Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.1299 (6d6224db99*) started at 2025-11-27T21:11:50.701 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 9.06s ################################################################################ # 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 v1.19.0 [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 v0.7.19 [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 v0.7.12 [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 v7.5.1 [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 v1.13.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [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 v1.0.1 [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 [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 v5.0.9+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 v2.6.0+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 v1.13.0 [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 v8.17.0+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 15.88s ################################################################################ # 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... 1815.9 ms ✓ spglib_jll 1314.5 ms ✓ Libxc_jll 2393.6 ms ✓ CrystallographyCore 1656.1 ms ✓ CUDA_Driver_jll 12308.5 ms ✓ Brillouin 6625.4 ms ✓ AtomsCalculators 3573.5 ms ✓ Polynomials → PolynomialsChainRulesCoreExt 3140.8 ms ✓ ComponentArrays 6951.3 ms ✓ PseudoPotentialData 1253.4 ms ✓ PseudoPotentialIO 11524.0 ms ✓ MPI 3645.5 ms ✓ Polynomials → PolynomialsFFTWExt 6405.2 ms ✓ Optim 3557.8 ms ✓ Spglib 7047.5 ms ✓ CUDA_Runtime_jll 2793.6 ms ✓ DftFunctionals 9661.7 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 2369.7 ms ✓ Brillouin → BrillouinSpglibExt 6623.9 ms ✓ Libxc_GPU_jll 7372.8 ms ✓ Libxc 194695.5 ms ✓ DFTK 39515.7 ms ✓ DFTK → DFTKJLD2Ext 36392.5 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.1299 Commit 6d6224db99* (2025-11-25 09:29 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 0.7.19 Julia Version 1.14.0-DEV.1299 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 -7.825235907302 -0.64 0.80 8.3 29.8s  2 -7.830768219325 -2.26 -1.09 0.80 1.0 28.8s  3 -7.832313058032 -2.81 -1.62 0.80 4.0 1.22s  4 -7.832584430478 -3.57 -1.87 0.80 1.3 584ms  5 -7.832608599995 -4.62 -2.39 0.80 1.0 1.19s ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 113s / 64.4% 5.42GiB / 64.8%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 62.0s 85.0% 62.0s 3.03GiB 86.4% 3.03GiB  save_scfres 5 18.4s 25.2% 3.68s 882MiB 24.5% 176MiB  LOBPCG 15 11.6s 15.9% 772ms 524MiB 14.6% 34.9MiB  DftHamiltonian multiplication 62 2.34s 3.2% 37.8ms 58.5MiB 1.6% 966KiB  local 529 910ms 1.2% 1.72ms 2.79MiB 0.1% 5.40KiB  nonlocal 62 637ms 0.9% 10.3ms 34.6MiB 1.0% 571KiB  Update residuals 62 501ms 0.7% 8.08ms 9.35MiB 0.3% 154KiB  preconditioning 62 263ms 0.4% 4.24ms 21.6MiB 0.6% 356KiB  ortho! X vs Y 79 79.0ms 0.1% 1.00ms 6.88MiB 0.2% 89.2KiB  ortho! 167 38.1ms 0.1% 228μs 3.49MiB 0.1% 21.4KiB  rayleigh_ritz 47 15.3ms 0.0% 326μs 1.84MiB 0.1% 40.1KiB  ortho! 