Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.1589 (2d9a3f8a61*) started at 2026-01-21T14:51:37.751 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 10.79s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [26386dbc] + AiidaDFTK v0.2.1 Updating `~/.julia/environments/v1.14/Manifest.toml` [47edcb42] + ADTypes v1.21.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.43 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.1 [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 v0.2.6 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.31 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.20 [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 v0.7.14 [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 v1.16.0 [6a86dc24] + FiniteDiff v2.29.0 [f6369f11] + ForwardDiff v1.3.1 [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 v1.5.1 [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 v1.0.1 [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 v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.10 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [1986cc42] + Unitful v1.27.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.1.0 [4ee394cb] + CUDA_Driver_jll v13.1.0+2 [76a88914] + CUDA_Runtime_jll v0.20.1+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 v2.7.0+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 v1.13.0 [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 v1.14.0 [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 v8.18.0+0 [e37daf67] + LibGit2_jll v1.9.2+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.12.2 [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 17.34s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling packages... 5574.6 ms ✓ Bravais 3566.8 ms ✓ CrystallographyCore 8528.7 ms ✓ PseudoPotentialData 1312.6 ms ✓ PseudoPotentialIO 7573.9 ms ✓ Libxc_GPU_jll 2509.6 ms ✓ DftFunctionals 8111.0 ms ✓ HDF5 → MPIExt 13579.9 ms ✓ Brillouin 4152.8 ms ✓ Spglib 10612.0 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 7929.7 ms ✓ Libxc 2422.9 ms ✓ Brillouin → BrillouinSpglibExt 212609.0 ms ✓ DFTK 38482.8 ms ✓ DFTK → DFTKJLD2Ext 38119.3 ms ✓ DFTK → DFTKJSON3Ext Julia Version 1.14.0-DEV.1589 Commit 2d9a3f8a61* (2026-01-20 00:14 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 = /tmp/jl_CgvWYb/Project.toml:/home/pkgeval/.julia/environments/v1.14/Project.toml:/opt/julia/share/julia/stdlib/v1.14  DFTK Version 0.7.20 Julia Version 1.14.0-DEV.1589 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   Estimated memory usage (per MPI process):  nonlocal projectors : 193KiB  single ψ : 154KiB  single ρ : 108KiB  peak memory (SCF) : 2.06MiB   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 -7.825323621747 -0.64 0.80 8.0 30.4s  2 -7.830786978905 -2.26 -1.09 0.80 1.0 29.0s  3 -7.832312868411 -2.82 -1.62 