Package evaluation to load AiidaDFTK on Julia 1.14.0-DEV.29 (7d6ae45e5a*) started at 2025-11-05T12:55:35.201 ################################################################################ # Set-up # Set-up completed after 0.11s ################################################################################ # 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 v0.7.10 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.3 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.1 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.2.2 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.2 [66e17ffc] + Libxc v0.3.20 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [5751a51d] + PseudoPotentialData v0.2.4 ⌅ [cb339c56] + PseudoPotentialIO v0.1.1 [43287f4e] + PtrArrays v1.3.0 [c84ed2f1] + Ratios v0.4.5 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.10 [431bcebd] + SciMLPublic v1.0.0 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 ⌅ [f761d5c5] + Spglib v0.9.7 [aedffcd0] + Static v1.3.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.7 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.25.1 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.0.2+0 [76a88914] + CUDA_Runtime_jll v0.19.2+0 [f5851436] + FFTW_jll v3.3.11+0 ⌃ [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+2 [a56a6d9d] + Libxc_jll v7.0.0+2 [856f044c] + MKL_jll v2025.2.0+0 [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.15.1+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 ⌅ [ac4a9f1e] + spglib_jll v2.1.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.16.0+0 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.9.9 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.67.1+0 [3f19e933] + p7zip_jll v17.6.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 17.64s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Project No packages added to or removed from `~/.julia/environments/pkgeval/Project.toml` Manifest No packages added to or removed from `~/.julia/environments/pkgeval/Manifest.toml` Precompiling package dependencies... Precompiling packages... 3571.3 ms ✓ KrylovKit 1235.2 ms ✓ Functors 1684.4 ms ✓ Qhull_jll 1467.7 ms ✓ Hwloc_jll 906.6 ms ✓ LinearMaps → LinearMapsChainRulesCoreExt 2433.0 ms ✓ CrystallographyCore 13755.9 ms ✓ JSON3 1192.9 ms ✓ Roots → RootsChainRulesCoreExt 2212.9 ms ✓ Roots → RootsUnitfulExt 4082.8 ms ✓ Interpolations 46200.8 ms ✓ JLD2 2746.0 ms ✓ PseudoPotentialIO 2855.3 ms ✓ Unitful → ForwardDiffExt 1274.4 ms ✓ Roots → RootsForwardDiffExt 3975.6 ms ✓ LineSearches 1986.0 ms ✓ KrylovKit → KrylovKitChainRulesCoreExt 3496.8 ms ✓ ComponentArrays 1641.9 ms ✓ DirectQhull 4991.5 ms ✓ MPICH_jll 3326.3 ms ✓ Spglib 2689.9 ms ✓ Interpolations → InterpolationsForwardDiffExt 3597.0 ms ✓ Interpolations → InterpolationsUnitfulExt 5804.8 ms ✓ JLD2 → UnPackExt 6275.5 ms ✓ Optim 2452.5 ms ✓ DftFunctionals 11951.2 ms ✓ Brillouin 11066.9 ms ✓ MPI 2156.0 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`. 