Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.427 (855bef3b06*) started at 2025-04-24T02:32:44.697 ################################################################################ # Set-up # Set-up completed after 0.26s ################################################################################ # 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... 2176.6 ms ✓ CUDA_Driver_jll 1 dependency successfully precompiled in 2 seconds. 27 already precompiled. Precompiling packages... 7005.9 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 7 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 To see why use `status --outdated -m` Installation completed after 25.32s ################################################################################ # Precompilation # Precompiling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... 367214.0 ms ✓ DFTK 38088.5 ms ✓ DFTK → DFTKJSON3Ext 38965.6 ms ✓ DFTK → DFTKJLD2Ext 218256.1 ms ✓ AiidaDFTK 4 dependencies successfully precompiled in 669 seconds. 205 already precompiled. 2 dependencies had output during precompilation: ┌ DFTK │ WARNING: Constructor for type "Matrix" was extended in `DFTK` without explicit qualification or import. │ NOTE: Assumed "Matrix" refers to `Base.Matrix`. This behavior is deprecated and may differ in future versions. │ NOTE: This behavior may have differed in Julia versions prior to 1.12. │ Hint: If you intended to create a new generic function of the same name, use `function Matrix end`. │ Hint: To silence the warning, qualify `Matrix` as `Base.Matrix` in the method signature or explicitly `import Base: Matrix`. └ ┌ AiidaDFTK │ Julia Version 1.13.0-DEV.427 │ Commit 855bef3b06* (2025-04-22 13:04 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.427 │ 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 -7.825270490991 -0.64 0.80 8.7 25.5s │ 2 -7.831050524730 -2.24 -1.12 0.80 1.0 54.6s │ 3 -7.832266981662 -2.91 -1.57 0.80 3.3 1.47s │ 4 -7.832330612405 -4.20 -1.61 0.80 1.0 395ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 136s / 69.1% 3.68GiB / 51.5% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 82.4s 87.7% 82.4s 1.59GiB 84.0% 1.59GiB │ save_scfres 4 43.8s 46.6% 10.9s 486MiB 25.0% 121MiB │ LOBPCG 12 10.9s 11.6% 905ms 45.4MiB 2.3% 3.79MiB │ ortho! X vs Y 72 2.53s 2.7% 35.1ms 9.50MiB 0.5% 135KiB │ ortho! 140 13.2ms 0.0% 94.6μs 1.65MiB 0.1% 12.1KiB │ DftHamiltonian multiplication 54 2.33s 2.5% 43.1ms 8.98MiB 0.5% 170KiB │ local+kinetic 456 1.12s 1.2% 2.46ms 739KiB 0.0% 1.62KiB │ nonlocal 54 560ms 0.6% 10.4ms 1.30MiB 0.1% 24.6KiB │ Update residuals 54 374ms 0.4% 6.93ms 3.29MiB 0.2% 62.4KiB │ preconditioning 54 370ms 0.4% 6.86ms 506KiB 0.0% 9.38KiB │ rayleigh_ritz 42 18.8ms 0.0% 447μs 2.04MiB 0.1% 49.7KiB │ ortho! 42 3.74ms 0.0% 89.1μs 363KiB 0.0% 8.64KiB │ ortho! 12 2.06ms 0.0% 172μs 156KiB 0.0% 13.0KiB │ energy_hamiltonian 5 7.30s 7.8% 1.46s 48.8MiB 2.5% 9.76MiB │ ene_ops 5 5.25s 5.6% 1.05s 42.7MiB 2.2% 8.54MiB │ ene_ops: xc 5 1.78s 1.9% 356ms 33.2MiB 1.7% 6.65MiB │ ene_ops: hartree 5 245ms 0.3% 48.9ms 5.46MiB 0.3% 1.09MiB │ ene_ops: kinetic 5 87.2ms 0.1% 17.4ms 86.2KiB 0.0% 17.2KiB │ ene_ops: local 5 10.2ms 0.0% 2.04ms 1.07MiB 0.1% 219KiB │ ene_ops: nonlocal 5 1.18ms 0.0% 236μs 102KiB 0.0% 20.4KiB │ KerkerDosMixing 4 1.34s 1.4% 335ms 70.0MiB 3.6% 17.5MiB │ KerkerMixing 4 1.07s 1.1% 266ms 61.6MiB 3.2% 15.4MiB │ enforce_real! 4 3.49ms 0.0% 873μs 8.12KiB 0.0% 2.03KiB │ energy 4 1.29s 1.4% 322ms 10.6MiB 0.5% 2.66MiB │ ene_ops: nonlocal 4 250ms 0.3% 62.6ms 335KiB 0.0% 83.8KiB │ ene_ops: xc 4 31.7ms 0.0% 7.92ms 4.32MiB 0.2% 1.08MiB │ ene_ops: hartree 4 15.5ms 0.0% 3.87ms 4.24MiB 0.2% 1.06MiB │ ene_ops: local 4 6.44ms 0.0% 1.61ms 875KiB 0.0% 219KiB │ ene_ops: kinetic 4 4.64ms 0.0% 1.16ms 50.3KiB 0.0% 12.6KiB │ compute_density 4 1.23s 1.3% 307ms 7.22MiB 0.4% 1.80MiB │ symmetrize_ρ 4 443ms 0.5% 111ms 5.04MiB 0.3% 1.26MiB │ Anderson acceleration 3 808ms 0.9% 269ms 4.27MiB 0.2% 1.42MiB │ ortho_qr 3 1.33ms 0.0% 444μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 6.58s 7.0% 6.58s 106MiB 5.5% 106MiB │ Instantiation AtomicNonlocal 1 1.82s 1.9% 1.82s 78.9MiB 4.1% 78.9MiB │ Instantiation AtomicLocal 1 922ms 1.0% 922ms 4.42MiB 0.2% 4.42MiB │ enforce_real! 1 989μs 0.0% 989μs 2.03KiB 0.0% 2.03KiB │ Instantiation Ewald 1 796ms 0.8% 796ms 760KiB 0.0% 760KiB │ precomp: Ewald 1 617ms 0.7% 617ms 606KiB 0.0% 606KiB │ Instantiation Xc 1 779ms 0.8% 779ms 776KiB 0.0% 776KiB │ Instantiation PspCorrection 1 393ms 0.4% 393ms 12.6MiB 0.7% 12.6MiB │ Instantiation Hartree 1 325ms 0.3% 325ms 728KiB 0.0% 728KiB │ enforce_real! 1 1.01ms 0.0% 1.01ms 2.03KiB 0.0% 2.03KiB │ Instantiation Kinetic 1 172ms 0.2% 172ms 187KiB 0.0% 187KiB │ build_kpoints 1 3.99ms 0.0% 3.99ms 1.16MiB 0.1% 1.16MiB │ _check_kpoint_reduction 1 26.1μs 0.0% 26.1μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 20.7μs 0.0% 20.7μs 208B 0.0% 208B │ save_scfres 2 4.22s 4.5% 2.11s 192MiB 9.9% 95.9MiB │ symmetry_operations 1 803ms 0.9% 803ms 11.8MiB 0.6% 11.8MiB │ _check_symmetries 1 308μs 0.0% 308μs 49.5KiB 0.0% 49.5KiB │ enforce_real! 1 870μs 0.0% 870μs 2.03KiB 0.0% 2.03KiB │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 674.37s ################################################################################ # Loading # Loading AiidaDFTK... Loading completed after 55.13s PkgEval succeeded after 782.21s