Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.73 (4c8bca6988*) started at 2025-11-14T00:10:53.327 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.89s ################################################################################ # 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 17.5s ################################################################################ # 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... 1420.3 ms ✓ spglib_jll 6587.5 ms ✓ PseudoPotentialData 1225.7 ms ✓ PseudoPotentialIO 6413.4 ms ✓ Libxc_GPU_jll 2539.2 ms ✓ DftFunctionals 3435.6 ms ✓ Spglib 9475.1 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 6975.2 ms ✓ Libxc 3111.8 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`. 208526.4 ms ✓ DFTK 39238.7 ms ✓ DFTK → DFTKJLD2Ext 36871.1 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.73 Commit 4c8bca6988* (2025-11-13 07:50 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.73 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 -7.825339885271 -0.64 0.80 8.3 30.8s  2 -7.830771910192 -2.27 -1.09 0.80 1.0 29.7s  3 -7.832313670094 -2.81 -1.62 0.80 3.0 1.17s  4 -7.832587667618 -3.56 -1.90 0.80 1.3 314ms  5 -7.832608736306 -4.68 -2.40 0.80 1.3 289ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 120s / 63.2% 7.56GiB / 64.6%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 62.9s 83.2% 62.9s 4.19GiB 85.9% 4.19GiB  save_scfres 5 18.3s 24.2% 3.66s 1.18GiB 24.1% 241MiB  LOBPCG 15 12.7s 16.9% 849ms 741MiB 14.8% 49.4MiB  DftHamiltonian multiplication 60 2.53s 3.3% 42.1ms 82.9MiB 1.7% 1.38MiB  local 522 920ms 1.2% 1.76ms 3.84MiB 0.1% 7.53KiB  nonlocal 60 741ms 1.0% 12.3ms 51.9MiB 1.0% 885KiB  Update residuals 60 512ms 0.7% 8.54ms 11.6MiB 0.2% 198KiB  preconditioning 60 288ms 0.4% 4.80ms 30.9MiB 0.6% 528KiB  ortho! X vs Y 75 77.5ms 0.1% 1.03ms 6.45MiB 0.1% 88.0KiB  ortho! 155 35.7ms 0.0% 231μs 3.23MiB 0.1% 21.3KiB  ortho! 15 57.1ms 0.1% 3.80ms 279KiB 0.0% 18.6KiB  rayleigh_ritz 45 15.6ms 0.0% 347μs 1.81MiB 0.0% 41.3KiB  energy_hamiltonian 6 7.41s 9.8% 1.23s 493MiB 9.9% 82.1MiB  ene_ops 6 5.81s 7.7% 968ms 449MiB 9.0% 74.8MiB  ene_ops: xc 6 1.18s 1.6% 196ms 68.7MiB 1.4% 11.4MiB  ene_ops: hartree 6 407ms 0.5% 67.9ms 8.20MiB 0.2% 1.37MiB  ene_ops: local 6 120ms 0.2% 20.1ms 1.28MiB 0.0% 219KiB  ene_ops: kinetic 6 94.6ms 0.1% 15.8ms 673KiB 0.0% 112KiB  ene_ops: nonlocal 6 1.27ms 0.0% 212μs 128KiB 0.0% 21.4KiB  energy 5 1.22s 1.6% 245ms 35.9MiB 0.7% 7.17MiB  ene_ops: nonlocal 5 196ms 0.3% 39.2ms 4.25MiB 0.1% 871KiB  ene_ops: kinetic 5 62.3ms 0.1% 12.5ms 96.2KiB 0.0% 19.2KiB  ene_ops: xc 5 43.3ms 0.1% 8.66ms 5.39MiB 0.1% 1.08MiB  ene_ops: hartree 5 22.5ms 0.0% 4.49ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 9.28ms 0.0% 1.86ms 1.07MiB 0.0% 219KiB  compute_density 5 1.16s 1.5% 233ms 