Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.71 (9f595ebbf8*) started at 2025-11-14T15:43:44.575 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.46s ################################################################################ # 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 17.0s ################################################################################ # 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... 4863.2 ms ✓ Bravais 2396.9 ms ✓ CrystallographyCore 6831.3 ms ✓ AtomsBase 6879.6 ms ✓ PseudoPotentialData 13139.4 ms ✓ MPI 3348.6 ms ✓ Roots → RootsForwardDiffExt 2926.4 ms ✓ Interpolations → InterpolationsForwardDiffExt 2551.7 ms ✓ DftFunctionals 3572.0 ms ✓ Polynomials → PolynomialsFFTWExt 7768.9 ms ✓ Optim 12243.1 ms ✓ Brillouin 3297.0 ms ✓ Spglib 7134.9 ms ✓ AtomsCalculators 10247.9 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 2245.5 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`. 215128.0 ms ✓ DFTK 38395.1 ms ✓ DFTK → DFTKJLD2Ext 32837.6 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.71 Commit 9f595ebbf8* (2025-11-13 00:16 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.71 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 -7.825343039387 -0.64 0.80 8.7 31.9s  2 -7.830764776282 -2.27 -1.09 0.80 1.0 29.2s  3 -7.832312829046 -2.81 -1.62 0.80 3.3 1.43s  4 -7.832590308933 -3.56 -1.92 0.80 1.0 308ms  5 -7.832608747361 -4.73 -2.40 0.80 2.0 309ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 120s / 63.3% 7.81GiB / 64.3%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 63.5s 83.4% 63.5s 4.30GiB 85.8% 4.30GiB  save_scfres 5 18.0s 23.6% 3.60s 1.21GiB 24.1% 248MiB  LOBPCG 15 12.0s 15.7% 799ms 769MiB 15.0% 51.3MiB  DftHamiltonian multiplication 63 2.49s 3.3% 39.5ms 86.8MiB 1.7% 1.38MiB  local 531 917ms 1.2% 1.73ms 4.03MiB 0.1% 7.78KiB  nonlocal 63 779ms 1.0% 12.4ms 54.9MiB 1.1% 893KiB  Update residuals 63 523ms 0.7% 8.30ms 11.9MiB 0.2% 193KiB  preconditioning 63 285ms 0.4% 4.52ms 32.2MiB 0.6% 523KiB  ortho! X vs Y 81 75.0ms 0.1% 926μs 6.75MiB 0.1% 85.3KiB  ortho! 166 34.8ms 0.0% 209μs 3.35MiB 0.1% 20.7KiB  rayleigh_ritz 48 16.1ms 0.0% 335μs 1.85MiB 0.0% 39.5KiB  ortho! 15 5.00ms 0.0% 333μs 280KiB 0.0% 18.7KiB  energy_hamiltonian 6 8.72s 11.4% 1.45s 502MiB 9.8% 83.7MiB  ene_ops 6 6.68s 8.8% 1.11s 457MiB 8.9% 76.1MiB  ene_ops: xc 6 1.93s 2.5% 322ms 71.9MiB 1.4% 12.0MiB  ene_ops: hartree 6 229ms 0.3% 38.1ms 7.75MiB 0.2% 1.29MiB  ene_ops: kinetic 6 102ms 0.1% 17.0ms 702KiB 0.0% 117KiB  ene_ops: local 6 11.4ms 0.0% 1.90ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.30ms 0.0% 217μs 127KiB 0.0% 21.2KiB  energy 5 1.28s 1.7% 257ms 36.2MiB 0.7% 7.25MiB  ene_ops: nonlocal 5 206ms 0.3% 41.2ms 4.27MiB 0.1% 875KiB  ene_ops: kinetic 5 60.4ms 0.1% 12.1ms 96.2KiB 0.0% 19.2KiB  ene_ops: xc 5 44.6ms 0.1% 8.92ms 5.39MiB 0.1% 1.08MiB  ene_ops: hartree 5 