176649.6 ms ✓ DFTK 37056.1 ms ✓ DFTK → DFTKJLD2Ext 35363.7 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.29 Commit 7d6ae45e5a* (2025-11-03 18:48 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.29 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 -7.825333027878 -0.64 0.80 8.3 30.4s  2 -7.830765035059 -2.27 -1.09 0.80 1.0 28.6s  3 -7.832310504206 -2.81 -1.62 0.80 3.7 1.18s  4 -7.832586676244 -3.56 -1.89 0.80 1.3 347ms  5 -7.832608500916 -4.66 -2.38 0.80 1.0 658ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 116s / 63.9% 5.38GiB / 64.1%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 61.6s 83.4% 61.6s 2.96GiB 85.6% 2.96GiB  save_scfres 5 18.4s 24.9% 3.69s 891MiB 25.2% 178MiB  LOBPCG 15 11.8s 16.0% 790ms 512MiB 14.5% 34.1MiB  DftHamiltonian multiplication 61 2.50s 3.4% 41.1ms 58.2MiB 1.6% 0.95MiB  local 525 920ms 1.2% 1.75ms 2.64MiB 0.1% 5.16KiB  nonlocal 61 666ms 0.9% 10.9ms 34.4MiB 1.0% 578KiB  Update residuals 61 505ms 0.7% 8.27ms 9.44MiB 0.3% 158KiB  preconditioning 61 244ms 0.3% 4.01ms 21.0MiB 0.6% 352KiB  ortho! X vs Y 77 74.3ms 0.1% 965μs 6.59MiB 0.2% 87.7KiB  ortho! 161 32.8ms 0.0% 203μs 3.29MiB 0.1% 20.9KiB  rayleigh_ritz 46 15.8ms 0.0% 343μs 1.82MiB 0.1% 40.4KiB  ortho! 15 4.34ms 0.0% 290μs 278KiB 0.0% 18.5KiB  energy_hamiltonian 6 8.03s 10.9% 1.34s 337MiB 9.5% 56.2MiB  ene_ops 6 6.00s 8.1% 1.00s 303MiB 8.6% 50.4MiB  ene_ops: xc 6 1.70s 2.3% 283ms 50.2MiB 1.4% 8.36MiB  ene_ops: hartree 6 223ms 0.3% 37.1ms 7.33MiB 0.2% 1.22MiB  ene_ops: kinetic 6 98.1ms 0.1% 16.3ms 503KiB 0.0% 83.8KiB  ene_ops: local 6 11.3ms 0.0% 1.88ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.34ms 0.0% 223μs 127KiB 0.0% 21.2KiB  energy 5 1.26s 1.7% 252ms 28.4MiB 0.8% 5.67MiB  ene_ops: nonlocal 5 198ms 0.3% 39.5ms 3.07MiB 0.1% 630KiB  ene_ops: kinetic 5 64.6ms 0.1% 12.9ms 96.0KiB 0.0% 19.2KiB  ene_ops: xc 5 44.7ms 0.1% 8.94ms 5.39MiB 0.2% 1.08MiB  ene_ops: hartree 5 22.4ms 0.0% 4.47ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 9.40ms 0.0% 1.88ms 1.07MiB 0.0% 219KiB  compute_density 5 1.16s 1.6% 232ms 22.1MiB 0.6% 4.41MiB  symmetrize_ρ 5 461ms 0.6% 92.2ms 7.72MiB 0.2% 1.54MiB  KerkerDosMixing 5 1.02s 1.4% 204ms 61.5MiB 1.7% 12.3MiB  KerkerMixing 5 776ms 1.0% 155ms 54.3MiB 1.5% 10.9MiB  enforce_real! 5 8.02ms 0.0% 1.60ms 2.19KiB 0.0% 448B  Anderson acceleration 4 799ms 1.1% 200ms 19.7MiB 0.6% 4.92MiB  ortho_qr 3 1.27ms 0.0% 424μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.41s 10.0% 7.41s 315MiB 8.9% 315MiB  Instantiation AtomicNonlocal 1 1.79s 2.4% 1.79s 113MiB 3.2% 113MiB  Instantiation AtomicLocal 1 981ms 1.3% 981ms 27.4MiB 0.8% 27.4MiB  enforce_real! 1 1.51ms 0.0% 1.51ms 432B 0.0% 432B  Instantiation Xc 1 908ms 1.2% 908ms 48.3MiB 1.4% 48.3MiB  Instantiation Ewald 1 811ms 1.1% 811ms 28.1MiB 0.8% 28.1MiB  precomp: Ewald 1 630ms 0.9% 630ms 21.0MiB 0.6% 21.0MiB  Instantiation PspCorrection 1 537ms 0.7% 537ms 28.7MiB 0.8% 28.7MiB  Instantiation Hartree 1 318ms 0.4% 318ms 9.52MiB 0.3% 9.52MiB  enforce_real! 1 1.44ms 0.0% 1.44ms 448B 0.0% 448B  Instantiation Kinetic 1 166ms 0.2% 166ms 2.82MiB 0.1% 2.82MiB  build_kpoints 1 3.33ms 0.0% 3.33ms 1.16MiB 0.0% 1.16MiB  Instantiation Entropy 1 35.0μs 0.0% 35.0μs 208B 0.0% 208B  _check_kpoint_reduction 1 25.3μs 0.0% 25.3μs 16.0B 0.0% 16.0B save_scfres 2 4.11s 5.6% 2.05s 167MiB 4.7% 83.4MiB symmetry_operations 1 772ms 1.0% 772ms 26.0MiB 0.7% 26.0MiB  _check_symmetries 1 317μs 0.0% 317μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.47ms 0.0% 1.47ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 182125.9 ms ✓ AiidaDFTK 32 dependencies successfully precompiled in 584 seconds. 