Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.417 (813bcf3aa6*) started at 2025-04-22T07:28:31.670 ################################################################################ # Set-up # Set-up completed after 0.25s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.13/Manifest.toml` Precompiling packages... 2169.0 ms ✓ CUDA_Driver_jll 1 dependency successfully precompiled in 2 seconds. 27 already precompiled. Precompiling packages... 8080.3 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 8 seconds. 29 already precompiled. 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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 To see why use `status --outdated -m` Installation completed after 30.23s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... No packages added to or removed from `~/.julia/environments/pkgeval/Project.toml` No packages added to or removed from `~/.julia/environments/pkgeval/Manifest.toml` Precompiling package dependencies... Precompiling packages... 334247.9 ms ✓ DFTK 41180.7 ms ✓ DFTK → DFTKJSON3Ext 44104.2 ms ✓ DFTK → DFTKJLD2Ext 231142.3 ms ✓ AiidaDFTK 4 dependencies successfully precompiled in 663 seconds. 205 already precompiled. 2 dependencies had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.13.0-DEV.417 │ Commit 813bcf3aa6* (2025-04-21 16:04 UTC) │ Platform Info: │ OS: Linux (x86_64-linux-gnu) │ CPU: 128 × AMD EPYC 7502 32-Core Processor │ WORD_SIZE: 64 │ LLVM: libLLVM-19.1.7 (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_NUM_THREADS = 1 │ JULIA_LOAD_PATH = /home/pkgeval/.julia/environments/v1.13/Project.toml:/opt/julia/share/julia/stdlib/v1.13 │ JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: │ │ DFTK Version 0.7.11 │ Julia Version 1.13.0-DEV.417 │ 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: 0.20.22 │ MPIPreferences.jl: 0.1.11 │ MPICH_jll: 4.3.0+1 │ │ Library information: │ libmpi: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so │ libmpi dlpath: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so │ MPI version: 4.1.0 │ Library version: │ MPICH Version: 4.3.0 │ MPICH Release date: Mon Feb 3 09:09:47 AM CST 2025 │ MPICH ABI: 17:0:5 │ 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: │ │ │ │ │ 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 -7.825333060874 -0.64 0.80 8.3 25.5s │ 2 -7.831042666866 -2.24 -1.12 0.80 1.0 56.1s │ 3 -7.832266365430 -2.91 -1.57 0.80 4.0 1.20s │ 4 -7.832298340641 -4.50 -1.58 0.80 1.0 483ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 139s / 68.8% 3.70GiB / 51.5% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 83.7s 87.9% 83.7s 1.60GiB 84.1% 1.60GiB │ save_scfres 4 45.1s 47.3% 11.3s 486MiB 24.9% 122MiB │ LOBPCG 12 11.2s 11.8% 934ms 45.6MiB 2.3% 3.80MiB │ ortho! X vs Y 74 2.78s 2.9% 37.6ms 9.48MiB 0.5% 131KiB │ ortho! 142 14.0ms 0.0% 98.9μs 1.65MiB 0.1% 11.9KiB │ DftHamiltonian multiplication 55 2.36s 2.5% 42.9ms 9.10MiB 0.5% 169KiB │ local+kinetic 459 1.15s 1.2% 2.50ms 739KiB 0.0% 1.61KiB │ nonlocal 55 588ms 0.6% 10.7ms 1.30MiB 0.1% 24.2KiB │ preconditioning 55 378ms 0.4% 6.87ms 508KiB 0.0% 9.24KiB │ Update residuals 55 355ms 0.4% 6.46ms 3.31MiB 0.2% 61.6KiB │ rayleigh_ritz 43 20.2ms 0.0% 470μs 2.05MiB 0.1% 48.8KiB │ ortho! 