22.0ms 0.0% 4.39ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 9.38ms 0.0% 1.88ms 1.07MiB 0.0% 219KiB  compute_density 5 1.20s 1.6% 239ms 29.9MiB 0.6% 5.97MiB  symmetrize_ρ 5 465ms 0.6% 93.0ms 8.63MiB 0.2% 1.73MiB  KerkerDosMixing 5 1.19s 1.6% 237ms 88.2MiB 1.7% 17.6MiB  KerkerMixing 5 937ms 1.2% 187ms 77.9MiB 1.5% 15.6MiB  enforce_real! 5 7.96ms 0.0% 1.59ms 2.19KiB 0.0% 448B  Anderson acceleration 4 839ms 1.1% 210ms 27.7MiB 0.5% 6.93MiB  ortho_qr 3 1.22ms 0.0% 405μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.54s 9.9% 7.54s 466MiB 9.1% 466MiB  Instantiation AtomicNonlocal 1 1.79s 2.4% 1.79s 167MiB 3.3% 167MiB  Instantiation Xc 1 1.02s 1.3% 1.02s 75.8MiB 1.5% 75.8MiB  Instantiation AtomicLocal 1 936ms 1.2% 936ms 39.9MiB 0.8% 39.9MiB  enforce_real! 1 1.54ms 0.0% 1.54ms 432B 0.0% 432B  Instantiation Ewald 1 799ms 1.0% 799ms 41.0MiB 0.8% 41.0MiB  precomp: Ewald 1 621ms 0.8% 621ms 30.5MiB 0.6% 30.5MiB  Instantiation PspCorrection 1 549ms 0.7% 549ms 40.0MiB 0.8% 40.0MiB  Instantiation Hartree 1 326ms 0.4% 326ms 14.2MiB 0.3% 14.2MiB  enforce_real! 1 1.51ms 0.0% 1.51ms 448B 0.0% 448B  Instantiation Kinetic 1 155ms 0.2% 155ms 4.27MiB 0.1% 4.27MiB  build_kpoints 1 3.33ms 0.0% 3.33ms 1.16MiB 0.0% 1.16MiB  _check_kpoint_reduction 1 25.5μs 0.0% 25.5μs 16.0B 0.0% 16.0B  Instantiation Entropy 1 20.9μs 0.0% 20.9μs 208B 0.0% 208B save_scfres 2 4.33s 5.7% 2.17s 227MiB 4.4% 113MiB symmetry_operations 1 785ms 1.0% 785ms 39.5MiB 0.8% 39.5MiB  _check_symmetries 1 353μs 0.0% 353μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.51ms 0.0% 1.51ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 191889.1 ms ✓ AiidaDFTK 19 dependencies successfully precompiled in 570 seconds. 201 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.71 │ Commit 9f595ebbf8* (2025-11-13 00:16 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.71 │ 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 -7.825343039387 -0.64 0.80 8.7 31.9s │ 2 -7.830764776282 -2.27 -1.09 0.80 1.0 29.2s │ 3 -7.832312829046 -2.81 -1.62 0.80 3.3 1.43s │ 4 -7.832590308933 -3.56 -1.92 0.80 1.0 308ms │ 5 -7.832608747361 -4.73 -2.40 0.80 2.0 309ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 120s / 63.3% 7.81GiB / 64.3% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 63.5s 83.4% 63.5s 4.30GiB 85.8% 4.30GiB │ save_scfres 5 18.0s 23.6% 3.60s 1.21GiB 24.1% 248MiB │ LOBPCG 15 12.0s 15.7% 799ms 769MiB 15.0% 51.3MiB │ DftHamiltonian multiplication 63 2.49s 3.3% 39.5ms 86.8MiB 1.7% 1.38MiB │ local 531 917ms 1.2% 1.73ms 4.03MiB 0.1% 7.78KiB │ nonlocal 63 779ms 1.0% 12.4ms 54.9MiB 1.1% 893KiB │ Update residuals 63 523ms 0.7% 8.30ms 11.9MiB 0.2% 193KiB │ preconditioning 63 285ms 0.4% 4.52ms 32.2MiB 0.6% 523KiB │ ortho! X vs Y 81 75.0ms 0.1% 926μs 6.75MiB 0.1% 85.3KiB │ ortho! 166 34.8ms 0.0% 209μs 3.35MiB 0.1% 20.7KiB │ rayleigh_ritz 48 16.1ms 0.0% 335μs 1.85MiB 0.0% 39.5KiB │ ortho! 