Package evaluation of AiidaDFTK on Julia 1.12.0-rc2.1 (084dab1917*) started at 2025-09-12T16:24:38.209 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.24s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.12/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.12/Manifest.toml` Precompiling packages... 7513.1 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 8 seconds. 29 already precompiled. [47edcb42] + ADTypes v1.17.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.3.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.20.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.29 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.0 [b0b7db55] + ComponentArrays v0.15.29 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.16 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.1 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.7 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.2 [7a1cc6ca] + FFTW v1.9.0 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.28.1 [f6369f11] + ForwardDiff v1.2.0 [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 v0.2.4 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 ⌅ [0b1a1467] + KrylovKit v0.9.5 [66e17ffc] + Libxc v0.3.19 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.1.0 [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 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.5.1 [f761d5c5] + Spglib v0.9.5 [aedffcd0] + Static v1.2.0 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics 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spglib_jll v2.1.0+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 v1.6.0 [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 v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.12.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.12.0 [f489334b] + StyledStrings v1.11.0 [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 v8.11.1+1 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.5.20 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.1+0 [bea87d4a] + SuiteSparse_jll v7.8.3+2 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.13.1+1 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.5.0+2 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 23.47s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 795.26s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_M0dn9t/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.16 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.1.0 [da04e1cc] MPI v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.24.0 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.12.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_M0dn9t/Manifest.toml` [47edcb42] ADTypes v1.17.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.3.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.20.