0.80 3.3 1.15s  4 -7.832582301190 -3.57 -1.86 0.80 1.0 318ms  5 -7.832608493735 -4.58 -2.38 0.80 1.0 289ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 117s / 63.0% 5.07GiB / 64.9%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 61.5s 83.6% 61.5s 2.84GiB 86.4% 2.84GiB  save_scfres 5 17.9s 24.3% 3.58s 877MiB 26.0% 175MiB  LOBPCG 15 11.8s 16.0% 786ms 459MiB 13.6% 30.6MiB  DftHamiltonian multiplication 58 2.47s 3.4% 42.6ms 53.0MiB 1.6% 935KiB  local 515 929ms 1.3% 1.80ms 2.54MiB 0.1% 5.04KiB  nonlocal 58 718ms 1.0% 12.4ms 31.0MiB 0.9% 547KiB  Update residuals 58 497ms 0.7% 8.57ms 8.88MiB 0.3% 157KiB  preconditioning 58 242ms 0.3% 4.18ms 19.8MiB 0.6% 350KiB  ortho! X vs Y 71 42.7ms 0.1% 601μs 4.30MiB 0.1% 62.0KiB  ortho! 149 13.7ms 0.0% 92.2μs 1.59MiB 0.0% 10.9KiB  rayleigh_ritz 43 15.8ms 0.0% 367μs 1.79MiB 0.1% 42.5KiB  ortho! 15 2.55ms 0.0% 170μs 177KiB 0.0% 11.8KiB  energy_hamiltonian 6 8.22s 11.2% 1.37s 312MiB 9.3% 52.0MiB  ene_ops 6 6.12s 8.3% 1.02s 280MiB 8.3% 46.7MiB  ene_ops: xc 6 1.76s 2.4% 294ms 47.7MiB 1.4% 7.94MiB  ene_ops: hartree 6 222ms 0.3% 37.0ms 7.30MiB 0.2% 1.22MiB  ene_ops: kinetic 6 90.2ms 0.1% 15.0ms 501KiB 0.0% 83.4KiB  ene_ops: local 6 12.9ms 0.0% 2.15ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.32ms 0.0% 220μs 127KiB 0.0% 21.2KiB  energy 5 1.24s 1.7% 248ms 27.5MiB 0.8% 5.50MiB  ene_ops: nonlocal 5 184ms 0.2% 36.8ms 2.92MiB 0.1% 598KiB  ene_ops: kinetic 5 63.6ms 0.1% 12.7ms 96.0KiB 0.0% 19.2KiB  ene_ops: xc 5 47.6ms 0.1% 9.51ms 5.39MiB 0.2% 1.08MiB  ene_ops: hartree 5 25.9ms 0.0% 5.18ms 5.30MiB 0.2% 1.06MiB  ene_ops: local 5 10.4ms 0.0% 2.07ms 1.07MiB 0.0% 219KiB  KerkerDosMixing 5 1.05s 1.4% 210ms 57.4MiB 1.7% 11.5MiB  KerkerMixing 5 814ms 1.1% 163ms 50.5MiB 1.5% 10.1MiB  enforce_real! 5 8.02ms 0.0% 1.60ms 2.19KiB 0.0% 448B  compute_density 5 788ms 1.1% 158ms 38.0MiB 1.1% 7.59MiB  symmetrize_ρ 5 452ms 0.6% 90.4ms 7.62MiB 0.2% 1.52MiB  Anderson acceleration 4 774ms 1.1% 194ms 18.6MiB 0.6% 4.64MiB  ortho_qr 3 1.14ms 0.0% 381μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.48s 10.2% 7.48s 282MiB 8.4% 282MiB  Instantiation AtomicNonlocal 1 1.82s 2.5% 1.82s 105MiB 3.1% 105MiB  Instantiation Xc 1 991ms 1.3% 991ms 44.9MiB 1.3% 44.9MiB  Instantiation AtomicLocal 1 981ms 1.3% 981ms 26.1MiB 0.8% 26.1MiB  enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B  Instantiation Ewald 1 909ms 1.2% 909ms 27.2MiB 0.8% 27.2MiB  precomp: Ewald 1 703ms 1.0% 703ms 20.5MiB 0.6% 20.5MiB  Instantiation Hartree 1 342ms 0.5% 342ms 9.22MiB 0.3% 9.22MiB  enforce_real! 1 1.37ms 0.0% 1.37ms 448B 0.0% 448B  Instantiation PspCorrection 1 326ms 0.4% 326ms 12.4MiB 0.4% 12.4MiB  Instantiation Kinetic 1 165ms 0.2% 165ms 2.73MiB 0.1% 2.73MiB  build_kpoints 1 3.63ms 0.0% 3.63ms 1.16MiB 0.0% 1.16MiB  _check_kpoint_reduction 1 27.4μs 0.0% 27.4μs 16.0B 0.0% 16.0B  Instantiation Entropy 1 21.5μs 0.0% 21.5μs 208B 0.0% 208B save_scfres 2 3.75s 5.1% 1.88s 151MiB 4.5% 75.6MiB symmetry_operations 1 819ms 1.1% 819ms 24.4MiB 0.7% 24.4MiB  _check_symmetries 1 346μs 0.0% 346μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 181031.4 ms ✓ AiidaDFTK 16 dependencies successfully precompiled in 550 seconds. 