15 5.00ms 0.0% 333μs 280KiB 0.0% 18.7KiB │ energy_hamiltonian 6 8.72s 11.4% 1.45s 502MiB 9.8% 83.7MiB │ ene_ops 6 6.68s 8.8% 1.11s 457MiB 8.9% 76.1MiB │ ene_ops: xc 6 1.93s 2.5% 322ms 71.9MiB 1.4% 12.0MiB │ ene_ops: hartree 6 229ms 0.3% 38.1ms 7.75MiB 0.2% 1.29MiB │ ene_ops: kinetic 6 102ms 0.1% 17.0ms 702KiB 0.0% 117KiB │ ene_ops: local 6 11.4ms 0.0% 1.90ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.30ms 0.0% 217μs 127KiB 0.0% 21.2KiB │ energy 5 1.28s 1.7% 257ms 36.2MiB 0.7% 7.25MiB │ ene_ops: nonlocal 5 206ms 0.3% 41.2ms 4.27MiB 0.1% 875KiB │ ene_ops: kinetic 5 60.4ms 0.1% 12.1ms 96.2KiB 0.0% 19.2KiB │ ene_ops: xc 5 44.6ms 0.1% 8.92ms 5.39MiB 0.1% 1.08MiB │ ene_ops: hartree 5 22.0ms 0.0% 4.39ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 9.38ms 0.0% 1.88ms 1.07MiB 0.0% 219KiB │ compute_density 5 1.20s 1.6% 239ms 29.9MiB 0.6% 5.97MiB │ symmetrize_ρ 5 465ms 0.6% 93.0ms 8.63MiB 0.2% 1.73MiB │ KerkerDosMixing 5 1.19s 1.6% 237ms 88.2MiB 1.7% 17.6MiB │ KerkerMixing 5 937ms 1.2% 187ms 77.9MiB 1.5% 15.6MiB │ enforce_real! 5 7.96ms 0.0% 1.59ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 839ms 1.1% 210ms 27.7MiB 0.5% 6.93MiB │ ortho_qr 3 1.22ms 0.0% 405μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.54s 9.9% 7.54s 466MiB 9.1% 466MiB │ Instantiation AtomicNonlocal 1 1.79s 2.4% 1.79s 167MiB 3.3% 167MiB │ Instantiation Xc 1 1.02s 1.3% 1.02s 75.8MiB 1.5% 75.8MiB │ Instantiation AtomicLocal 1 936ms 1.2% 936ms 39.9MiB 0.8% 39.9MiB │ enforce_real! 1 1.54ms 0.0% 1.54ms 432B 0.0% 432B │ Instantiation Ewald 1 799ms 1.0% 799ms 41.0MiB 0.8% 41.0MiB │ precomp: Ewald 1 621ms 0.8% 621ms 30.5MiB 0.6% 30.5MiB │ Instantiation PspCorrection 1 549ms 0.7% 549ms 40.0MiB 0.8% 40.0MiB │ Instantiation Hartree 1 326ms 0.4% 326ms 14.2MiB 0.3% 14.2MiB │ enforce_real! 1 1.51ms 0.0% 1.51ms 448B 0.0% 448B │ Instantiation Kinetic 1 155ms 0.2% 155ms 4.27MiB 0.1% 4.27MiB │ build_kpoints 1 3.33ms 0.0% 3.33ms 1.16MiB 0.0% 1.16MiB │ _check_kpoint_reduction 1 25.5μs 0.0% 25.5μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 20.9μs 0.0% 20.9μs 208B 0.0% 208B │ save_scfres 2 4.33s 5.7% 2.17s 227MiB 4.4% 113MiB │ symmetry_operations 1 785ms 1.0% 785ms 39.5MiB 0.8% 39.5MiB │ _check_symmetries 1 353μs 0.0% 353μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.51ms 0.0% 1.51ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 588.71s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_Qgw17F/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 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[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.71 Commit 9f595ebbf8* (2025-11-13 00:16 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_Qgw17F DFTK Version 0.7.18 Julia Version 1.14.0-DEV.71 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 -115.5025741435 0.21 1.250 1.250 0.80 5.5 96.3s 2 -116.7715329308 0.10 -0.16 1.500 1.500 0.80 2.0 91.0s 3 -117.1158248951 -0.46 -0.58 1.500 1.504 0.80 2.7 2.51s 4 -117.1407709076 -1.60 -0.82 1.500 1.502 0.80 2.0 159ms 5 -117.1537989222 -1.89 -1.18 1.500 1.500 0.80 2.0 149ms 6 -117.1560602977 -2.65 -1.52 1.500 1.502 0.80 1.7 156ms 7 -117.1560903846 -4.52 -1.95 1.500 1.500 0.80 1.0 77.