15 9.46ms 0.0% 631μs 284KiB 0.0% 19.0KiB  energy_hamiltonian 6 7.90s 10.8% 1.32s 339MiB 9.4% 56.5MiB  ene_ops 6 5.98s 8.2% 996ms 305MiB 8.5% 50.9MiB  ene_ops: xc 6 1.68s 2.3% 279ms 51.0MiB 1.4% 8.51MiB  ene_ops: hartree 6 211ms 0.3% 35.2ms 7.36MiB 0.2% 1.23MiB  ene_ops: kinetic 6 96.9ms 0.1% 16.2ms 507KiB 0.0% 84.4KiB  ene_ops: local 6 12.6ms 0.0% 2.10ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.44ms 0.0% 239μs 127KiB 0.0% 21.2KiB  compute_density 5 1.69s 2.3% 339ms 41.6MiB 1.2% 8.31MiB  symmetrize_ρ 5 1.33s 1.8% 266ms 8.14MiB 0.2% 1.63MiB  energy 5 1.19s 1.6% 238ms 28.7MiB 0.8% 5.74MiB  ene_ops: nonlocal 5 199ms 0.3% 39.7ms 3.08MiB 0.1% 631KiB  ene_ops: kinetic 5 57.5ms 0.1% 11.5ms 96.0KiB 0.0% 19.2KiB  ene_ops: xc 5 47.2ms 0.1% 9.45ms 5.39MiB 0.1% 1.08MiB  ene_ops: hartree 5 26.2ms 0.0% 5.25ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 10.2ms 0.0% 2.04ms 1.07MiB 0.0% 219KiB  KerkerDosMixing 5 978ms 1.3% 196ms 61.8MiB 1.7% 12.4MiB  KerkerMixing 5 739ms 1.0% 148ms 54.5MiB 1.5% 10.9MiB  enforce_real! 5 8.01ms 0.0% 1.60ms 2.19KiB 0.0% 448B  Anderson acceleration 4 811ms 1.1% 203ms 19.8MiB 0.6% 4.95MiB  ortho_qr 3 1.15ms 0.0% 382μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.03s 9.6% 7.03s 305MiB 8.5% 305MiB  Instantiation AtomicNonlocal 1 1.63s 2.2% 1.63s 114MiB 3.2% 114MiB  Instantiation Xc 1 946ms 1.3% 946ms 49.8MiB 1.4% 49.8MiB  Instantiation AtomicLocal 1 924ms 1.3% 924ms 28.2MiB 0.8% 28.2MiB  enforce_real! 1 1.53ms 0.0% 1.53ms 432B 0.0% 432B  Instantiation Ewald 1 889ms 1.2% 889ms 28.5MiB 0.8% 28.5MiB  precomp: Ewald 1 708ms 1.0% 708ms 21.3MiB 0.6% 21.3MiB  Instantiation PspCorrection 1 336ms 0.5% 336ms 13.3MiB 0.4% 13.3MiB  Instantiation Hartree 1 325ms 0.4% 325ms 9.95MiB 0.3% 9.95MiB  enforce_real! 1 1.57ms 0.0% 1.57ms 448B 0.0% 448B  Instantiation Kinetic 1 155ms 0.2% 155ms 2.92MiB 0.1% 2.92MiB  build_kpoints 1 3.65ms 0.0% 3.65ms 1.16MiB 0.0% 1.16MiB  _check_kpoint_reduction 1 26.0μs 0.0% 26.0μs 16.0B 0.0% 16.0B  Instantiation Entropy 1 23.7μs 0.0% 23.7μs 208B 0.0% 208B save_scfres 2 3.22s 4.4% 1.61s 158MiB 4.4% 79.2MiB symmetry_operations 1 722ms 1.0% 722ms 26.7MiB 0.7% 26.7MiB  _check_symmetries 1 313μs 0.0% 313μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.63ms 0.0% 1.63ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 176422.7 ms ✓ AiidaDFTK 24 dependencies successfully precompiled in 551 seconds. 193 already precompiled. 1 dependency had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.14.0-DEV.1299 │ Commit 6d6224db99* (2025-11-25 09:29 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 0.7.19 │ Julia Version 1.14.0-DEV.1299 │ 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 -7.825235907302 -0.64 0.80 8.3 29.8s │ 2 -7.830768219325 -2.26 -1.09 0.80 1.0 28.8s │ 3 -7.832313058032 -2.81 -1.62 0.80 4.0 1.22s │ 4 -7.832584430478 -3.57 -1.87 0.80 1.3 584ms │ 5 -7.832608599995 -4.62 -2.39 0.80 1.0 1.19s │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 113s / 64.4% 5.42GiB / 64.8% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 62.0s 85.0% 62.0s 3.03GiB 86.4% 3.03GiB │ save_scfres 5 18.4s 25.2% 3.68s 882MiB 24.5% 176MiB │ LOBPCG 15 11.6s 15.9% 772ms 524MiB 14.6% 34.9MiB │ DftHamiltonian multiplication 62 2.34s 3.2% 37.8ms 58.5MiB 1.6% 966KiB │ local 529 910ms 1.2% 1.72ms 2.79MiB 0.1% 5.40KiB │ nonlocal 62 637ms 0.9% 10.3ms 34.6MiB 1.0% 571KiB │ Update residuals 62 501ms 0.7% 8.08ms 9.35MiB 0.3% 154KiB │ preconditioning 62 263ms 0.4% 4.24ms 21.6MiB 0.6% 356KiB │ ortho! X vs Y 79 79.0ms 0.1% 1.00ms 6.88MiB 0.2% 89.2KiB │ ortho! 