208 already precompiled. 1 dependency had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.14.0-DEV.1589 │ Commit 2d9a3f8a61* (2026-01-20 00:14 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 = /tmp/jl_CgvWYb/Project.toml:/home/pkgeval/.julia/environments/v1.14/Project.toml:/opt/julia/share/julia/stdlib/v1.14 │ │ DFTK Version 0.7.20 │ Julia Version 1.14.0-DEV.1589 │ 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 │ │ Estimated memory usage (per MPI process): │ nonlocal projectors : 193KiB │ single ψ : 154KiB │ single ρ : 108KiB │ peak memory (SCF) : 2.06MiB │ │ 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 -7.825323621747 -0.64 0.80 8.0 30.4s │ 2 -7.830786978905 -2.26 -1.09 0.80 1.0 29.0s │ 3 -7.832312868411 -2.82 -1.62 0.80 3.3 1.15s │ 4 -7.832582301190 -3.57 -1.86 0.80 1.0 318ms │ 5 -7.832608493735 -4.58 -2.38 0.80 1.0 289ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 117s / 63.0% 5.07GiB / 64.9% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 61.5s 83.6% 61.5s 2.84GiB 86.4% 2.84GiB │ save_scfres 5 17.9s 24.3% 3.58s 877MiB 26.0% 175MiB │ LOBPCG 15 11.8s 16.0% 786ms 459MiB 13.6% 30.6MiB │ DftHamiltonian multiplication 58 2.47s 3.4% 42.6ms 53.0MiB 1.6% 935KiB │ local 515 929ms 1.3% 1.80ms 2.54MiB 0.1% 5.04KiB │ nonlocal 58 718ms 1.0% 12.4ms 31.0MiB 0.9% 547KiB │ Update residuals 58 497ms 0.7% 8.57ms 8.88MiB 0.3% 157KiB │ preconditioning 58 242ms 0.3% 4.18ms 19.8MiB 0.6% 350KiB │ ortho! X vs Y 71 42.7ms 0.1% 601μs 4.30MiB 0.1% 62.0KiB │ ortho! 149 13.7ms 0.0% 92.2μs 1.59MiB 0.0% 10.9KiB │ rayleigh_ritz 43 15.8ms 0.0% 367μs 1.79MiB 0.1% 42.5KiB │ ortho! 15 2.55ms 0.0% 170μs 177KiB 0.0% 11.8KiB │ energy_hamiltonian 6 8.22s 11.2% 1.37s 312MiB 9.3% 52.0MiB │ ene_ops 6 6.12s 8.3% 1.02s 280MiB 8.3% 46.7MiB │ ene_ops: xc 6 1.76s 2.4% 294ms 47.7MiB 1.4% 7.94MiB │ ene_ops: hartree 6 222ms 0.3% 37.0ms 7.30MiB 0.2% 1.22MiB │ ene_ops: kinetic 6 90.2ms 0.1% 15.0ms 501KiB 0.0% 83.4KiB │ ene_ops: local 6 12.9ms 0.0% 2.15ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.32ms 0.0% 220μs 127KiB 0.0% 21.2KiB │ energy 5 1.24s 1.7% 248ms 27.5MiB 0.8% 5.50MiB │ ene_ops: nonlocal 5 184ms 0.2% 36.8ms 2.92MiB 0.1% 598KiB │ ene_ops: kinetic 5 63.6ms 0.1% 12.7ms 96.0KiB 0.0% 19.2KiB │ ene_ops: xc 5 47.6ms 0.1% 9.51ms 5.39MiB 0.2% 1.08MiB │ ene_ops: hartree 5 25.9ms 0.0% 5.18ms 5.30MiB 0.2% 1.06MiB │ ene_ops: local 5 10.4ms 0.0% 2.07ms 1.07MiB 0.0% 219KiB │ KerkerDosMixing 5 1.05s 1.4% 210ms 57.4MiB 1.7% 11.5MiB │ KerkerMixing 5 814ms 1.1% 163ms 50.5MiB 