43 3.97ms 0.0% 92.3μs 365KiB 0.0% 8.49KiB │ ortho! 12 2.09ms 0.0% 174μs 156KiB 0.0% 13.0KiB │ energy_hamiltonian 5 7.58s 8.0% 1.52s 49.3MiB 2.5% 9.85MiB │ ene_ops 5 5.64s 5.9% 1.13s 43.2MiB 2.2% 8.63MiB │ ene_ops: xc 5 2.12s 2.2% 424ms 33.7MiB 1.7% 6.74MiB │ ene_ops: hartree 5 226ms 0.2% 45.1ms 5.46MiB 0.3% 1.09MiB │ ene_ops: kinetic 5 90.2ms 0.1% 18.0ms 87.3KiB 0.0% 17.5KiB │ ene_ops: local 5 9.76ms 0.0% 1.95ms 1.07MiB 0.1% 219KiB │ ene_ops: nonlocal 5 1.18ms 0.0% 235μs 102KiB 0.0% 20.4KiB │ compute_density 4 1.27s 1.3% 318ms 7.22MiB 0.4% 1.80MiB │ symmetrize_ρ 4 482ms 0.5% 120ms 5.04MiB 0.3% 1.26MiB │ energy 4 1.25s 1.3% 313ms 10.6MiB 0.5% 2.66MiB │ ene_ops: nonlocal 4 257ms 0.3% 64.3ms 346KiB 0.0% 86.5KiB │ ene_ops: xc 4 37.2ms 0.0% 9.31ms 4.32MiB 0.2% 1.08MiB │ ene_ops: hartree 4 18.9ms 0.0% 4.72ms 4.24MiB 0.2% 1.06MiB │ ene_ops: local 4 7.91ms 0.0% 1.98ms 875KiB 0.0% 219KiB │ ene_ops: kinetic 4 5.44ms 0.0% 1.36ms 50.3KiB 0.0% 12.6KiB │ KerkerDosMixing 4 1.11s 1.2% 278ms 69.5MiB 3.6% 17.4MiB │ KerkerMixing 4 857ms 0.9% 214ms 61.2MiB 3.1% 15.3MiB │ enforce_real! 4 4.18ms 0.0% 1.05ms 8.12KiB 0.0% 2.03KiB │ Anderson acceleration 3 765ms 0.8% 255ms 4.26MiB 0.2% 1.42MiB │ ortho_qr 3 1.50ms 0.0% 500μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 6.41s 6.7% 6.41s 106MiB 5.5% 106MiB │ Instantiation AtomicNonlocal 1 1.66s 1.7% 1.66s 79.0MiB 4.1% 79.0MiB │ Instantiation AtomicLocal 1 859ms 0.9% 859ms 4.41MiB 0.2% 4.41MiB │ enforce_real! 1 1.12ms 0.0% 1.12ms 2.03KiB 0.0% 2.03KiB │ Instantiation Xc 1 769ms 0.8% 769ms 776KiB 0.0% 776KiB │ Instantiation Ewald 1 749ms 0.8% 749ms 759KiB 0.0% 759KiB │ precomp: Ewald 1 579ms 0.6% 579ms 606KiB 0.0% 606KiB │ Instantiation PspCorrection 1 372ms 0.4% 372ms 12.6MiB 0.6% 12.6MiB │ Instantiation Hartree 1 315ms 0.3% 315ms 728KiB 0.0% 728KiB │ enforce_real! 1 1.04ms 0.0% 1.04ms 2.03KiB 0.0% 2.03KiB │ Instantiation Kinetic 1 159ms 0.2% 159ms 187KiB 0.0% 187KiB │ build_kpoints 1 3.83ms 0.0% 3.83ms 1.16MiB 0.1% 1.16MiB │ Instantiation Entropy 1 27.4μs 0.0% 27.4μs 208B 0.0% 208B │ _check_kpoint_reduction 1 26.8μs 0.0% 26.8μs 16.0B 0.0% 16.0B │ save_scfres 2 4.35s 4.6% 2.17s 192MiB 9.8% 96.0MiB │ symmetry_operations 1 768ms 0.8% 768ms 11.8MiB 0.6% 11.8MiB │ _check_symmetries 1 296μs 0.0% 296μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 1.04ms 0.0% 1.04ms 2.03KiB 0.0% 2.03KiB │ ────────────────────────────────────────────────────────────────────────────────────────────── └ ┌ DFTK │ WARNING: Constructor for type "Matrix" was extended in `DFTK` without explicit qualification or import. │ NOTE: Assumed "Matrix" refers to `Base.Matrix`. This behavior is deprecated and may differ in future versions. │ NOTE: This behavior may have differed in Julia versions prior to 1.12. │ Hint: If you intended to create a new generic function of the same name, use `function Matrix end`. │ Hint: To silence the warning, qualify `Matrix` as `Base.Matrix` in the method signature or explicitly `import Base: Matrix`. └ Precompilation completed after 668.41s ################################################################################ # Loading # Loading AiidaDFTK... Loading completed after 57.24s PkgEval succeeded after 785.74s