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 238s / 86.3% 4.40GiB / 86.6% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 191s 93.2% 191s 3.64GiB 95.5% 3.64GiB save_scfres 7 65.7s 32.1% 9.39s 937MiB 24.0% 134MiB energy_hamiltonian 8 35.2s 17.2% 4.40s 679MiB 17.4% 84.8MiB ene_ops 8 29.8s 14.5% 3.73s 638MiB 16.3% 79.8MiB ene_ops: xc 8 9.88s 4.8% 1.23s 254MiB 6.5% 31.8MiB ene_ops: hartree 8 620ms 0.3% 77.5ms 3.51MiB 0.1% 449KiB ene_ops: kinetic 8 238ms 0.1% 29.7ms 793KiB 0.0% 99.1KiB ene_ops: nonlocal 8 1.96ms 0.0% 245μs 673KiB 0.0% 84.1KiB ene_ops: local 8 606μs 0.0% 75.7μs 460KiB 0.0% 57.5KiB LOBPCG 42 33.0s 16.1% 785ms 828MiB 21.2% 19.7MiB DftHamiltonian multiplication 143 5.17s 2.5% 36.2ms 86.6MiB 2.2% 620KiB nonlocal 143 1.98s 1.0% 13.9ms 56.2MiB 1.4% 403KiB local 1.61k 683ms 0.3% 424μs 4.24MiB 0.1% 2.70KiB Update residuals 143 1.86s 0.9% 13.0ms 11.6MiB 0.3% 83.2KiB preconditioning 143 736ms 0.4% 5.15ms 32.2MiB 0.8% 231KiB ortho! X vs Y 160 85.2ms 0.0% 533μs 13.1MiB 0.3% 83.8KiB ortho! 340 50.1ms 0.0% 147μs 8.76MiB 0.2% 26.4KiB rayleigh_ritz 101 33.0ms 0.0% 327μs 6.01MiB 0.2% 60.9KiB ortho! 42 7.13ms 0.0% 170μs 918KiB 0.0% 21.9KiB energy 7 5.65s 2.8% 807ms 61.4MiB 1.6% 8.78MiB ene_ops: nonlocal 7 1.27s 0.6% 182ms 4.80MiB 0.1% 703KiB ene_ops: xc 7 54.3ms 0.0% 7.75ms 33.4MiB 0.9% 4.77MiB ene_ops: kinetic 7 20.4ms 0.0% 2.91ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.85ms 0.0% 265μs 1.86MiB 0.0% 272KiB ene_ops: local 7 579μs 0.0% 82.7μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.68s 1.8% 525ms 70.1MiB 1.8% 10.0MiB KerkerMixing 7 2.49s 1.2% 355ms 64.9MiB 1.7% 9.27MiB enforce_real! 14 1.75ms 0.0% 125μs 5.91KiB 0.0% 432B compute_density 7 3.16s 1.5% 451ms 26.2MiB 0.7% 3.75MiB symmetrize_ρ 7 212ms 0.1% 30.3ms 5.63MiB 0.1% 824KiB Anderson acceleration 6 2.30s 1.1% 384ms 28.8MiB 0.7% 4.80MiB ortho_qr 12 2.13ms 0.0% 177μs 670KiB 0.0% 55.8KiB compute_forces 1 8.87s 4.3% 8.87s 124MiB 3.2% 124MiB forces: local 1 109ms 0.1% 109ms 711KiB 0.0% 711KiB forces: xc 1 14.9ms 0.0% 14.9ms 5.16MiB 0.1% 5.16MiB forces: nonlocal 1 5.76ms 0.0% 5.76ms 1.59MiB 0.0% 1.59MiB save_scfres 2 4.98s 2.4% 2.49s 48.0MiB 1.2% 24.0MiB PlaneWaveBasis 1 57.4ms 0.0% 57.4ms 3.29MiB 0.1% 3.29MiB Instantiation AtomicLocal 1 13.2ms 0.0% 13.2ms 469KiB 0.0% 469KiB enforce_real! 1 124μs 0.0% 124μs 384B 0.0% 384B Instantiation Xc 1 8.56ms 0.0% 8.56ms 560KiB 0.0% 560KiB enforce_real! 1 118μs 0.0% 118μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.48ms 0.0% 4.48ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 