1.5% 10.1MiB │ enforce_real! 5 8.02ms 0.0% 1.60ms 2.19KiB 0.0% 448B │ compute_density 5 788ms 1.1% 158ms 38.0MiB 1.1% 7.59MiB │ symmetrize_ρ 5 452ms 0.6% 90.4ms 7.62MiB 0.2% 1.52MiB │ Anderson acceleration 4 774ms 1.1% 194ms 18.6MiB 0.6% 4.64MiB │ ortho_qr 3 1.14ms 0.0% 381μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.48s 10.2% 7.48s 282MiB 8.4% 282MiB │ Instantiation AtomicNonlocal 1 1.82s 2.5% 1.82s 105MiB 3.1% 105MiB │ Instantiation Xc 1 991ms 1.3% 991ms 44.9MiB 1.3% 44.9MiB │ Instantiation AtomicLocal 1 981ms 1.3% 981ms 26.1MiB 0.8% 26.1MiB │ enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B │ Instantiation Ewald 1 909ms 1.2% 909ms 27.2MiB 0.8% 27.2MiB │ precomp: Ewald 1 703ms 1.0% 703ms 20.5MiB 0.6% 20.5MiB │ Instantiation Hartree 1 342ms 0.5% 342ms 9.22MiB 0.3% 9.22MiB │ enforce_real! 1 1.37ms 0.0% 1.37ms 448B 0.0% 448B │ Instantiation PspCorrection 1 326ms 0.4% 326ms 12.4MiB 0.4% 12.4MiB │ Instantiation Kinetic 1 165ms 0.2% 165ms 2.73MiB 0.1% 2.73MiB │ build_kpoints 1 3.63ms 0.0% 3.63ms 1.16MiB 0.0% 1.16MiB │ _check_kpoint_reduction 1 27.4μs 0.0% 27.4μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 21.5μs 0.0% 21.5μs 208B 0.0% 208B │ save_scfres 2 3.75s 5.1% 1.88s 151MiB 4.5% 75.6MiB │ symmetry_operations 1 819ms 1.1% 819ms 24.4MiB 0.7% 24.4MiB │ _check_symmetries 1 346μs 0.0% 346μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 588.34s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_OH1HTu/Project.toml` [26386dbc] AiidaDFTK v0.2.1 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.20 [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] 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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 v8.18.0+0 [e37daf67] LibGit2_jll v1.9.2+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.12.2 [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/3GoiH/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/3GoiH/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/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.0001350663235194978 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.14.0-DEV.1589 Commit 2d9a3f8a61* (2026-01-20 00:14 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_OH1HTu DFTK Version 0.7.20 Julia Version 1.14.0-DEV.1589 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/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 228KiB single ψ : 152KiB single ρ : 52.7KiB peak memory (SCF) : 1.29MiB 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 -115.5033738274 0.21 1.250 1.250 0.80 5.7 98.2s 2 -116.7716209462 0.10 -0.16 1.500 1.500 0.80 2.0 91.7s 3 -117.1161875778 -0.46 -0.58 1.500 1.504 0.80 2.7 2.85s 4 -117.1406533914 -1.61 -0.82 1.500 1.502 0.80 2.0 167ms 5 -117.1538249892 -1.88 -1.18 1.500 1.500 0.80 2.0 75.9ms 6 -117.1560305864 -2.66 -1.48 1.500 1.503 0.80 