167 38.1ms 0.1% 228μs 3.49MiB 0.1% 21.4KiB │ rayleigh_ritz 47 15.3ms 0.0% 326μs 1.84MiB 0.1% 40.1KiB │ ortho! 15 9.46ms 0.0% 631μs 284KiB 0.0% 19.0KiB │ energy_hamiltonian 6 7.90s 10.8% 1.32s 339MiB 9.4% 56.5MiB │ ene_ops 6 5.98s 8.2% 996ms 305MiB 8.5% 50.9MiB │ ene_ops: xc 6 1.68s 2.3% 279ms 51.0MiB 1.4% 8.51MiB │ ene_ops: hartree 6 211ms 0.3% 35.2ms 7.36MiB 0.2% 1.23MiB │ ene_ops: kinetic 6 96.9ms 0.1% 16.2ms 507KiB 0.0% 84.4KiB │ ene_ops: local 6 12.6ms 0.0% 2.10ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.44ms 0.0% 239μs 127KiB 0.0% 21.2KiB │ compute_density 5 1.69s 2.3% 339ms 41.6MiB 1.2% 8.31MiB │ symmetrize_ρ 5 1.33s 1.8% 266ms 8.14MiB 0.2% 1.63MiB │ energy 5 1.19s 1.6% 238ms 28.7MiB 0.8% 5.74MiB │ ene_ops: nonlocal 5 199ms 0.3% 39.7ms 3.08MiB 0.1% 631KiB │ ene_ops: kinetic 5 57.5ms 0.1% 11.5ms 96.0KiB 0.0% 19.2KiB │ ene_ops: xc 5 47.2ms 0.1% 9.45ms 5.39MiB 0.1% 1.08MiB │ ene_ops: hartree 5 26.2ms 0.0% 5.25ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 10.2ms 0.0% 2.04ms 1.07MiB 0.0% 219KiB │ KerkerDosMixing 5 978ms 1.3% 196ms 61.8MiB 1.7% 12.4MiB │ KerkerMixing 5 739ms 1.0% 148ms 54.5MiB 1.5% 10.9MiB │ enforce_real! 5 8.01ms 0.0% 1.60ms 2.19KiB 0.0% 448B │ Anderson acceleration 4 811ms 1.1% 203ms 19.8MiB 0.6% 4.95MiB │ ortho_qr 3 1.15ms 0.0% 382μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.03s 9.6% 7.03s 305MiB 8.5% 305MiB │ Instantiation AtomicNonlocal 1 1.63s 2.2% 1.63s 114MiB 3.2% 114MiB │ Instantiation Xc 1 946ms 1.3% 946ms 49.8MiB 1.4% 49.8MiB │ Instantiation AtomicLocal 1 924ms 1.3% 924ms 28.2MiB 0.8% 28.2MiB │ enforce_real! 1 1.53ms 0.0% 1.53ms 432B 0.0% 432B │ Instantiation Ewald 1 889ms 1.2% 889ms 28.5MiB 0.8% 28.5MiB │ precomp: Ewald 1 708ms 1.0% 708ms 21.3MiB 0.6% 21.3MiB │ Instantiation PspCorrection 1 336ms 0.5% 336ms 13.3MiB 0.4% 13.3MiB │ Instantiation Hartree 1 325ms 0.4% 325ms 9.95MiB 0.3% 9.95MiB │ enforce_real! 1 1.57ms 0.0% 1.57ms 448B 0.0% 448B │ Instantiation Kinetic 1 155ms 0.2% 155ms 2.92MiB 0.1% 2.92MiB │ build_kpoints 1 3.65ms 0.0% 3.65ms 1.16MiB 0.0% 1.16MiB │ _check_kpoint_reduction 1 26.0μs 0.0% 26.0μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 23.7μs 0.0% 23.7μs 208B 0.0% 208B │ save_scfres 2 3.22s 4.4% 1.61s 158MiB 4.4% 79.2MiB │ symmetry_operations 1 722ms 1.0% 722ms 26.7MiB 0.7% 26.7MiB │ _check_symmetries 1 313μs 0.0% 313μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.63ms 0.0% 1.63ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 574.56s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_BqgNse/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.19 [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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v1.11.0 [2f01184e] SparseArrays v1.13.0 [f489334b] StyledStrings v1.13.0 [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 