Package evaluation to test AiidaDFTK on Julia 1.14.0-DEV.1299 (6d6224db99*) started at 2025-11-25T23:14:05.060 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.94s ################################################################################ # 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 v7.4.1 [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 v1.13.2 [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 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 [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 v5.0.9+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 16.16s ################################################################################ # 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... 1778.7 ms ✓ Qhull_jll 1196.2 ms ✓ Libxc_jll 5374.8 ms ✓ Bravais 4356.3 ms ✓ Spglib 6005.6 ms ✓ PseudoPotentialData 1181.8 ms ✓ PseudoPotentialIO 10905.7 ms ✓ MPI 6302.3 ms ✓ Libxc_GPU_jll 2629.6 ms ✓ DftFunctionals 7538.1 ms ✓ Optim 1291.9 ms ✓ DirectQhull 8613.9 ms ✓ PseudoPotentialData → PseudoPotentialDataAtomsBaseExt 8167.7 ms ✓ Libxc 11708.1 ms ✓ Brillouin 2044.5 ms ✓ Brillouin → BrillouinSpglibExt 195985.5 ms ✓ DFTK 34768.5 ms ✓ DFTK → DFTKJLD2Ext 34967.6 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 -7.825296185683 -0.64 0.80 8.3 30.2s  2 -7.830779647145 -2.26 -1.09 0.80 1.0 28.2s  3 -7.832312275870 -2.81 -1.62 0.80 3.0 1.16s  4 -7.832585388984 -3.56 -1.88 0.80 1.3 331ms  5 -7.832608622982 -4.63 -2.39 0.80 1.7 308ms ──────────────────────────────────────────────────────────────────────────────────────────────  Time Allocations  ─────────────────────── ────────────────────────  Tot / % measured: 115s / 63.7% 5.42GiB / 64.8%  Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 61.4s 84.1% 61.4s 3.03GiB 86.4% 3.03GiB  save_scfres 5 17.5s 24.0% 3.51s 882MiB 24.5% 176MiB  LOBPCG 15 11.7s 16.0% 779ms 523MiB 14.6% 34.9MiB  DftHamiltonian multiplication 61 2.45s 3.4% 40.1ms 58.4MiB 1.6% 0.96MiB  local 523 929ms 1.3% 1.78ms 2.79MiB 0.1% 5.47KiB  nonlocal 61 708ms 1.0% 11.6ms 34.6MiB 1.0% 581KiB  Update residuals 61 503ms 0.7% 8.24ms 9.31MiB 0.3% 156KiB  preconditioning 61 265ms 0.4% 4.35ms 21.6MiB 0.6% 362KiB  ortho! X vs Y 77 75.3ms 0.1% 977μs 6.66MiB 0.2% 88.5KiB  ortho! 161 32.5ms 0.0% 202μs 3.38MiB 0.1% 21.5KiB  rayleigh_ritz 46 17.0ms 0.0% 369μs 1.81MiB 0.1% 40.4KiB  ortho! 15 4.48ms 0.0% 298μs 284KiB 0.0% 19.0KiB  energy_hamiltonian 6 7.77s 10.6% 1.29s 338MiB 9.4% 56.3MiB  ene_ops 6 5.88s 8.1% 981ms 304MiB 8.5% 50.7MiB  ene_ops: xc 6 1.67s 2.3% 278ms 51.0MiB 1.4% 8.51MiB  ene_ops: hartree 6 215ms 0.3% 35.8ms 7.36MiB 0.2% 1.23MiB  ene_ops: kinetic 6 95.1ms 0.1% 15.8ms 507KiB 0.0% 84.4KiB  ene_ops: local 6 12.4ms 0.0% 2.07ms 1.28MiB 0.0% 219KiB  ene_ops: nonlocal 6 1.31ms 0.0% 218μs 127KiB 0.0% 21.2KiB  energy 5 2.04s 2.8% 409ms 29.1MiB 0.8% 5.82MiB  ene_ops: xc 5 876ms 1.2% 175ms 5.77MiB 0.2% 1.15MiB  ene_ops: nonlocal 5 191ms 0.3% 38.2ms 3.08MiB 0.1% 631KiB  ene_ops: kinetic 5 61.3ms 0.1% 12.3ms 96.0KiB 0.0% 19.2KiB  