874μs 0.0% 874μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 815μs 0.0% 815μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 243μs 0.0% 243μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 124μs 0.0% 124μs 432B 0.0% 432B build_kpoints 1 225μs 0.0% 225μs 296KiB 0.0% 296KiB Instantiation PspCorrection 1 169μs 0.0% 169μs 3.92KiB 0.0% 3.92KiB Instantiation Kinetic 1 64.5μs 0.0% 64.5μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 28.2μs 0.0% 28.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 6.28μs 0.0% 6.28μs 192B 0.0% 192B symmetry_operations 1 7.77ms 0.0% 7.77ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 163μs 0.0% 163μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 240μs 0.0% 120μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ 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.71 Commit 9f595ebbf8* (2025-11-13 00:16 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_Qgw17F DFTK Version 0.7.18 Julia Version 1.14.0-DEV.71 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 -7.825315665155 -0.64 0.80 8.3 5.75s 2 -7.830766540230 -2.26 -1.09 0.80 1.0 2.41s 3 -7.832314412760 -2.81 -1.62 0.80 4.0 159ms 4 -7.832589053779 -3.56 -1.91 0.80 1.3 129ms 5 -7.832608702995 -4.71 -2.40 0.80 1.3 114ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 102s / 94.8% 4.07GiB / 96.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 85.9s 88.4% 85.9s 3.71GiB 94.9% 3.71GiB energy 1 26.4s 27.2% 26.4s 1.16GiB 29.6% 1.16GiB ene_ops: xc 1 5.11s 5.3% 5.11s 259MiB 6.5% 259MiB ene_ops: nonlocal 1 2.26s 2.3% 2.26s 143MiB 3.6% 143MiB ene_ops: kinetic 1 1.53s 1.6% 1.53s 69.7MiB 1.7% 69.7MiB ene_ops: hartree 1 859ms 0.9% 859ms 47.4MiB 1.2% 47.4MiB ene_ops: local 1 1.43ms 0.0% 1.43ms 1.49MiB 0.0% 1.49MiB compute_density 1 6.66s 6.9% 6.66s 248MiB 6.2% 248MiB symmetrize_ρ 1 2.33s 2.4% 2.33s 86.1MiB 2.2% 86.1MiB Instantiation AtomicNonlocal 1 5.92s 6.1% 5.92s 326MiB 8.1% 326MiB Instantiation AtomicLocal 1 5.76s 5.9% 5.76s 245MiB 6.1% 245MiB enforce_real! 1 845μs 0.0% 845μs 384B 0.0% 384B Instantiation Ewald 1 4.80s 4.9% 4.80s 244MiB 6.1% 244MiB precomp: Ewald 1 2.81s 2.9% 2.81s 76.1MiB 1.9% 76.1MiB Instantiation Xc 1 3.94s 4.1% 3.94s 248MiB 6.2% 248MiB Instantiation Hartree 1 1.34s 1.4% 1.34s 90.2MiB 2.3% 90.2MiB enforce_real! 1 589μs 0.0% 589μs 432B 0.0% 432B Instantiation Kinetic 1 781ms 0.8% 781ms 39.5MiB 1.0% 39.5MiB Instantiation PspCorrection 1 611ms 0.6% 611ms 37.6MiB 0.9% 37.6MiB build_kpoints 1 3.33ms 0.0% 3.33ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 177μs 0.0% 177μs 9.53KiB 0.0% 9.53KiB _check_kpoint_reduction 1 16.9μs 0.0% 16.9μs 0.00B 0.0% 0.00B self_consistent_field 1 8.61s 8.9% 8.61s 162MiB 4.1% 162MiB energy_hamiltonian 6 5.60s 5.8% 934ms 68.9MiB 1.7% 11.5MiB ene_ops 6 5.60s 5.8% 933ms 63.6MiB 1.6% 10.6MiB ene_ops: xc 6 3.77s 3.9% 628ms 47.8MiB 1.2% 7.96MiB