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.29 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.0 [b0b7db55] ComponentArrays v0.15.29 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.16 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.1 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.7 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.2 [7a1cc6ca] FFTW v1.9.0 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.14.0 [6a86dc24] FiniteDiff v2.28.1 [f6369f11] ForwardDiff v1.2.0 [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 v0.2.4 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 ⌅ [0b1a1467] KrylovKit v0.9.5 [66e17ffc] Libxc v0.3.19 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.1.0 [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 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v7.8.3+2 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.13.1+1 [8e850ede] nghttp2_jll v1.64.0+1 [3f19e933] p7zip_jll v17.5.0+2 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... Precompiling packages... 9513.3 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 10 seconds. 23 already precompiled. ┌ 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/idPQI/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/idPQI/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/idPQI/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/idPQI/src/terms/xc.jl:39 Precompiling packages... 6555.1 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 7 seconds. 48 already precompiled. ┌ 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 1.12.0-rc2.1 Commit 084dab1917* (2025-09-11 04:32 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_M0dn9t DFTK Version 0.7.16 Julia Version 1.12.0-rc2.1 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: 4.3.1+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: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/idPQI/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 -115.5016445223 0.21 1.250 1.250 0.80 5.5 99.1s 2 -116.7704557777 0.10 -0.16 1.500 1.500 0.80 2.0 76.8s 3 -117.1164306563 -0.46 -0.58 1.500 1.504 0.80 2.7 3.28s 4 -117.1406018025 -1.62 -0.82 1.500 1.502 0.80 2.0 176ms 5 -117.1538735283 -1.88 -1.18 1.500 1.500 0.80 2.0 127ms 6 -117.1560079062 -2.67 -1.45 1.500 1.503 0.80 1.7 109ms 7 -117.1560961754 -4.05 -1.98 1.500 1.501 0.80 1.2 309ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 228s / 85.6% 1.30GiB / 78.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 181s 92.7% 181s 0.95GiB 93.5% 0.95GiB save_scfres 7 51.8s 26.6% 7.40s 60.4MiB 5.8% 8.64MiB energy_hamiltonian 8 39.7s 20.4% 4.97s 209MiB 20.0% 26.2MiB ene_ops 8 34.0s 17.4% 4.25s 205MiB 19.6% 25.6MiB ene_ops: xc 8 12.4s 6.4% 1.55s 192MiB 18.3% 23.9MiB ene_ops: hartree 8 681ms 0.3% 85.2ms 2.28MiB 0.2% 292KiB ene_ops: kinetic 8 269ms 0.1% 33.7ms 260KiB 0.0% 32.5KiB ene_ops: nonlocal 8 2.17ms 0.0% 272μs 673KiB 0.1% 84.1KiB ene_ops: local 8 1.22ms 0.0% 153μs 460KiB 0.0% 57.5KiB LOBPCG 42 31.2s 16.0% 742ms 114MiB 10.9% 2.72MiB DftHamiltonian multiplication 144 5.24s 2.7% 36.4ms 11.2MiB 1.1% 79.3KiB nonlocal 144 1.98s 1.0% 13.8ms 2.72MiB 0.3% 19.3KiB local+kinetic 1.62k 992ms 0.5% 614μs 1.11MiB 0.1% 721B Update residuals 144 2.52s 1.3% 17.5ms 3.64MiB 0.3% 25.9KiB preconditioning 144 713ms 0.4% 4.95ms 176KiB 0.0% 1.22KiB ortho! X vs Y 162 79.2ms 0.0% 489μs 13.7MiB 1.3% 86.8KiB ortho! 318 49.7ms 0.0% 156μs 9.06MiB 0.9% 29.2KiB rayleigh_ritz 102 61.4ms 0.0% 602μs 8.51MiB 0.8% 85.4KiB ortho! 102 20.3ms 0.0% 199μs 1.98MiB 0.2% 19.9KiB ortho! 