29.2MiB 0.6% 5.85MiB  symmetrize_ρ 5 460ms 0.6% 92.0ms 8.48MiB 0.2% 1.70MiB  KerkerDosMixing 5 1.08s 1.4% 216ms 84.4MiB 1.7% 16.9MiB  KerkerMixing 5 836ms 1.1% 167ms 74.3MiB 1.5% 14.9MiB  enforce_real! 5 7.82ms 0.0% 1.56ms 2.19KiB 0.0% 448B  Anderson acceleration 4 796ms 1.1% 199ms 26.7MiB 0.5% 6.67MiB  ortho_qr 3 1.15ms 0.0% 384μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.86s 10.4% 7.86s 449MiB 9.0% 449MiB  Instantiation AtomicNonlocal 1 1.78s 2.4% 1.78s 161MiB 3.2% 161MiB  Instantiation AtomicLocal 1 1.14s 1.5% 1.14s 39.4MiB 0.8% 39.4MiB  enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B  Instantiation Xc 1 945ms 1.3% 945ms 72.1MiB 1.4% 72.1MiB  Instantiation Ewald 1 850ms 1.1% 850ms 40.2MiB 0.8% 40.2MiB  precomp: Ewald 1 650ms 0.9% 650ms 30.1MiB 0.6% 30.1MiB  Instantiation PspCorrection 1 599ms 0.8% 599ms 38.6MiB 0.8% 38.6MiB  Instantiation Hartree 1 346ms 0.5% 346ms 13.8MiB 0.3% 13.8MiB  enforce_real! 1 1.48ms 0.0% 1.48ms 448B 0.0% 448B  Instantiation Kinetic 1 163ms 0.2% 163ms 4.08MiB 0.1% 4.08MiB  build_kpoints 1 3.44ms 0.0% 3.44ms 1.16MiB 0.0% 1.16MiB  _check_kpoint_reduction 1 27.9μs 0.0% 27.9μs 16.0B 0.0% 16.0B  Instantiation Entropy 1 19.7μs 0.0% 19.7μs 208B 0.0% 208B save_scfres 2 4.01s 5.3% 2.01s 218MiB 4.4% 109MiB symmetry_operations 1 795ms 1.1% 795ms 37.6MiB 0.8% 37.6MiB  _check_symmetries 1 350μs 0.0% 350μs 58.5KiB 0.0% 58.5KiB enforce_real! 1 1.57ms 0.0% 1.57ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 182079.8 ms ✓ AiidaDFTK 13 dependencies successfully precompiled in 512 seconds. 207 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.73 │ Commit 4c8bca6988* (2025-11-13 07:50 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.73 │ 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 -7.825339885271 -0.64 0.80 8.3 30.8s │ 2 -7.830771910192 -2.27 -1.09 0.80 1.0 29.7s │ 3 -7.832313670094 -2.81 -1.62 0.80 3.0 1.17s │ 4 -7.832587667618 -3.56 -1.90 0.80 1.3 314ms │ 5 -7.832608736306 -4.68 -2.40 0.80 1.3 289ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 120s / 63.2% 7.56GiB / 64.6% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 62.9s 83.2% 62.9s 4.19GiB 85.9% 4.19GiB │ save_scfres 5 18.3s 24.2% 3.66s 1.18GiB 24.1% 241MiB │ LOBPCG 15 12.7s 16.9% 849ms 741MiB 14.8% 49.4MiB │ DftHamiltonian multiplication 60 2.53s 3.3% 42.1ms 82.9MiB 1.7% 1.38MiB │ local 522 920ms 1.2% 1.76ms 3.84MiB 0.1% 7.53KiB │ nonlocal 60 741ms 1.0% 12.3ms 51.9MiB 1.0% 885KiB │ Update residuals 60 512ms 0.7% 8.54ms 11.6MiB 0.2% 198KiB │ preconditioning 60 288ms 0.4% 4.80ms 30.9MiB 0.6% 528KiB │ ortho! X vs Y 75 77.5ms 0.1% 1.03ms 6.45MiB 0.1% 88.0KiB │ ortho! 155 35.7ms 0.0% 231μs 3.23MiB 0.1% 21.3KiB │ ortho! 