1.7 160ms 7 -117.1560936950 -4.20 -1.97 1.500 1.501 0.80 1.0 69.2ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 241s / 86.2% 2.89GiB / 86.7% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 194s 93.5% 194s 2.40GiB 95.7% 2.40GiB save_scfres 7 65.6s 31.6% 9.37s 672MiB 26.1% 95.9MiB energy_hamiltonian 8 33.1s 16.0% 4.14s 437MiB 17.0% 54.6MiB ene_ops 8 27.7s 13.3% 3.46s 409MiB 15.9% 51.2MiB ene_ops: xc 8 8.66s 4.2% 1.08s 176MiB 6.8% 22.0MiB ene_ops: hartree 8 622ms 0.3% 77.8ms 3.06MiB 0.1% 392KiB ene_ops: kinetic 8 251ms 0.1% 31.4ms 592KiB 0.0% 74.0KiB ene_ops: nonlocal 8 1.95ms 0.0% 244μs 673KiB 0.0% 84.1KiB ene_ops: local 8 599μs 0.0% 74.8μs 460KiB 0.0% 57.5KiB LOBPCG 42 31.6s 15.2% 752ms 468MiB 18.2% 11.1MiB DftHamiltonian multiplication 144 5.00s 2.4% 34.7ms 53.4MiB 2.1% 380KiB nonlocal 144 1.92s 0.9% 13.3ms 32.3MiB 1.3% 230KiB local 1.61k 676ms 0.3% 420μs 2.74MiB 0.1% 1.74KiB Update residuals 144 1.93s 0.9% 13.4ms 8.80MiB 0.3% 62.6KiB preconditioning 144 877ms 0.4% 6.09ms 19.9MiB 0.8% 141KiB ortho! X vs Y 162 113ms 0.1% 695μs 8.33MiB 0.3% 52.6KiB ortho! 345 17.9ms 0.0% 51.8μs 5.08MiB 0.2% 15.1KiB rayleigh_ritz 102 33.5ms 0.0% 328μs 6.00MiB 0.2% 60.2KiB ortho! 42 3.13ms 0.0% 74.5μs 620KiB 0.0% 14.8KiB energy 7 5.55s 2.7% 793ms 53.4MiB 2.1% 7.63MiB ene_ops: nonlocal 7 1.21s 0.6% 173ms 3.44MiB 0.1% 504KiB ene_ops: xc 7 51.8ms 0.0% 7.40ms 33.4MiB 1.3% 4.77MiB ene_ops: kinetic 7 20.9ms 0.0% 2.99ms 143KiB 0.0% 20.5KiB ene_ops: hartree 7 1.81ms 0.0% 258μs 1.86MiB 0.1% 272KiB ene_ops: local 7 497μs 0.0% 70.9μs 403KiB 0.0% 57.5KiB KerkerDosMixing 7 3.94s 1.9% 563ms 44.3MiB 1.7% 6.32MiB KerkerMixing 7 2.69s 1.3% 384ms 40.9MiB 1.6% 5.84MiB enforce_real! 14 1.56ms 0.0% 112μs 5.91KiB 0.0% 432B Anderson acceleration 6 2.65s 1.3% 441ms 18.7MiB 0.7% 3.12MiB compute_density 7 1.05s 0.5% 151ms 34.8MiB 1.4% 4.97MiB symmetrize_ρ 7 119ms 0.1% 17.0ms 5.05MiB 0.2% 738KiB ortho_qr 12 2.27ms 0.0% 190μs 670KiB 0.0% 55.8KiB compute_forces 1 8.93s 4.3% 8.93s 80.7MiB 3.1% 80.7MiB forces: local 1 120ms 0.1% 120ms 632KiB 0.0% 632KiB forces: xc 1 14.0ms 0.0% 14.0ms 5.16MiB 0.2% 5.16MiB forces: nonlocal 1 5.32ms 0.0% 5.32ms 1.53MiB 0.1% 1.53MiB save_scfres 2 4.50s 2.2% 2.25s 27.2MiB 1.1% 13.6MiB PlaneWaveBasis 1 57.8ms 0.0% 57.8ms 3.22MiB 0.1% 3.22MiB Instantiation AtomicLocal 1 13.3ms 0.0% 13.3ms 469KiB 0.0% 469KiB enforce_real! 1 121μs 0.0% 121μs 384B 0.0% 384B Instantiation Xc 1 8.04ms 0.0% 8.04ms 559KiB 0.0% 559KiB enforce_real! 1 143μs 0.0% 143μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.55ms 0.0% 4.55ms 0.95MiB 0.0% 0.95MiB Instantiation Ewald 1 894μs 0.0% 894μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 831μs 0.0% 831μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 243μs 0.0% 243μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 113μs 0.0% 113μs 432B 0.0% 432B build_kpoints 1 213μs 0.0% 213μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 87.1μs 0.0% 87.1μs 43.9KiB 0.0% 43.9KiB Instantiation PspCorrection 1 80.5μs 0.0% 80.5μs 1.50KiB 0.0% 1.50KiB _check_kpoint_reduction 1 27.6μs 0.0% 27.