.7% 754ms 61.9MiB 1.6% 8.84MiB ene_ops: nonlocal 7 1.19s 0.6% 170ms 4.91MiB 0.1% 718KiB ene_ops: xc 7 49.8ms 0.0% 7.11ms 33.4MiB 0.9% 4.77MiB ene_ops: kinetic 7 23.9ms 0.0% 3.41ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.73ms 0.0% 248μs 1.86MiB 0.0% 272KiB ene_ops: local 7 502μs 0.0% 71.7μs 403KiB 0.0% 57.5KiB compute_density 7 3.46s 1.8% 494ms 26.3MiB 0.7% 3.75MiB symmetrize_ρ 7 259ms 0.1% 37.0ms 5.59MiB 0.1% 818KiB KerkerDosMixing 7 3.15s 1.6% 450ms 67.6MiB 1.7% 9.66MiB KerkerMixing 7 2.27s 1.2% 324ms 62.4MiB 1.6% 8.91MiB enforce_real! 14 1.78ms 0.0% 127μs 5.91KiB 0.0% 432B Anderson acceleration 6 2.39s 1.2% 398ms 27.6MiB 0.7% 4.60MiB ortho_qr 12 2.34ms 0.0% 195μs 670KiB 0.0% 55.8KiB compute_forces 1 8.31s 4.3% 8.31s 124MiB 3.2% 124MiB forces: local 1 107ms 0.1% 107ms 706KiB 0.0% 706KiB forces: xc 1 15.5ms 0.0% 15.5ms 5.16MiB 0.1% 5.16MiB forces: nonlocal 1 5.64ms 0.0% 5.64ms 1.59MiB 0.0% 1.59MiB save_scfres 2 4.22s 2.2% 2.11s 42.8MiB 1.1% 21.4MiB PlaneWaveBasis 1 60.5ms 0.0% 60.5ms 3.29MiB 0.1% 3.29MiB Instantiation AtomicLocal 1 13.5ms 0.0% 13.5ms 469KiB 0.0% 469KiB enforce_real! 1 136μs 0.0% 136μs 384B 0.0% 384B Instantiation Xc 1 8.92ms 0.0% 8.92ms 560KiB 0.0% 560KiB enforce_real! 1 124μs 0.0% 124μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.52ms 0.0% 4.52ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 927μs 0.0% 927μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 858μs 0.0% 858μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 290μs 0.0% 290μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 146μs 0.0% 146μs 432B 0.0% 432B Instantiation PspCorrection 1 232μs 0.0% 232μs 4.33KiB 0.0% 4.33KiB build_kpoints 1 221μs 0.0% 221μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 79.2μs 0.0% 79.2μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 29.0μs 0.0% 29.0μs 0.00B 0.0% 0.00B Instantiation Entropy 1 10.4μs 0.0% 10.4μs 192B 0.0% 192B symmetry_operations 1 7.81ms 0.0% 7.81ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 183μs 0.0% 183μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 263μs 0.0% 132μs 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.65 Commit b05afe0f25* (2025-11-11 06:12 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_mqtcpA DFTK Version 0.7.18 Julia Version 1.14.0-DEV.65 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 -7.825332146636 -0.64 0.80 8.7 5.22s 2 -7.830757771565 -2.27 -1.09 0.80 1.0 2.21s 3 -7.832313367140 -2.81 -1.62 0.80 3.3 289ms 4 -7.832590709069 -3.56 -1.93 0.80 1.7 129ms 5 -7.832608968458 -4.74 -2.42 0.80 1.3 144ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 99.3s / 94.8% 4.03GiB / 96.0% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 83.7s 88.9% 83.7s 3.67GiB 94.9% 3.67GiB energy 1 25.7s 27.3% 25.7s 1.14GiB 29.5% 1.14GiB ene_ops: xc 1 4.66s 4.9% 4.66s 256MiB 6.5% 256MiB ene_ops: nonlocal 1 2.11s 2.2% 2.11s 142MiB 3.6% 142MiB ene_ops: kinetic 1 1.43s 1.5% 1.43s 68.1MiB 1.7% 68.1MiB ene_ops: hartree 1 763ms 0.8% 763ms 46.7MiB 1.2% 46.7MiB ene_ops: local 1 761μs 0.0% 761μs 1.49MiB 0.0% 1.49MiB compute_density 1 6.36s 6.7% 6.36s 245MiB 6.2% 245MiB symmetrize_ρ 1 2.17s 2.3% 2.17s 84.8MiB 2.1% 84.8MiB Instantiation AtomicNonlocal 1 6.34s 6.7% 6.34s 323MiB 8.1% 323MiB Instantiation AtomicLocal 1 5.37s 5.7% 5.37s 242MiB 6.1% 242MiB enforce_real! 1 952μs 0.0% 952μs 384B 0.0% 384B Instantiation Ewald 1 4.90s 5.2% 4.90s 243MiB 6.1% 243MiB precomp: Ewald 1 2.94s 3.1% 2.94s 76.6MiB 1.9% 76.6MiB Instantiation Xc 1 3.86s 4.1% 