15 57.1ms 0.1% 3.80ms 279KiB 0.0% 18.6KiB │ rayleigh_ritz 45 15.6ms 0.0% 347μs 1.81MiB 0.0% 41.3KiB │ energy_hamiltonian 6 7.41s 9.8% 1.23s 493MiB 9.9% 82.1MiB │ ene_ops 6 5.81s 7.7% 968ms 449MiB 9.0% 74.8MiB │ ene_ops: xc 6 1.18s 1.6% 196ms 68.7MiB 1.4% 11.4MiB │ ene_ops: hartree 6 407ms 0.5% 67.9ms 8.20MiB 0.2% 1.37MiB │ ene_ops: local 6 120ms 0.2% 20.1ms 1.28MiB 0.0% 219KiB │ ene_ops: kinetic 6 94.6ms 0.1% 15.8ms 673KiB 0.0% 112KiB │ ene_ops: nonlocal 6 1.27ms 0.0% 212μs 128KiB 0.0% 21.4KiB │ energy 5 1.22s 1.6% 245ms 35.9MiB 0.7% 7.17MiB │ ene_ops: nonlocal 5 196ms 0.3% 39.2ms 4.25MiB 0.1% 871KiB │ ene_ops: kinetic 5 62.3ms 0.1% 12.5ms 96.2KiB 0.0% 19.2KiB │ ene_ops: xc 5 43.3ms 0.1% 8.66ms 5.39MiB 0.1% 1.08MiB │ ene_ops: hartree 5 22.5ms 0.0% 4.49ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 9.28ms 0.0% 1.86ms 1.07MiB 0.0% 219KiB │ compute_density 5 1.16s 1.5% 233ms 29.2MiB 0.6% 5.85MiB │ symmetrize_ρ 5 460ms 0.6% 92.0ms 8.48MiB 0.2% 1.70MiB │ KerkerDosMixing 5 1.08s 1.4% 216ms 84.4MiB 1.7% 16.9MiB │ KerkerMixing 5 836ms 1.1% 167ms 74.3MiB 1.5% 14.9MiB │ enforce_real! 5 7.82ms 0.0% 1.56ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 796ms 1.1% 199ms 26.7MiB 0.5% 6.67MiB │ ortho_qr 3 1.15ms 0.0% 384μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.86s 10.4% 7.86s 449MiB 9.0% 449MiB │ Instantiation AtomicNonlocal 1 1.78s 2.4% 1.78s 161MiB 3.2% 161MiB │ Instantiation AtomicLocal 1 1.14s 1.5% 1.14s 39.4MiB 0.8% 39.4MiB │ enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B │ Instantiation Xc 1 945ms 1.3% 945ms 72.1MiB 1.4% 72.1MiB │ Instantiation Ewald 1 850ms 1.1% 850ms 40.2MiB 0.8% 40.2MiB │ precomp: Ewald 1 650ms 0.9% 650ms 30.1MiB 0.6% 30.1MiB │ Instantiation PspCorrection 1 599ms 0.8% 599ms 38.6MiB 0.8% 38.6MiB │ Instantiation Hartree 1 346ms 0.5% 346ms 13.8MiB 0.3% 13.8MiB │ enforce_real! 1 1.48ms 0.0% 1.48ms 448B 0.0% 448B │ Instantiation Kinetic 1 163ms 0.2% 163ms 4.08MiB 0.1% 4.08MiB │ build_kpoints 1 3.44ms 0.0% 3.44ms 1.16MiB 0.0% 1.16MiB │ _check_kpoint_reduction 1 27.9μs 0.0% 27.9μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 19.7μs 0.0% 19.7μs 208B 0.0% 208B │ save_scfres 2 4.01s 5.3% 2.01s 218MiB 4.4% 109MiB │ symmetry_operations 1 795ms 1.1% 795ms 37.6MiB 0.8% 37.6MiB │ _check_symmetries 1 350μs 0.0% 350μs 58.5KiB 0.0% 58.5KiB │ enforce_real! 1 1.57ms 0.0% 1.57ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 531.1s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_9xl9WZ/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_9xl9WZ/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 v1.3.0 [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.73 Commit 4c8bca6988* (2025-11-13 07:50 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_9xl9WZ DFTK Version 0.7.18 Julia Version 1.14.0-DEV.73 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 -115.5023708004 0.21 1.250 1.250 0.80 5.3 96.7s 2 -116.7725056327 0.10 -0.16 1.500 1.500 0.80 2.0 90.1s 3 -117.1164931405 -0.46 -0.58 1.500 1.504 0.80 2.7 2.56s 4 -117.1406479068 -1.62 -0.82 1.500 1.502 0.80 2.0 271ms 5 -117.1538356588 -1.88 -1.18 1.500 1.500 0.80 2.0 92.2ms 6 -117.1560065437 -2.66 -1.45 1.500 1.503 0.80 1.7 210ms 7 -117.1560939893 -4.06 -1.97 1.500 1.501 0.80 1.0 116ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 236s / 86.6% 4.30GiB / 86.