v8.17.0+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/Yzgj2/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/Yzgj2/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/Yzgj2/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.0001350663235194978 └ @ DFTK ~/.julia/packages/DFTK/Yzgj2/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.1299 Commit 6d6224db99* (2025-11-25 09:29 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_BqgNse DFTK Version 0.7.19 Julia Version 1.14.0-DEV.1299 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: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/Yzgj2/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 -115.5041097287 0.21 1.250 1.250 0.80 5.7 92.3s 2 -116.7715248619 0.10 -0.16 1.500 1.500 0.80 2.0 89.1s 3 -117.1167530285 -0.46 -0.58 1.500 1.504 0.80 2.7 3.60s 4 -117.1404490624 -1.63 -0.82 1.500 1.502 0.80 2.0 187ms 5 -117.1538762941 -1.87 -1.18 1.500 1.500 0.80 2.0 108ms 6 -117.1559728017 -2.68 -1.41 1.500 1.503 0.80 1.7 140ms 7 -117.1560971807 -3.91 -1.99 1.500 1.501 0.80 1.0 130ms 8 -117.1561416332 -4.35 -2.61 1.500 1.501 0.80 1.0 120ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 229s / 86.9% 3.17GiB / 87.2% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 186s 93.7% 186s 2.64GiB 95.7% 2.64GiB save_scfres 8 64.4s 32.4% 8.05s 675MiB 23.9% 84.3MiB energy_hamiltonian 9 33.8s 17.0% 3.76s 484MiB 17.1% 53.8MiB ene_ops 9 28.9s 14.5% 3.21s 455MiB 16.1% 50.5MiB ene_ops: xc 9 8.84s 4.4% 982ms 199MiB 7.1% 22.2MiB ene_ops: hartree 9 573ms 0.3% 63.7ms 3.39MiB 0.1% 385KiB ene_ops: kinetic 9 248ms 0.1% 27.6ms 617KiB 0.0% 68.6KiB ene_ops: nonlocal 9 2.27ms 0.0% 252μs 770KiB 0.0% 85.6KiB ene_ops: local 9 757μs 0.0% 84.1μs 518KiB 0.0% 57.5KiB LOBPCG 48 31.0s 15.6% 646ms 572MiB 20.2% 11.9MiB DftHamiltonian multiplication 156 4.68s 2.4% 30.0ms 59.1MiB 2.1% 388KiB nonlocal 156 1.83s 0.9% 11.7ms 36.1MiB 1.3% 237KiB local 1.77k 668ms 0.3% 378μs 3.00MiB 0.1% 1.74KiB Update residuals 156 1.82s 0.9% 11.7ms 9.44MiB 0.3% 62.0KiB preconditioning 156 774ms 0.4% 4.96ms 21.6MiB 0.8% 142KiB ortho! X vs Y 168 86.9ms 0.0% 517μs 13.8MiB 0.5% 84.1KiB ortho! 357 52.0ms 0.0% 146μs 9.38MiB 0.3% 26.9KiB rayleigh_ritz 108 33.9ms 0.0% 314μs 6.34MiB 0.2% 60.1KiB ortho! 48 7.47ms 0.0% 156μs 1.04MiB 0.0% 22.2KiB energy 8 6.47s 3.3% 809ms 60.0MiB 2.1% 7.50MiB ene_ops: nonlocal 8 1.19s 0.6% 149ms 3.71MiB 0.1% 475KiB ene_ops: xc 8 997ms 0.5% 125ms 38.1MiB 1.3% 4.77MiB ene_ops: kinetic 8 19.3ms 0.0% 2.41ms 163KiB 0.0% 20.4KiB ene_ops: hartree 8 2.20ms 0.0% 275μs 2.13MiB 0.1% 272KiB ene_ops: local 8 625μs 0.0% 78.1μs 460KiB 0.0% 57.5KiB KerkerDosMixing 8 3.57s 1.8% 447ms 48.8MiB 1.7% 6.11MiB KerkerMixing 8 2.42s 1.2% 303ms 45.2MiB 1.6% 5.65MiB enforce_real! 16 2.22ms 0.0% 139μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.44s 1.2% 349ms 21.1MiB 0.7% 3.01MiB compute_density 8 807ms 0.4% 101ms 38.7MiB 1.4% 4.83MiB symmetrize_ρ 8 124ms 0.1% 15.5ms 5.70MiB 0.2% 730KiB ortho_qr 12 2.11ms 0.0% 175μs 670KiB 0.0% 55.8KiB compute_forces 1 8.12s 4.1% 8.12s 87.8MiB 3.1% 87.8MiB forces: local 1 96.5ms 0.0% 96.5ms 646KiB 0.0% 646KiB forces: xc 1 14.2ms 0.0% 14.2ms 5.16MiB 0.2% 5.16MiB forces: nonlocal 1 5.59ms 0.0% 5.59ms 