ene_ops: hartree 5 26.2ms 0.0% 5.23ms 5.30MiB 0.1% 1.06MiB  ene_ops: local 5 10.5ms 0.0% 2.09ms 1.07MiB 0.0% 219KiB  KerkerDosMixing 5 1.15s 1.6% 230ms 61.8MiB 1.7% 12.4MiB  KerkerMixing 5 876ms 1.2% 175ms 54.5MiB 1.5% 10.9MiB  enforce_real! 5 8.49ms 0.0% 1.70ms 2.19KiB 0.0% 448B  compute_density 5 810ms 1.1% 162ms 41.2MiB 1.1% 8.24MiB  symmetrize_ρ 5 456ms 0.6% 91.1ms 7.75MiB 0.2% 1.55MiB  Anderson acceleration 4 782ms 1.1% 196ms 19.8MiB 0.6% 4.95MiB  ortho_qr 3 1.17ms 0.0% 390μs 443KiB 0.0% 148KiB PlaneWaveBasis 1 7.19s 9.8% 7.19s 305MiB 8.5% 305MiB  Instantiation AtomicNonlocal 1 1.66s 2.3% 1.66s 114MiB 3.2% 114MiB  Instantiation AtomicLocal 1 1.04s 1.4% 1.04s 28.2MiB 0.8% 28.2MiB  enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B  Instantiation Xc 1 973ms 1.3% 973ms 49.8MiB 1.4% 49.8MiB  Instantiation Ewald 1 826ms 1.1% 826ms 28.5MiB 0.8% 28.5MiB  precomp: Ewald 1 636ms 0.9% 636ms 21.3MiB 0.6% 21.3MiB  Instantiation Hartree 1 322ms 0.4% 322ms 9.93MiB 0.3% 9.93MiB  enforce_real! 1 1.53ms 0.0% 1.53ms 448B 0.0% 448B  Instantiation PspCorrection 1 302ms 0.4% 302ms 13.2MiB 0.4% 13.2MiB  Instantiation Kinetic 1 167ms 0.2% 167ms 2.92MiB 0.1% 2.92MiB  build_kpoints 1 3.70ms 0.0% 3.70ms 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 23.4μs 0.0% 23.4μs 208B 0.0% 208B save_scfres 2 3.70s 5.1% 1.85s 158MiB 4.4% 79.2MiB symmetry_operations 1 749ms 1.0% 749ms 26.7MiB 0.7% 26.7MiB  _check_symmetries 1 314μs 0.0% 314μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 1.61ms 0.0% 1.61ms 432B 0.0% 432B ────────────────────────────────────────────────────────────────────────────────────────────── 181502.9 ms ✓ AiidaDFTK 19 dependencies successfully precompiled in 530 seconds. 201 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 -7.825296185683 -0.64 0.80 8.3 30.2s │ 2 -7.830779647145 -2.26 -1.09 0.80 1.0 28.2s │ 3 -7.832312275870 -2.81 -1.62 0.80 3.0 1.16s │ 4 -7.832585388984 -3.56 -1.88 0.80 1.3 331ms │ 5 -7.832608622982 -4.63 -2.39 0.80 1.7 308ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 115s / 63.7% 5.42GiB / 64.8% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 61.4s 84.1% 61.4s 3.03GiB 86.4% 3.03GiB │ save_scfres 5 17.5s 24.0% 3.51s 882MiB 24.5% 176MiB │ LOBPCG 15 11.7s 16.0% 779ms 523MiB 14.6% 34.9MiB │ DftHamiltonian multiplication 61 2.45s 3.4% 40.1ms 58.4MiB 1.6% 0.96MiB │ local 523 929ms 1.3% 1.78ms 2.79MiB 0.1% 5.47KiB │ nonlocal 61 708ms 1.0% 11.6ms 34.6MiB 1.0% 581KiB │ Update residuals 61 503ms 0.7% 8.24ms 9.31MiB 0.3% 156KiB │ preconditioning 61 265ms 0.4% 4.35ms 21.6MiB 0.6% 362KiB │ ortho! X vs Y 77 75.3ms 0.1% 977μs 6.66MiB 0.2% 88.5KiB │ ortho! 161 32.5ms 0.0% 202μs 3.38MiB 0.1% 21.5KiB │ rayleigh_ritz 46 17.0ms 0.0% 369μs 1.81MiB 0.1% 40.4KiB │ ortho! 