ene_ops: hartree 6 53.6ms 0.1% 8.94ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 14.2ms 0.0% 2.37ms 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 880μs 0.0% 147μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 726μs 0.0% 121μs 58.9KiB 0.0% 9.82KiB energy 5 1.72s 1.8% 344ms 20.0MiB 0.5% 3.99MiB ene_ops: xc 5 26.5ms 0.0% 5.30ms 5.39MiB 0.1% 1.08MiB ene_ops: hartree 5 5.06ms 0.0% 1.01ms 5.30MiB 0.1% 1.06MiB ene_ops: local 5 897μs 0.0% 179μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 838μs 0.0% 168μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 715μs 0.0% 143μs 50.7KiB 0.0% 10.1KiB save_scfres 5 618ms 0.6% 124ms 8.91MiB 0.2% 1.78MiB LOBPCG 15 478ms 0.5% 31.8ms 36.6MiB 0.9% 2.44MiB DftHamiltonian multiplication 63 359ms 0.4% 5.70ms 7.75MiB 0.2% 126KiB local 534 345ms 0.4% 647μs 108KiB 0.0% 208B nonlocal 63 5.43ms 0.0% 86.2μs 340KiB 0.0% 5.40KiB ortho! X vs Y 81 44.6ms 0.0% 551μs 6.53MiB 0.2% 82.5KiB ortho! 165 28.6ms 0.0% 173μs 3.32MiB 0.1% 20.6KiB rayleigh_ritz 48 14.9ms 0.0% 310μs 1.81MiB 0.0% 38.6KiB Update residuals 63 5.34ms 0.0% 84.8μs 3.40MiB 0.1% 55.3KiB preconditioning 63 3.41ms 0.0% 54.1μs 20.0KiB 0.0% 325B ortho! 15 3.13ms 0.0% 208μs 275KiB 0.0% 18.3KiB compute_density 5 109ms 0.1% 21.8ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 84.3ms 0.1% 16.9ms 5.83MiB 0.1% 1.17MiB KerkerDosMixing 5 71.2ms 0.1% 14.2ms 9.42MiB 0.2% 1.88MiB KerkerMixing 5 70.6ms 0.1% 14.1ms 8.99MiB 0.2% 1.80MiB enforce_real! 5 2.58ms 0.0% 516μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.37ms 0.0% 1.09ms 2.67MiB 0.1% 684KiB ortho_qr 3 846μs 0.0% 282μs 443KiB 0.0% 148KiB save_scfres 2 2.35s 2.4% 1.18s 35.5MiB 0.9% 17.8MiB PlaneWaveBasis 1 262ms 0.3% 262ms 6.25MiB 0.2% 6.25MiB Instantiation AtomicLocal 1 4.30ms 0.0% 4.30ms 1.94MiB 0.0% 1.94MiB enforce_real! 1 503μs 0.0% 503μs 384B 0.0% 384B Instantiation Ewald 1 1.89ms 0.0% 1.89ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.87ms 0.0% 1.87ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.48ms 0.0% 1.48ms 740KiB 0.0% 740KiB build_kpoints 1 792μs 0.0% 792μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 792μs 0.0% 792μs 218KiB 0.0% 218KiB enforce_real! 1 509μs 0.0% 509μs 432B 0.0% 432B Instantiation Xc 1 136μs 0.0% 136μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 64.4μs 0.0% 64.4μs 1.25KiB 0.0% 1.25KiB Instantiation Kinetic 1 52.9μs 0.0% 52.9μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 16.6μs 0.0% 16.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.63μs 0.0% 1.63μs 0.00B 0.0% 0.00B symmetry_operations 1 16.6ms 0.0% 16.6ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 199μs 0.0% 199μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 488μs 0.0% 488μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m35.7s Testing AiidaDFTK tests passed Testing completed after 688.43s PkgEval succeeded after 1328.08s