1.59MiB 0.1% 1.59MiB save_scfres 2 4.41s 2.2% 2.20s 29.2MiB 1.0% 14.6MiB PlaneWaveBasis 1 56.9ms 0.0% 56.9ms 3.28MiB 0.1% 3.28MiB Instantiation AtomicLocal 1 13.2ms 0.0% 13.2ms 469KiB 0.0% 469KiB enforce_real! 1 137μs 0.0% 137μs 384B 0.0% 384B Instantiation Xc 1 7.93ms 0.0% 7.93ms 560KiB 0.0% 560KiB enforce_real! 1 171μs 0.0% 171μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.42ms 0.0% 4.42ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 882μs 0.0% 882μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 822μs 0.0% 822μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 255μs 0.0% 255μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 124μs 0.0% 124μs 432B 0.0% 432B build_kpoints 1 218μs 0.0% 218μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 68.2μs 0.0% 68.2μs 43.8KiB 0.0% 43.8KiB Instantiation PspCorrection 1 67.7μs 0.0% 67.7μs 1.50KiB 0.0% 1.50KiB _check_kpoint_reduction 1 26.8μs 0.0% 26.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 6.43μs 0.0% 6.43μs 192B 0.0% 192B symmetry_operations 1 6.75ms 0.0% 6.75ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 153μs 0.0% 153μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 267μs 0.0% 134μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/Yzgj2/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.1299 Commit 6d6224db99* (2025-11-25 09:29 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_BqgNse DFTK Version 0.7.19 Julia Version 1.14.0-DEV.1299 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/Yzgj2/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 -7.825334364262 -0.64 0.80 8.3 5.41s 2 -7.830782389868 -2.26 -1.09 0.80 1.0 2.15s 3 -7.832312410315 -2.82 -1.62 0.80 3.3 301ms 4 -7.832589079416 -3.56 -1.91 0.80 1.0 309ms 5 -7.832608818224 -4.70 -2.41 0.80 1.0 150ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 94.5s / 95.4% 2.81GiB / 96.2% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 79.3s 87.9% 79.3s 2.53GiB 93.8% 2.53GiB energy 1 24.2s 26.8% 24.2s 798MiB 28.9% 798MiB ene_ops: xc 1 4.32s 4.8% 4.32s 183MiB 6.6% 183MiB ene_ops: nonlocal 1 1.94s 2.2% 1.94s 92.9MiB 3.4% 92.9MiB ene_ops: kinetic 1 1.37s 1.5% 1.37s 47.7MiB 1.7% 47.7MiB ene_ops: hartree 1 753ms 0.8% 753ms 36.5MiB 1.3% 36.5MiB ene_ops: local 1 1.75ms 0.0% 1.75ms 1.49MiB 0.1% 1.49MiB Instantiation AtomicNonlocal 1 5.73s 6.4% 5.73s 221MiB 8.0% 221MiB Instantiation AtomicLocal 1 5.42s 6.0% 5.42s 172MiB 6.2% 172MiB enforce_real! 1 897μs 0.0% 897μs 384B 0.0% 384B Instantiation Ewald 1 4.75s 5.3% 4.75s 165MiB 6.0% 165MiB precomp: Ewald 1 2.94s 3.3% 2.94s 52.0MiB 1.9% 52.0MiB Instantiation Xc 1 3.61s 4.0% 3.61s 163MiB 5.9% 163MiB compute_density 1 3.17s 3.5% 3.17s 106MiB 3.8% 106MiB symmetrize_ρ 1 2.17s 2.4% 2.17s 62.5MiB 2.3% 62.5MiB Instantiation Hartree 1 1.25s 1.4% 1.25s 61.9MiB 2.2% 61.9MiB enforce_real! 1 605μs 0.0% 605μs 432B 0.0% 432B Instantiation Kinetic 1 724ms 0.8% 724ms 27.4MiB 1.0% 27.4MiB Instantiation PspCorrection 1 505ms 0.6% 505ms 14.5MiB 0.5% 14.5MiB build_kpoints 1 3.41ms 0.0% 3.41ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 228μs 0.0% 228μs 8.00KiB 0.0% 8.00KiB _check_kpoint_reduction 1 18.6μs 0.0% 18.6μs 0.00B 