15 4.48ms 0.0% 298μs 284KiB 0.0% 19.0KiB │ energy_hamiltonian 6 7.77s 10.6% 1.29s 338MiB 9.4% 56.3MiB │ ene_ops 6 5.88s 8.1% 981ms 304MiB 8.5% 50.7MiB │ ene_ops: xc 6 1.67s 2.3% 278ms 51.0MiB 1.4% 8.51MiB │ ene_ops: hartree 6 215ms 0.3% 35.8ms 7.36MiB 0.2% 1.23MiB │ ene_ops: kinetic 6 95.1ms 0.1% 15.8ms 507KiB 0.0% 84.4KiB │ ene_ops: local 6 12.4ms 0.0% 2.07ms 1.28MiB 0.0% 219KiB │ ene_ops: nonlocal 6 1.31ms 0.0% 218μs 127KiB 0.0% 21.2KiB │ energy 5 2.04s 2.8% 409ms 29.1MiB 0.8% 5.82MiB │ ene_ops: xc 5 876ms 1.2% 175ms 5.77MiB 0.2% 1.15MiB │ ene_ops: nonlocal 5 191ms 0.3% 38.2ms 3.08MiB 0.1% 631KiB │ ene_ops: kinetic 5 61.3ms 0.1% 12.3ms 96.0KiB 0.0% 19.2KiB │ ene_ops: hartree 5 26.2ms 0.0% 5.23ms 5.30MiB 0.1% 1.06MiB │ ene_ops: local 5 10.5ms 0.0% 2.09ms 1.07MiB 0.0% 219KiB │ KerkerDosMixing 5 1.15s 1.6% 230ms 61.8MiB 1.7% 12.4MiB │ KerkerMixing 5 876ms 1.2% 175ms 54.5MiB 1.5% 10.9MiB │ enforce_real! 5 8.49ms 0.0% 1.70ms 2.19KiB 0.0% 448B │ compute_density 5 810ms 1.1% 162ms 41.2MiB 1.1% 8.24MiB │ symmetrize_ρ 5 456ms 0.6% 91.1ms 7.75MiB 0.2% 1.55MiB │ Anderson acceleration 4 782ms 1.1% 196ms 19.8MiB 0.6% 4.95MiB │ ortho_qr 3 1.17ms 0.0% 390μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.19s 9.8% 7.19s 305MiB 8.5% 305MiB │ Instantiation AtomicNonlocal 1 1.66s 2.3% 1.66s 114MiB 3.2% 114MiB │ Instantiation AtomicLocal 1 1.04s 1.4% 1.04s 28.2MiB 0.8% 28.2MiB │ enforce_real! 1 1.59ms 0.0% 1.59ms 432B 0.0% 432B │ Instantiation Xc 1 973ms 1.3% 973ms 49.8MiB 1.4% 49.8MiB │ Instantiation Ewald 1 826ms 1.1% 826ms 28.5MiB 0.8% 28.5MiB │ precomp: Ewald 1 636ms 0.9% 636ms 21.3MiB 0.6% 21.3MiB │ Instantiation Hartree 1 322ms 0.4% 322ms 9.93MiB 0.3% 9.93MiB │ enforce_real! 1 1.53ms 0.0% 1.53ms 448B 0.0% 448B │ Instantiation PspCorrection 1 302ms 0.4% 302ms 13.2MiB 0.4% 13.2MiB │ Instantiation Kinetic 1 167ms 0.2% 167ms 2.92MiB 0.1% 2.92MiB │ build_kpoints 1 3.70ms 0.0% 3.70ms 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 23.4μs 0.0% 23.4μs 208B 0.0% 208B │ save_scfres 2 3.70s 5.1% 1.85s 158MiB 4.4% 79.2MiB │ symmetry_operations 1 749ms 1.0% 749ms 26.7MiB 0.7% 26.7MiB │ _check_symmetries 1 314μs 0.0% 314μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.61ms 0.0% 1.61ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 553.13s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_3m21ov/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 v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_3m21ov/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 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.30 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.19 [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 [f67ccb44] HDF5 v0.17.2 [076d061b] HashArrayMappedTries v0.2.0 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.16.2 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.6 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.2 [66e17ffc] Libxc v0.3.20 [d3d80556] LineSearches v7.4.1 [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 v1.13.2 [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 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 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.0.2+0 [76a88914] CUDA_Runtime_jll v0.19.2+0 [f5851436] FFTW_jll v3.3.11+0 [0234f1f7] HDF5_jll v1.14.6+0 ⌃ [e33a78d0] Hwloc_jll v2.12.1+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v7.0.0+2 [a56a6d9d] Libxc_jll v7.0.0+2 [856f044c] MKL_jll v2025.2.0+0 [7cb0a576] MPICH_jll v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.9+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.15.1+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+1 [ac4a9f1e] spglib_jll v2.6.0+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. 