188 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.29 │ Commit 7d6ae45e5a* (2025-11-03 18:48 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.29 │ 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 -7.825333027878 -0.64 0.80 8.3 30.4s │ 2 -7.830765035059 -2.27 -1.09 0.80 1.0 28.6s │ 3 -7.832310504206 -2.81 -1.62 0.80 3.7 1.18s │ 4 -7.832586676244 -3.56 -1.89 0.80 1.3 347ms │ 5 -7.832608500916 -4.66 -2.38 0.80 1.0 658ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 116s / 63.9% 5.38GiB / 64.1% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 61.6s 83.4% 61.6s 2.96GiB 85.6% 2.96GiB │ save_scfres 5 18.4s 24.9% 3.69s 891MiB 25.2% 178MiB │ LOBPCG 15 11.8s 16.0% 790ms 512MiB 14.5% 34.1MiB │ DftHamiltonian multiplication 61 2.50s 3.4% 41.1ms 58.2MiB 1.6% 0.95MiB │ local 525 920ms 1.2% 1.75ms 2.64MiB 0.1% 5.16KiB │ nonlocal 61 666ms 0.9% 10.9ms 34.4MiB 1.0% 578KiB │ Update residuals 61 505ms 0.7% 8.27ms 9.44MiB 0.3% 158KiB │ preconditioning 61 244ms 0.3% 4.01ms 21.0MiB 0.6% 352KiB │ ortho! X vs Y 77 74.3ms 0.1% 965μs 6.59MiB 0.2% 87.7KiB │ ortho! 161 32.8ms 0.0% 203μs 3.29MiB 0.1% 20.9KiB │ rayleigh_ritz 46 15.8ms 0.0% 343μs 1.82MiB 0.1% 40.4KiB │ ortho! 15 4.34ms 0.0% 290μs 278KiB 0.0% 18.5KiB │ energy_hamiltonian 6 8.03s 10.9% 1.34s 337MiB 9.5% 56.2MiB │ ene_ops 6 6.00s 8.1% 1.00s 303MiB 8.6% 50.4MiB │ ene_ops: xc 6 1.70s 2.3% 283ms 50.2MiB 1.4% 8.36MiB │ ene_ops: hartree 6 223ms 0.3% 37.1ms 7.33MiB 0.2% 1.22MiB │ ene_ops: kinetic 6 98.1ms 0.1% 16.3ms 503KiB 0.0% 83.8KiB │ ene_ops: local 6 11.3ms 0.0% 1.88ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.34ms 0.0% 223μs 127KiB 0.0% 21.2KiB │ energy 5 1.26s 1.7% 252ms 28.4MiB 0.8% 5.67MiB │ ene_ops: nonlocal 5 198ms 0.3% 39.5ms 3.07MiB 0.1% 630KiB │ ene_ops: kinetic 5 64.6ms 0.1% 12.9ms 96.0KiB 0.0% 19.2KiB │ ene_ops: xc 5 44.7ms 0.1% 8.94ms 5.39MiB 0.2% 1.08MiB │ ene_ops: hartree 5 22.4ms 0.0% 4.47ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 9.40ms 0.0% 1.88ms 1.07MiB 0.0% 219KiB │ compute_density 5 1.16s 1.6% 232ms 22.1MiB 0.6% 4.41MiB │ symmetrize_ρ 5 461ms 0.6% 92.2ms 7.72MiB 0.2% 1.54MiB │ KerkerDosMixing 5 1.02s 1.4% 204ms 61.5MiB 1.7% 12.3MiB │ KerkerMixing 5 776ms 1.0% 155ms 54.3MiB 1.5% 10.9MiB │ enforce_real! 5 8.02ms 0.0% 1.60ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 799ms 1.1% 200ms 19.7MiB 0.6% 4.92MiB │ ortho_qr 3 1.27ms 0.0% 424μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.41s 10.0% 7.41s 315MiB 8.9% 315MiB │ Instantiation AtomicNonlocal 1 1.79s 2.4% 1.79s 113MiB 3.2% 113MiB │ Instantiation AtomicLocal 1 981ms 1.3% 981ms 27.4MiB 0.8% 27.4MiB │ enforce_real! 1 1.51ms 0.0% 1.51ms 432B 0.0% 432B │ Instantiation Xc 1 908ms 1.2% 908ms 48.3MiB 1.4% 48.3MiB │ Instantiation Ewald 1 811ms 1.1% 811ms 28.1MiB 0.8% 28.1MiB │ precomp: Ewald 1 630ms 0.9% 630ms 21.0MiB 0.6% 21.0MiB │ Instantiation PspCorrection 1 537ms 0.7% 537ms 28.7MiB 0.8% 28.7MiB │ Instantiation Hartree 1 318ms 0.4% 318ms 9.52MiB 0.3% 9.52MiB │ enforce_real! 1 1.44ms 0.0% 1.44ms 448B 0.0% 448B │ Instantiation Kinetic 1 166ms 0.2% 166ms 2.82MiB 0.1% 2.82MiB │ build_kpoints 1 3.33ms 0.0% 3.33ms 1.16MiB 0.0% 1.16MiB │ Instantiation Entropy 1 35.0μs 0.0% 35.0μs 208B 0.0% 208B │ _check_kpoint_reduction 1 25.3μs 0.0% 25.3μs 16.0B 0.0% 16.0B │ save_scfres 2 4.11s 5.6% 2.05s 167MiB 4.7% 83.4MiB │ symmetry_operations 1 772ms 1.0% 772ms 26.0MiB 0.7% 26.0MiB │ _check_symmetries 1 317μs 0.0% 317μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.47ms 0.0% 1.47ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 593.02s ################################################################################ # Loading # Loading AiidaDFTK... Loading completed after 46.79s PkgEval succeeded after 679.25s