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 191s 93.4% 191s 3.57GiB 95.7% 3.57GiB save_scfres 7 65.1s 31.9% 9.30s 917MiB 24.0% 131MiB energy_hamiltonian 8 35.1s 17.2% 4.39s 663MiB 17.3% 82.9MiB ene_ops 8 29.6s 14.5% 3.70s 624MiB 16.3% 78.0MiB ene_ops: xc 8 9.62s 4.7% 1.20s 246MiB 6.4% 30.7MiB ene_ops: hartree 8 605ms 0.3% 75.6ms 3.45MiB 0.1% 441KiB ene_ops: kinetic 8 233ms 0.1% 29.2ms 764KiB 0.0% 95.5KiB ene_ops: nonlocal 8 2.17ms 0.0% 272μs 676KiB 0.0% 84.4KiB ene_ops: local 8 607μs 0.0% 75.9μs 460KiB 0.0% 57.5KiB LOBPCG 42 32.4s 15.8% 771ms 801MiB 20.9% 19.1MiB DftHamiltonian multiplication 142 4.91s 2.4% 34.6ms 83.1MiB 2.2% 599KiB nonlocal 142 1.93s 0.9% 13.6ms 53.2MiB 1.4% 384KiB local 1.61k 665ms 0.3% 413μs 4.05MiB 0.1% 2.57KiB Update residuals 142 1.89s 0.9% 13.3ms 11.4MiB 0.3% 82.2KiB preconditioning 142 814ms 0.4% 5.73ms 31.0MiB 0.8% 223KiB ortho! X vs Y 158 102ms 0.0% 646μs 13.2MiB 0.3% 85.5KiB ortho! 342 67.0ms 0.0% 196μs 8.79MiB 0.2% 26.3KiB rayleigh_ritz 100 30.7ms 0.0% 307μs 6.04MiB 0.2% 61.9KiB ortho! 42 6.90ms 0.0% 164μs 916KiB 0.0% 21.8KiB energy 7 5.76s 2.8% 823ms 61.1MiB 1.6% 8.72MiB ene_ops: nonlocal 7 1.26s 0.6% 180ms 4.79MiB 0.1% 700KiB ene_ops: xc 7 50.1ms 0.0% 7.16ms 33.4MiB 0.9% 4.77MiB ene_ops: kinetic 7 22.4ms 0.0% 3.19ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.83ms 0.0% 261μs 1.86MiB 0.0% 272KiB ene_ops: local 7 504μs 0.0% 72.0μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.76s 1.8% 537ms 67.0MiB 1.8% 9.57MiB KerkerMixing 7 2.53s 1.2% 361ms 61.9MiB 1.6% 8.85MiB enforce_real! 14 1.79ms 0.0% 128μs 5.91KiB 0.0% 432B compute_density 7 3.18s 1.6% 455ms 25.7MiB 0.7% 3.67MiB symmetrize_ρ 7 126ms 0.1% 18.0ms 5.54MiB 0.1% 810KiB Anderson acceleration 6 2.37s 1.2% 394ms 26.8MiB 0.7% 4.47MiB ortho_qr 12 2.08ms 0.0% 173μs 670KiB 0.0% 55.8KiB compute_forces 1 8.92s 4.4% 8.92s 122MiB 3.2% 122MiB forces: local 1 105ms 0.1% 105ms 719KiB 0.0% 719KiB forces: xc 1 14.7ms 0.0% 14.7ms 5.18MiB 0.1% 5.18MiB forces: nonlocal 1 5.54ms 0.0% 5.54ms 1.59MiB 0.0% 1.59MiB save_scfres 2 4.47s 2.2% 2.23s 41.2MiB 1.1% 20.6MiB PlaneWaveBasis 1 60.3ms 0.0% 60.3ms 3.32MiB 0.1% 3.32MiB Instantiation AtomicLocal 1 14.6ms 0.0% 14.6ms 485KiB 0.0% 485KiB enforce_real! 1 164μs 0.0% 164μs 384B 0.0% 384B Instantiation Xc 1 9.90ms 0.0% 9.90ms 576KiB 0.0% 576KiB enforce_real! 1 154μs 0.0% 154μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.96ms 