3.86s 243MiB 6.1% 243MiB Instantiation Hartree 1 1.36s 1.4% 1.36s 89.0MiB 2.2% 89.0MiB enforce_real! 1 596μs 0.0% 596μs 432B 0.0% 432B Instantiation Kinetic 1 762ms 0.8% 762ms 39.1MiB 1.0% 39.1MiB Instantiation PspCorrection 1 629ms 0.7% 629ms 37.1MiB 0.9% 37.1MiB build_kpoints 1 3.43ms 0.0% 3.43ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 204μs 0.0% 204μs 10.4KiB 0.0% 10.4KiB _check_kpoint_reduction 1 16.3μs 0.0% 16.3μs 0.00B 0.0% 0.00B self_consistent_field 1 8.03s 8.5% 8.03s 162MiB 4.1% 162MiB energy_hamiltonian 6 5.07s 5.4% 845ms 68.4MiB 1.7% 11.4MiB ene_ops 6 5.07s 5.4% 844ms 63.2MiB 1.6% 10.5MiB ene_ops: xc 6 3.48s 3.7% 579ms 47.1MiB 1.2% 7.85MiB ene_ops: hartree 6 6.23ms 0.0% 1.04ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 982μs 0.0% 164μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 801μs 0.0% 133μs 125KiB 0.0% 20.9KiB ene_ops: kinetic 6 693μs 0.0% 116μs 58.9KiB 0.0% 9.82KiB energy 5 1.54s 1.6% 309ms 20.2MiB 0.5% 4.03MiB ene_ops: xc 5 26.2ms 0.0% 5.24ms 5.39MiB 0.1% 1.08MiB ene_ops: hartree 5 4.83ms 0.0% 967μs 5.30MiB 0.1% 1.06MiB ene_ops: nonlocal 5 1.22ms 0.0% 243μs 125KiB 0.0% 25.1KiB ene_ops: local 5 813μs 0.0% 163μs 1.07MiB 0.0% 219KiB ene_ops: kinetic 5 713μs 0.0% 143μs 50.7KiB 0.0% 10.1KiB save_scfres 5 775ms 0.8% 155ms 8.83MiB 0.2% 1.77MiB LOBPCG 15 474ms 0.5% 31.6ms 36.5MiB 0.9% 2.43MiB DftHamiltonian multiplication 63 360ms 0.4% 5.72ms 7.75MiB 0.2% 126KiB local 532 347ms 0.4% 653μs 108KiB 0.0% 208B nonlocal 63 5.07ms 0.0% 80.4μs 343KiB 0.0% 5.44KiB ortho! X vs Y 81 41.0ms 0.0% 506μs 6.48MiB 0.2% 82.0KiB ortho! 165 26.2ms 0.0% 159μs 3.30MiB 0.1% 20.5KiB rayleigh_ritz 48 13.6ms 0.0% 284μs 1.80MiB 0.0% 38.4KiB Update residuals 63 4.92ms 0.0% 78.1μs 3.39MiB 0.1% 55.0KiB preconditioning 63 3.47ms 0.0% 55.1μs 20.0KiB 0.0% 324B ortho! 15 2.92ms 0.0% 195μs 274KiB 0.0% 18.3KiB compute_density 5 104ms 0.1% 20.8ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 79.0ms 0.1% 15.8ms 5.83MiB 0.1% 1.17MiB KerkerDosMixing 5 17.8ms 0.0% 3.57ms 9.42MiB 0.2% 1.88MiB KerkerMixing 5 17.2ms 0.0% 3.44ms 8.99MiB 0.2% 1.80MiB enforce_real! 5 2.46ms 0.0% 493μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.55ms 0.0% 1.14ms 2.67MiB 0.1% 684KiB ortho_qr 3 830μs 0.0% 277μs 443KiB 0.0% 148KiB save_scfres 2 2.18s 2.3% 1.09s 35.2MiB 0.9% 17.6MiB PlaneWaveBasis 1 254ms 0.3% 254ms 6.26MiB 0.2% 6.26MiB Instantiation AtomicLocal 1 4.26ms 0.0% 4.26ms 1.94MiB 0.0% 1.94MiB enforce_real! 1 492μs 0.0% 492μs 384B 0.0% 384B Instantiation Ewald 1 1.90ms 0.0% 1.90ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.88ms 0.0% 1.88ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.38ms 0.0% 1.38ms 740KiB 0.0% 740KiB Instantiation Hartree 1 812μs 0.0% 812μs 218KiB 0.0% 218KiB enforce_real! 1 526μs 0.0% 526μs 432B 0.0% 432B build_kpoints 1 804μs 0.0% 804μs 1.16MiB 0.0% 1.16MiB Instantiation Xc 1 121μs 0.0% 121μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 54.5μs 0.0% 54.5μs 1.25KiB 0.0% 1.25KiB Instantiation Kinetic 1 51.5μs 0.0% 51.5μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 16.9μs 0.0% 16.9μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.19μs 0.0% 2.19μs 0.00B 0.0% 0.00B symmetry_operations 1 16.9ms 0.0% 16.9ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 177μs 0.0% 177μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 633μs 0.0% 633μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m01.9s Testing AiidaDFTK tests passed Testing completed after 641.57s PkgEval succeeded after 1292.98s