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_3m21ov 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 -115.5007072560 0.21 1.250 1.250 0.80 5.7 93.2s 2 -116.7730880356 0.10 -0.16 1.500 1.500 0.80 2.0 84.8s 3 -117.1165226180 -0.46 -0.58 1.500 1.504 0.80 2.7 2.65s 4 -117.1405161170 -1.62 -0.82 1.500 1.502 0.80 2.0 998ms 5 -117.1538321068 -1.88 -1.18 1.500 1.500 0.80 2.0 94.9ms 6 -117.1559903281 -2.67 -1.44 1.500 1.503 0.80 1.7 89.8ms 7 -117.1560959522 -3.98 -1.98 1.500 1.501 0.80 1.2 82.7ms 8 -117.1561412549 -4.34 -2.62 1.500 1.501 0.80 1.0 83.8ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 225s / 86.7% 3.17GiB / 87.2% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 183s 93.5% 183s 2.65GiB 95.8% 2.65GiB save_scfres 8 60.2s 30.8% 7.52s 675MiB 23.9% 84.3MiB energy_hamiltonian 9 34.7s 17.8% 3.85s 484MiB 17.1% 53.8MiB ene_ops 9 29.6s 15.1% 3.29s 455MiB 16.1% 50.5MiB ene_ops: xc 9 9.18s 4.7% 1.02s 199MiB 7.1% 22.2MiB ene_ops: hartree 9 568ms 0.3% 63.2ms 3.39MiB 0.1% 385KiB ene_ops: kinetic 9 246ms 0.1% 27.3ms 617KiB 0.0% 68.6KiB ene_ops: nonlocal 9 2.32ms 0.0% 257μs 770KiB 0.0% 85.6KiB ene_ops: local 9 764μs 0.0% 84.9μs 518KiB 0.0% 57.5KiB LOBPCG 48 31.5s 16.1% 656ms 573MiB 20.2% 11.9MiB DftHamiltonian multiplication 157 4.79s 2.5% 30.5ms 59.2MiB 2.1% 386KiB nonlocal 157 1.89s 1.0% 12.1ms 36.1MiB 1.3% 235KiB local 1.78k 683ms 0.3% 384μs 3.01MiB 0.1% 1.73KiB Update residuals 157 1.84s 0.9% 11.7ms 9.47MiB 0.3% 61.7KiB ortho! X vs Y 170 913ms 0.5% 5.37ms 14.0MiB 0.5% 84.4KiB ortho! 362 54.9ms 0.0% 152μs 9.52MiB 0.3% 26.9KiB preconditioning 157 741ms 0.4% 4.72ms 21.6MiB 0.8% 141KiB rayleigh_ritz 109 35.5ms 0.0% 326μs 6.43MiB 0.2% 60.4KiB ortho! 48 7.31ms 0.0% 152μs 1.04MiB 0.0% 22.2KiB energy 8 5.71s 2.9% 714ms 60.0MiB 2.1% 7.50MiB ene_ops: nonlocal 8 1.23s 0.6% 154ms 3.71MiB 0.1% 475KiB ene_ops: xc 8 196ms 0.1% 24.5ms 38.2MiB 1.3% 4.77MiB ene_ops: kinetic 8 20.6ms 0.0% 2.58ms 163KiB 0.0% 20.4KiB ene_ops: hartree 8 2.92ms 0.0% 365μs 2.13MiB 0.1% 272KiB ene_ops: local 8 717μs 0.0% 89.7μs 460KiB 0.0% 57.5KiB KerkerDosMixing 8 3.52s 1.8% 440ms 48.8MiB 1.7% 6.11MiB KerkerMixing 8 2.34s 1.2% 293ms 45.2MiB 1.6% 5.65MiB enforce_real! 16 2.11ms 0.0% 132μs 6.75KiB 0.0% 432B Anderson acceleration 7 2.44s 1.2% 348ms 21.0MiB 0.7% 3.01MiB compute_density 8 799ms 0.4% 100ms 38.7MiB 1.4% 4.83MiB symmetrize_ρ 8 128ms 0.1% 16.0ms 5.70MiB 0.2% 730KiB ortho_qr 12 2.17ms 0.0% 180μs 670KiB 0.0% 55.8KiB compute_forces 1 8.44s 4.3% 8.44s 86.8MiB 3.1% 86.8MiB forces: local 1 108ms 0.1% 108ms 646KiB 0.0% 646KiB forces: xc 1 14.3ms 0.0% 14.3ms 5.16MiB 0.2% 5.16MiB forces: nonlocal 1 5.65ms 0.0% 5.65ms 1.59MiB 0.1% 1.59MiB save_scfres 2 4.19s 2.1% 2.09s 29.2MiB 1.0% 14.6MiB PlaneWaveBasis 1 55.4ms 0.0% 55.4ms 3.28MiB 0.1% 3.28MiB Instantiation AtomicLocal 1 12.8ms 0.0% 12.8ms 469KiB 0.0% 469KiB enforce_real! 1 122μs 0.0% 122μs 384B 0.0% 384B Instantiation Xc 1 7.87ms 0.0% 7.87ms 560KiB 0.0% 560KiB enforce_real! 1 132μs 0.0% 132μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 4.32ms 0.0% 4.32ms 1.02MiB 0.0% 1.02MiB Instantiation Ewald 1 905μs 0.0% 905μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 846μs 0.0% 846μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 256μs 0.0% 256μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 137μs 0.0% 137μs 432B 0.0% 432B build_kpoints 1 226μs 0.0% 226μs 296KiB 0.0% 296KiB Instantiation Kinetic 1 77.8μs 0.0% 77.8μs 43.8KiB 0.0% 43.8KiB Instantiation PspCorrection 1 60.1μs 0.0% 60.1μs 1.50KiB 0.0% 1.50KiB _check_kpoint_reduction 1 26.5μs 0.0% 26.5μs 0.00B 0.0% 0.00B Instantiation Entropy 1 8.59μs 0.0% 8.59μs 192B 0.0% 192B symmetry_operations 1 6.75ms 0.0% 6.75ms 84.1KiB 0.0% 84.1KiB _check_symmetries 1 146μs 0.0% 146μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 261μs 0.0% 131μs 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_3m21ov 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 -7.825275885353 -0.64 0.80 8.3 4.41s 2 -7.830768428588 -2.26 -1.09 0.80 1.0 2.32s 3 -7.832309471590 -2.81 -1.62 0.80 3.3 163ms 4 -7.832588369849 -3.55 -1.91 0.80 1.0 266ms 5 -7.832608698540 -4.69 -2.41 0.80 1.0 255ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 92.0s / 95.8% 2.81GiB / 96.3% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 78.4s 88.9% 78.4s 2.53GiB 93.7% 2.53GiB energy 1 24.4s 27.7% 24.4s 798MiB 28.8% 798MiB ene_ops: xc 1 4.45s 5.1% 4.45s 183MiB 6.6% 183MiB ene_ops: nonlocal 1 1.97s 2.2% 1.97s 93.0MiB 3.4% 93.0MiB ene_ops: kinetic 1 1.38s 1.6% 1.38s 47.6MiB 1.7% 47.6MiB ene_ops: hartree 1 767ms 0.9% 767ms 36.5MiB 1.3% 36.5MiB ene_ops: local 1 768μs 0.0% 768μs 1.49MiB 0.1% 1.49MiB Instantiation AtomicNonlocal 1 5.49s 6.2% 5.49s 221MiB 8.0% 221MiB Instantiation AtomicLocal 1 4.99s 5.7% 4.99s 172MiB 6.2% 172MiB enforce_real! 1 852μs 0.0% 852μs 384B 0.0% 384B Instantiation Ewald 1 4.50s 5.1% 4.50s 165MiB 6.0% 165MiB precomp: Ewald 1 2.60s 2.9% 2.60s 52.0MiB 1.9% 52.0MiB Instantiation Xc 1 3.48s 4.0% 3.48s 163MiB 5.9% 163MiB compute_density 1 3.25s 3.7% 3.25s 106MiB 3.8% 106MiB symmetrize_ρ 1 2.23s 2.5% 2.23s 62.5MiB 2.3% 62.5MiB Instantiation Hartree 1 1.26s 1.4% 1.26s 62.0MiB 2.2% 62.0MiB enforce_real! 1 593μs 0.0% 593μs 432B 0.0% 432B Instantiation Kinetic 1 717ms 0.8% 717ms 27.4MiB 1.0% 27.4MiB Instantiation PspCorrection 1 491ms 0.6% 491ms 14.5MiB 0.5% 14.5MiB build_kpoints 1 3.28ms 0.0% 3.28ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 207μs 0.0% 207μs 8.00KiB 0.0% 8.00KiB _check_kpoint_reduction 1 16.7μs 0.0% 16.7μs 0.00B 0.0% 0.00B self_consistent_field 1 7.45s 8.5% 7.45s 143MiB 5.2% 143MiB energy_hamiltonian 6 4.26s 4.8% 710ms 55.4MiB 2.0% 9.23MiB