42 6.69ms 0.0% 159μs 0.97MiB 0.1% 23.6KiB energy 7 6.24s 3.2% 892ms 44.3MiB 4.2% 6.33MiB ene_ops: nonlocal 7 1.54s 0.8% 220ms 867KiB 0.1% 124KiB ene_ops: xc 7 344ms 0.2% 49.1ms 33.4MiB 3.2% 4.77MiB ene_ops: kinetic 7 45.3ms 0.0% 6.47ms 233KiB 0.0% 33.3KiB ene_ops: hartree 7 3.22ms 0.0% 460μs 1.86MiB 0.2% 272KiB ene_ops: local 7 1.08ms 0.0% 154μs 403KiB 0.0% 57.5KiB compute_density 7 3.34s 1.7% 477ms 5.79MiB 0.6% 847KiB symmetrize_ρ 7 138ms 0.1% 19.7ms 4.08MiB 0.4% 596KiB KerkerDosMixing 7 2.98s 1.5% 426ms 44.4MiB 4.2% 6.34MiB KerkerMixing 7 2.23s 1.1% 319ms 43.9MiB 4.2% 6.27MiB enforce_real! 14 1.86ms 0.0% 133μs 5.91KiB 0.0% 432B Anderson acceleration 6 2.68s 1.4% 447ms 3.54MiB 0.3% 605KiB ortho_qr 12 2.58ms 0.0% 215μs 670KiB 0.1% 55.9KiB compute_forces 1 8.99s 4.6% 8.99s 62.0MiB 5.9% 62.0MiB forces: local 1 111ms 0.1% 111ms 506KiB 0.0% 506KiB forces: xc 1 16.3ms 0.0% 16.3ms 5.18MiB 0.5% 5.18MiB forces: nonlocal 1 7.48ms 0.0% 7.48ms 1.57MiB 0.2% 1.57MiB save_scfres 2 5.22s 2.7% 2.61s 2.70MiB 0.3% 1.35MiB PlaneWaveBasis 1 59.2ms 0.0% 59.2ms 3.32MiB 0.3% 3.32MiB Instantiation AtomicLocal 1 13.5ms 0.0% 13.5ms 482KiB 0.0% 482KiB enforce_real! 1 124μs 0.0% 124μs 384B 0.0% 384B Instantiation Xc 1 8.12ms 0.0% 8.12ms 577KiB 0.1% 577KiB enforce_real! 1 122μs 0.0% 122μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 5.24ms 0.0% 5.24ms 1.02MiB 0.1% 1.02MiB Instantiation Ewald 1 945μs 0.0% 945μs 4.81KiB 0.0% 4.81KiB precomp: Ewald 1 874μs 0.0% 874μs 2.84KiB 0.0% 2.84KiB Instantiation Hartree 1 281μs 0.0% 281μs 55.3KiB 0.0% 55.3KiB enforce_real! 1 127μs 0.0% 127μs 432B 0.0% 432B build_kpoints 1 247μs 0.0% 247μs 296KiB 0.0% 296KiB Instantiation PspCorrection 1 217μs 0.0% 217μs 4.38KiB 0.0% 4.38KiB Instantiation Kinetic 1 81.2μs 0.0% 81.2μs 43.8KiB 0.0% 43.8KiB _check_kpoint_reduction 1 32.0μs 0.0% 32.0μs 0.00B 0.0% 0.00B Instantiation Entropy 1 7.27μs 0.0% 7.27μs 192B 0.0% 192B symmetry_operations 1 7.92ms 0.0% 7.92ms 80.3KiB 0.0% 80.3KiB _check_symmetries 1 170μs 0.0% 170μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 258μs 0.0% 129μs 768B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/idPQI/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 1.12.0-rc2.1 Commit 084dab1917* (2025-09-11 04:32 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-18.1.7 (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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_M0dn9t DFTK Version 0.7.16 Julia Version 1.12.0-rc2.1 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: 4.3.1+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/idPQI/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 -7.825274655774 -0.64 0.80 8.7 5.56s 2 -7.830779009117 -2.26 -1.09 0.80 1.0 2.22s 3 -7.832313276326 -2.81 -1.62 0.80 3.3 177ms 4 -7.832587628979 -3.56 -1.89 0.80 1.3 121ms 5 -7.832608446423 -4.68 -2.36 0.80 1.0 126ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 110s / 95.4% 3.28GiB / 96.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 93.7s 89.6% 93.7s 3.07GiB 96.4% 3.07GiB energy 1 28.5s 27.2% 28.5s 889MiB 27.3% 889MiB ene_ops: xc 1 5.63s 5.4% 5.63s 211MiB 6.5% 211MiB ene_ops: nonlocal 1 2.39s 2.3% 2.39s 113MiB 3.5% 113MiB ene_ops: hartree 1 963ms 0.9% 963ms 40.0MiB 1.2% 40.0MiB ene_ops: kinetic 1 679ms 0.6% 679ms 19.4MiB 0.6% 19.4MiB ene_ops: local 1 1.45ms 0.0% 1.45ms 1.49MiB 0.0% 1.49MiB Instantiation AtomicNonlocal 1 6.50s 6.2% 6.50s 267MiB 8.2% 267MiB Instantiation AtomicLocal 1 6.37s 6.1% 6.37s 194MiB 6.0% 194MiB enforce_real! 1 1.08ms 0.0% 1.08ms 384B 0.0% 384B