0.0% 0.00B self_consistent_field 1 8.47s 9.4% 8.47s 140MiB 5.1% 140MiB energy_hamiltonian 6 5.05s 5.6% 841ms 53.3MiB 1.9% 8.88MiB ene_ops 6 5.04s 5.6% 840ms 48.1MiB 1.7% 8.01MiB ene_ops: xc 6 3.40s 3.8% 567ms 34.6MiB 1.3% 5.77MiB ene_ops: hartree 6 6.11ms 0.0% 1.02ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.05ms 0.0% 175μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 838μs 0.0% 140μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 754μs 0.0% 126μs 58.9KiB 0.0% 9.82KiB energy 5 1.45s 1.6% 290ms 17.5MiB 0.6% 3.51MiB ene_ops: local 5 55.8ms 0.1% 11.2ms 1.07MiB 0.0% 219KiB ene_ops: xc 5 25.0ms 0.0% 5.01ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.26ms 0.0% 1.05ms 5.30MiB 0.2% 1.06MiB ene_ops: nonlocal 5 825μs 0.0% 165μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 764μs 0.0% 153μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.10s 1.2% 219ms 6.35MiB 0.2% 1.27MiB LOBPCG 15 695ms 0.8% 46.3ms 34.9MiB 1.3% 2.33MiB DftHamiltonian multiplication 59 316ms 0.4% 5.36ms 7.29MiB 0.3% 126KiB local 517 305ms 0.3% 590μs 105KiB 0.0% 208B nonlocal 59 4.17ms 0.0% 70.6μs 328KiB 0.0% 5.56KiB ortho! X vs Y 73 238ms 0.3% 3.25ms 6.06MiB 0.2% 85.0KiB ortho! 147 118ms 0.1% 802μs 3.07MiB 0.1% 21.4KiB rayleigh_ritz 44 12.6ms 0.0% 285μs 1.73MiB 0.1% 40.2KiB Update residuals 59 4.45ms 0.0% 75.5μs 3.29MiB 0.1% 57.1KiB preconditioning 59 3.34ms 0.0% 56.6μs 19.1KiB 0.0% 332B ortho! 15 2.86ms 0.0% 191μs 280KiB 0.0% 18.6KiB compute_density 5 102ms 0.1% 20.5ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 78.4ms 0.1% 15.7ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 17.9ms 0.0% 3.57ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 17.2ms 0.0% 3.44ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.53ms 0.0% 505μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.25ms 0.0% 1.06ms 2.67MiB 0.1% 684KiB ortho_qr 3 792μs 0.0% 264μs 443KiB 0.0% 148KiB save_scfres 2 2.13s 2.4% 1.06s 25.0MiB 0.9% 12.5MiB PlaneWaveBasis 1 259ms 0.3% 259ms 6.25MiB 0.2% 6.25MiB Instantiation AtomicLocal 1 5.14ms 0.0% 5.14ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 643μs 0.0% 643μs 384B 0.0% 384B Instantiation Ewald 1 2.23ms 0.0% 2.23ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 2.21ms 0.0% 2.21ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.67ms 0.0% 1.67ms 740KiB 0.0% 740KiB Instantiation Hartree 1 1.09ms 0.0% 1.09ms 218KiB 0.0% 218KiB enforce_real! 1 708μs 0.0% 708μs 432B 0.0% 432B build_kpoints 1 973μs 0.0% 973μs 1.16MiB 0.0% 1.16MiB Instantiation Xc 1 125μs 0.0% 125μs 2.22KiB 0.0% 2.22KiB Instantiation Kinetic 1 63.1μs 0.0% 63.1μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 44.3μs 0.0% 44.3μs 1.09KiB 0.0% 1.09KiB _check_kpoint_reduction 1 18.3μs 0.0% 18.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.56μs 0.0% 2.56μs 0.00B 0.0% 0.00B symmetry_operations 1 16.6ms 0.0% 16.6ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 161μs 0.0% 161μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 275μs 0.0% 275μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 8m40.5s Testing AiidaDFTK tests passed Testing completed after 606.5s PkgEval succeeded after 1265.99s