0.0% 4.96ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 996μs 0.0% 996μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 924μs 0.0% 924μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 286μs 0.0% 286μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 140μs 0.0% 140μs 432B 0.0% 432B build_kpoints 1 255μs 0.0% 255μs 296KiB 0.0% 296KiB Instantiation PspCorrection 1 221μs 0.0% 221μs 4.33KiB 0.0% 4.33KiB Instantiation Kinetic 1 91.1μs 0.0% 91.1μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 28.7μs 0.0% 28.7μs 0.00B 0.0% 0.00B Instantiation Entropy 1 10.2μs 0.0% 10.2μs 192B 0.0% 192B symmetry_operations 1 7.86ms 0.0% 7.86ms 93.1KiB 0.0% 93.1KiB _check_symmetries 1 184μs 0.0% 184μs 57.0KiB 0.0% 57.0KiB enforce_real! 2 282μs 0.0% 141μs 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.73 Commit 4c8bca6988* (2025-11-13 07:50 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_9xl9WZ DFTK Version 0.7.18 Julia Version 1.14.0-DEV.73 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 -7.825309686125 -0.64 0.80 8.7 4.70s 2 -7.830771368832 -2.26 -1.09 0.80 1.0 2.25s 3 -7.832306700240 -2.81 -1.62 0.80 4.0 675ms 4 -7.832583253316 -3.56 -1.87 0.80 1.3 109ms 5 -7.832608466048 -4.60 -2.39 0.80 1.0 159ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 100s / 94.4% 3.95GiB / 96.0% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 84.0s 89.0% 84.0s 3.59GiB 94.8% 3.59GiB energy 1 26.6s 28.1% 26.6s 1.12GiB 29.6% 1.12GiB ene_ops: xc 1 4.91s 5.2% 4.91s 252MiB 6.5% 252MiB ene_ops: nonlocal 1 2.26s 2.4% 2.26s 137MiB 3.5% 137MiB ene_ops: kinetic 1 1.39s 1.5% 1.39s 66.0MiB 1.7% 66.0MiB ene_ops: hartree 1 738ms 0.8% 738ms 45.6MiB 1.2% 45.6MiB ene_ops: local 1 1.26ms 0.0% 1.26ms 1.49MiB 0.0% 1.49MiB compute_density 1 6.49s 6.9% 6.49s 239MiB 6.2% 239MiB symmetrize_ρ 1 2.30s 2.4% 2.30s 82.9MiB 2.1% 82.9MiB Instantiation AtomicNonlocal 1 5.99s 6.3% 5.99s 315MiB 8.1% 315MiB Instantiation AtomicLocal 1 5.49s 5.8% 5.49s 235MiB 6.1% 235MiB enforce_real! 1 894μs 0.0% 894μs 384B 0.0% 384B Instantiation Ewald 1 5.33s 5.6% 5.33s 239MiB 6.2% 239MiB precomp: Ewald 1 3.23s 3.4% 3.23s 75.4MiB 1.9% 75.4MiB Instantiation Xc 1 3.69s 3.9% 3.69s 237MiB 6.1% 237MiB Instantiation Hartree 1 1.42s 1.5% 1.42s 86.8MiB 2.2% 86.8MiB enforce_real! 1 570μs 0.0% 570μs 432B 0.0% 432B Instantiation Kinetic 1 786ms 0.8% 786ms 38.3MiB 1.0% 38.3MiB Instantiation PspCorrection 1 687ms 0.7% 687ms 36.0MiB 0.9% 36.0MiB build_kpoints 1 3.21ms 0.0% 3.21ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 260μs 0.0% 260μs 10.6KiB 0.0% 10.6KiB _check_kpoint_reduction 1 18.2μs 0.0% 18.2μs 0.00B 0.0% 0.00B self_consistent_field 1 7.94s 8.4% 7.94s 160MiB 4.1% 160MiB energy_hamiltonian 6 4.47s 4.7% 745ms 67.1MiB 1.7% 11.2MiB ene_ops 6 4.46s 4.7% 744ms 61.9MiB 