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 12.5μs 0.0% 12.5μs 192B 0.0% 192B symmetry_operations 1 6.93ms 0.0% 6.93ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 183μs 0.0% 183μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 232μs 0.0% 116μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626308 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.14.0-DEV.1589 Commit 2d9a3f8a61* (2026-01-20 00:14 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_OH1HTu DFTK Version 0.7.20 Julia Version 1.14.0-DEV.1589 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/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 193KiB single ψ : 154KiB single ρ : 108KiB peak memory (SCF) : 2.06MiB 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 -7.825327639886 -0.64 0.80 8.3 6.13s 2 -7.830795505997 -2.26 -1.09 0.80 1.0 2.51s 3 -7.832310550257 -2.82 -1.62 0.80 3.3 133ms 4 -7.832580745279 -3.57 -1.85 0.80 1.3 297ms 5 -7.832608696078 -4.55 -2.41 0.80 1.0 121ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 109s / 95.9% 2.60GiB / 96.2% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 92.6s 88.6% 92.6s 2.34GiB 93.5% 2.34GiB energy 1 30.2s 28.9% 30.2s 735MiB 28.7% 735MiB ene_ops: xc 1 5.50s 5.3% 5.50s 170MiB 6.6% 170MiB ene_ops: nonlocal 1 2.42s 2.3% 2.42s 85.9MiB 3.4% 85.9MiB ene_ops: kinetic 1 1.63s 1.6% 1.63s 44.0MiB 1.7% 44.0MiB ene_ops: hartree 1 894ms 0.9% 894ms 34.6MiB 1.4% 34.6MiB ene_ops: local 1 1.45ms 0.0% 1.45ms 1.49MiB 0.1% 1.49MiB Instantiation AtomicNonlocal 1 6.21s 5.9% 6.21s 206MiB 8.1% 206MiB Instantiation AtomicLocal 1 6.03s 5.8% 6.03s 159MiB 6.2% 159MiB enforce_real! 1 867μs 0.0% 867μs 384B 0.0% 384B Instantiation Ewald 1 5.45s 5.2% 5.45s 153MiB 6.0% 153MiB precomp: Ewald 1 3.29s 3.2% 3.29s 48.5MiB 1.9% 48.5MiB Instantiation Xc 1 3.87s 3.7% 3.87s 149MiB 5.8% 149MiB compute_density 1 3.80s 3.6% 3.80s 98.8MiB 3.9% 98.8MiB symmetrize_ρ 1 2.56s 2.5% 2.56s 58.6MiB 2.3% 58.6MiB Instantiation Hartree 1 1.34s 1.3% 1.34s 57.2MiB 2.2% 57.2MiB enforce_real! 1 533μs 0.0% 533μs 432B 0.0% 432B Instantiation Kinetic 1 1.00s 1.0% 1.00s 25.9MiB 1.0% 25.9MiB Instantiation PspCorrection 1 556ms 0.5% 556ms 13.5MiB 0.5% 13.5MiB build_kpoints 1 3.45ms 0.0% 3.45ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 174μs 0.0% 174μs 8.22KiB 0.0% 8.22KiB _check_kpoint_reduction 1 16.8μs 0.0% 16.8μs 0.00B 0.0% 0.00B self_consistent_field 1 9.22s 8.8% 9.22s 135MiB 5.3% 135MiB energy_hamiltonian 6 5.98s 5.7% 997ms 52.5MiB 2.1% 8.74MiB ene_ops 6 5.98s 5.7% 996ms 47.2MiB 1.8% 7.87MiB ene_ops: xc 6 4.22s 4.0% 704ms 34.2MiB 1.3% 5.70MiB ene_ops: hartree 