ene_ops 6 4.25s 4.8% 709ms 50.2MiB 1.8% 8.36MiB ene_ops: xc 6 3.17s 3.6% 528ms 36.7MiB 1.3% 6.12MiB ene_ops: hartree 6 6.46ms 0.0% 1.08ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 925μs 0.0% 154μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 843μs 0.0% 140μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 726μs 0.0% 121μs 58.9KiB 0.0% 9.82KiB energy 5 1.45s 1.7% 291ms 17.5MiB 0.6% 3.51MiB ene_ops: xc 5 25.5ms 0.0% 5.11ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.10ms 0.0% 1.02ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 802μs 0.0% 160μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 750μs 0.0% 150μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 708μs 0.0% 142μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.11s 1.3% 222ms 6.35MiB 0.2% 1.27MiB LOBPCG 15 482ms 0.5% 32.1ms 35.1MiB 1.3% 2.34MiB DftHamiltonian multiplication 59 344ms 0.4% 5.83ms 7.29MiB 0.3% 127KiB local 519 332ms 0.4% 639μs 105KiB 0.0% 208B nonlocal 59 4.36ms 0.0% 73.9μs 330KiB 0.0% 5.59KiB ortho! X vs Y 73 44.7ms 0.1% 612μs 6.21MiB 0.2% 87.2KiB ortho! 151 27.1ms 0.0% 179μs 3.19MiB 0.1% 21.6KiB Update residuals 59 20.3ms 0.0% 344μs 3.30MiB 0.1% 57.3KiB rayleigh_ritz 44 12.5ms 0.0% 284μs 1.74MiB 0.1% 40.5KiB preconditioning 59 3.33ms 0.0% 56.4μs 19.2KiB 0.0% 332B ortho! 15 2.77ms 0.0% 185μs 280KiB 0.0% 18.6KiB compute_density 5 108ms 0.1% 21.6ms 7.47MiB 0.3% 1.49MiB symmetrize_ρ 5 82.6ms 0.1% 16.5ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 18.6ms 0.0% 3.71ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 17.9ms 0.0% 3.59ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.57ms 0.0% 513μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.13ms 0.0% 1.03ms 2.67MiB 0.1% 684KiB ortho_qr 3 750μs 0.0% 250μs 443KiB 0.0% 148KiB save_scfres 2 2.04s 2.3% 1.02s 25.0MiB 0.9% 12.5MiB PlaneWaveBasis 1 253ms 0.3% 253ms 6.26MiB 0.2% 6.26MiB Instantiation AtomicLocal 1 3.23ms 0.0% 3.23ms 1.94MiB 0.1% 1.94MiB enforce_real! 1 278μs 0.0% 278μs 384B 0.0% 384B Instantiation Ewald 1 1.52ms 0.0% 1.52ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.51ms 0.0% 1.51ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.02ms 0.0% 1.02ms 746KiB 0.0% 746KiB build_kpoints 1 555μs 0.0% 555μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 474μs 0.0% 474μs 218KiB 0.0% 218KiB enforce_real! 1 293μs 0.0% 293μs 432B 0.0% 432B Instantiation Xc 1 95.0μs 0.0% 95.0μs 2.22KiB 0.0% 2.22KiB Instantiation Kinetic 1 41.5μs 0.0% 41.5μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 29.9μs 0.0% 29.9μs 1.09KiB 0.0% 1.09KiB _check_kpoint_reduction 1 16.8μs 0.0% 16.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.53μs 0.0% 1.53μs 0.00B 0.0% 0.00B symmetry_operations 1 14.9ms 0.0% 14.9ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 156μs 0.0% 156μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 266μs 0.0% 266μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 8m56.9s Testing AiidaDFTK tests passed Testing completed after 637.62s PkgEval succeeded after 1242.3s