1.6% 10.3MiB ene_ops: xc 6 3.08s 3.3% 513ms 46.0MiB 1.2% 7.67MiB ene_ops: hartree 6 8.16ms 0.0% 1.36ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.35ms 0.0% 224μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 842μs 0.0% 140μs 125KiB 0.0% 20.9KiB ene_ops: kinetic 6 741μs 0.0% 123μs 58.9KiB 0.0% 9.82KiB energy 5 1.55s 1.6% 311ms 20.0MiB 0.5% 4.00MiB ene_ops: xc 5 27.8ms 0.0% 5.56ms 5.39MiB 0.1% 1.08MiB ene_ops: hartree 5 5.58ms 0.0% 1.12ms 5.30MiB 0.1% 1.06MiB ene_ops: local 5 930μs 0.0% 186μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 853μs 0.0% 171μs 125KiB 0.0% 25.1KiB ene_ops: kinetic 5 725μs 0.0% 145μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.15s 1.2% 231ms 8.27MiB 0.2% 1.65MiB LOBPCG 15 584ms 0.6% 38.9ms 36.5MiB 0.9% 2.43MiB DftHamiltonian multiplication 63 355ms 0.4% 5.64ms 7.74MiB 0.2% 126KiB local 528 341ms 0.4% 646μs 107KiB 0.0% 208B nonlocal 63 5.02ms 0.0% 79.7μs 341KiB 0.0% 5.41KiB ortho! X vs Y 81 69.6ms 0.1% 860μs 6.48MiB 0.2% 82.0KiB ortho! 167 51.4ms 0.1% 307μs 3.27MiB 0.1% 20.1KiB rayleigh_ritz 48 13.6ms 0.0% 283μs 1.75MiB 0.0% 37.4KiB Update residuals 63 5.22ms 0.0% 82.8μs 3.36MiB 0.1% 54.6KiB preconditioning 63 3.55ms 0.0% 56.3μs 19.9KiB 0.0% 323B ortho! 15 3.15ms 0.0% 210μs 274KiB 0.0% 18.3KiB compute_density 5 128ms 0.1% 25.6ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 84.4ms 0.1% 16.9ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 21.3ms 0.0% 4.26ms 9.42MiB 0.2% 1.88MiB KerkerMixing 5 20.5ms 0.0% 4.10ms 8.99MiB 0.2% 1.80MiB enforce_real! 5 2.69ms 0.0% 539μs 2.11KiB 0.0% 432B Anderson acceleration 4 5.58ms 0.0% 1.40ms 2.67MiB 0.1% 684KiB ortho_qr 3 840μs 0.0% 280μs 443KiB 0.0% 148KiB save_scfres 2 2.21s 2.3% 1.11s 34.2MiB 0.9% 17.1MiB PlaneWaveBasis 1 251ms 0.3% 251ms 6.25MiB 0.2% 6.25MiB Instantiation AtomicLocal 1 4.43ms 0.0% 4.43ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 480μs 0.0% 480μs 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 1.39ms 0.0% 1.39ms 740KiB 0.0% 740KiB build_kpoints 1 963μs 0.0% 963μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 820μs 0.0% 820μs 218KiB 0.0% 218KiB enforce_real! 1 532μs 0.0% 532μs 432B 0.0% 432B Instantiation Xc 1 133μs 0.0% 133μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 61.4μs 0.0% 61.4μs 1.25KiB 0.0% 1.25KiB Instantiation Kinetic 1 52.6μs 0.0% 52.6μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 17.9μs 0.0% 17.9μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.43μs 0.0% 1.43μs 0.00B 0.0% 0.00B symmetry_operations 1 18.9ms 0.0% 18.9ms 84.6KiB 0.0% 84.6KiB _check_symmetries 1 179μs 0.0% 179μs 58.5KiB 0.0% 58.5KiB enforce_real! 1 493μs 0.0% 493μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m02.2s Testing AiidaDFTK tests passed Testing completed after 647.54s PkgEval succeeded after 1232.22s