6 7.32ms 0.0% 1.22ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.26ms 0.0% 209μs 1.28MiB 0.1% 219KiB ene_ops: nonlocal 6 913μs 0.0% 152μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 714μs 0.0% 119μs 58.9KiB 0.0% 9.82KiB energy 5 1.69s 1.6% 338ms 17.1MiB 0.7% 3.43MiB ene_ops: xc 5 26.3ms 0.0% 5.26ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.88ms 0.0% 1.18ms 5.30MiB 0.2% 1.06MiB ene_ops: nonlocal 5 867μs 0.0% 173μs 125KiB 0.0% 24.9KiB ene_ops: local 5 848μs 0.0% 170μs 1.07MiB 0.0% 219KiB ene_ops: kinetic 5 720μs 0.0% 144μs 50.7KiB 0.0% 10.1KiB save_scfres 5 914ms 0.9% 183ms 6.39MiB 0.2% 1.28MiB LOBPCG 15 467ms 0.4% 31.2ms 31.3MiB 1.2% 2.09MiB DftHamiltonian multiplication 60 404ms 0.4% 6.73ms 7.40MiB 0.3% 126KiB local 520 319ms 0.3% 614μs 106KiB 0.0% 208B nonlocal 60 5.31ms 0.0% 88.5μs 331KiB 0.0% 5.51KiB ortho! X vs Y 75 19.1ms 0.0% 255μs 4.17MiB 0.2% 57.0KiB ortho! 159 8.91ms 0.0% 56.0μs 1.46MiB 0.1% 9.43KiB rayleigh_ritz 45 13.6ms 0.0% 302μs 1.74MiB 0.1% 39.5KiB Update residuals 60 5.30ms 0.0% 88.3μs 3.31MiB 0.1% 56.5KiB preconditioning 60 3.40ms 0.0% 56.7μs 19.3KiB 0.0% 330B ortho! 15 1.78ms 0.0% 119μs 169KiB 0.0% 11.2KiB compute_density 5 107ms 0.1% 21.5ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 85.1ms 0.1% 17.0ms 5.83MiB 0.2% 1.17MiB Anderson acceleration 4 22.9ms 0.0% 5.73ms 2.65MiB 0.1% 678KiB KerkerDosMixing 5 19.9ms 0.0% 3.99ms 9.42MiB 0.4% 1.88MiB KerkerMixing 5 19.2ms 0.0% 3.84ms 8.99MiB 0.4% 1.80MiB enforce_real! 5 2.20ms 0.0% 440μs 2.11KiB 0.0% 432B ortho_qr 3 1.03ms 0.0% 344μs 443KiB 0.0% 148KiB save_scfres 2 2.38s 2.3% 1.19s 23.6MiB 0.9% 11.8MiB PlaneWaveBasis 1 269ms 0.3% 269ms 6.20MiB 0.2% 6.20MiB Instantiation AtomicLocal 1 4.91ms 0.0% 4.91ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 490μs 0.0% 490μs 384B 0.0% 384B Instantiation Ewald 1 1.89ms 0.0% 1.89ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.87ms 0.0% 1.87ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.44ms 0.0% 1.44ms 689KiB 0.0% 689KiB build_kpoints 1 1.24ms 0.0% 1.24ms 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 781μs 0.0% 781μs 218KiB 0.0% 218KiB enforce_real! 1 437μs 0.0% 437μs 432B 0.0% 432B Instantiation Xc 1 136μs 0.0% 136μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 74.6μs 0.0% 74.6μs 1.09KiB 0.0% 1.09KiB Instantiation Kinetic 1 67.0μs 0.0% 67.0μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 16.9μs 0.0% 16.9μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.30μs 0.0% 2.30μs 0.00B 0.0% 0.00B symmetry_operations 1 14.5ms 0.0% 14.5ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 177μs 0.0% 177μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 477μs 0.0% 477μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m19.6s Testing AiidaDFTK tests passed Testing completed after 640.36s PkgEval succeeded after 1284.74s