compute_density 1 5.98s 5.7% 5.98s 228MiB 7.0% 228MiB symmetrize_ρ 1 1.72s 1.6% 1.72s 70.5MiB 2.2% 70.5MiB Instantiation Ewald 1 5.68s 5.4% 5.68s 195MiB 6.0% 195MiB precomp: Ewald 1 3.42s 3.3% 3.42s 61.0MiB 1.9% 61.0MiB Instantiation Xc 1 4.55s 4.4% 4.55s 200MiB 6.1% 200MiB Instantiation Hartree 1 1.46s 1.4% 1.46s 71.0MiB 2.2% 71.0MiB enforce_real! 1 631μs 0.0% 631μs 432B 0.0% 432B Instantiation Kinetic 1 962ms 0.9% 962ms 32.1MiB 1.0% 32.1MiB Instantiation PspCorrection 1 929ms 0.9% 929ms 39.7MiB 1.2% 39.7MiB build_kpoints 1 3.36ms 0.0% 3.36ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 195μs 0.0% 195μs 8.80KiB 0.0% 8.80KiB _check_kpoint_reduction 1 19.8μs 0.0% 19.8μs 0.00B 0.0% 0.00B self_consistent_field 1 8.24s 7.9% 8.24s 100MiB 3.1% 100MiB energy_hamiltonian 6 5.33s 5.1% 888ms 20.4MiB 0.6% 3.40MiB ene_ops 6 5.31s 5.1% 884ms 15.2MiB 0.5% 2.53MiB ene_ops: xc 6 3.65s 3.5% 608ms 6.98MiB 0.2% 1.16MiB ene_ops: hartree 6 6.82ms 0.0% 1.14ms 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.79ms 0.0% 298μs 1.28MiB 0.0% 219KiB ene_ops: kinetic 6 935μs 0.0% 156μs 83.5KiB 0.0% 13.9KiB ene_ops: nonlocal 6 904μs 0.0% 151μs 125KiB 0.0% 20.8KiB energy 5 1.52s 1.4% 303ms 12.3MiB 0.4% 2.45MiB ene_ops: xc 5 28.5ms 0.0% 5.71ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 5.46ms 0.0% 1.09ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.40ms 0.0% 280μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 917μs 0.0% 183μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 874μs 0.0% 175μs 75.2KiB 0.0% 15.0KiB save_scfres 5 641ms 0.6% 128ms 2.22MiB 0.1% 455KiB LOBPCG 15 514ms 0.5% 34.3ms 37.4MiB 1.1% 2.49MiB DftHamiltonian multiplication 61 378ms 0.4% 6.19ms 7.70MiB 0.2% 129KiB local+kinetic 526 365ms 0.3% 695μs 288KiB 0.0% 560B nonlocal 61 5.63ms 0.0% 92.3μs 334KiB 0.0% 5.48KiB ortho! X vs Y 77 39.5ms 0.0% 513μs 6.63MiB 0.2% 88.1KiB ortho! 146 23.2ms 0.0% 159μs 3.31MiB 0.1% 23.2KiB rayleigh_ritz 46 27.6ms 0.0% 599μs 2.67MiB 0.1% 59.5KiB ortho! 46 11.6ms 0.0% 253μs 732KiB 0.0% 15.9KiB Update residuals 61 5.21ms 0.0% 85.3μs 3.35MiB 0.1% 56.2KiB preconditioning 61 3.72ms 0.0% 61.0μs 7.56KiB 0.0% 127B ortho! 15 3.27ms 0.0% 218μs 301KiB 0.0% 20.1KiB compute_density 5 126ms 0.1% 25.2ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 96.3ms 0.1% 19.3ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 21.0ms 0.0% 4.19ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 19.8ms 0.0% 3.96ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 2.62ms 0.0% 523μs 2.11KiB 0.0% 432B Anderson acceleration 4 4.64ms 0.0% 1.16ms 2.68MiB 0.1% 685KiB ortho_qr 3 1.51ms 0.0% 502μs 443KiB 0.0% 148KiB save_scfres 2 2.34s 2.2% 1.17s 9.77MiB 0.3% 4.88MiB PlaneWaveBasis 1 258ms 0.2% 258ms 6.42MiB 0.2% 6.42MiB Instantiation AtomicLocal 1 4.99ms 0.0% 4.99ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 511μs 0.0% 511μs 384B 0.0% 384B Instantiation Ewald 1 1.95ms 0.0% 1.95ms 3.70KiB 0.0% 3.70KiB precomp: Ewald 1 1.93ms 0.0% 1.93ms 2.22KiB 0.0% 2.22KiB Instantiation AtomicNonlocal 1 1.56ms 0.0% 1.56ms 740KiB 0.0% 740KiB build_kpoints 1 951μs 0.0% 951μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 839μs 0.0% 839μs 218KiB 0.0% 218KiB enforce_real! 1 525μs 0.0% 525μs 432B 0.0% 432B Instantiation Xc 1 139μs 0.0% 139μs 2.22KiB 0.0% 2.22KiB Instantiation PspCorrection 1 79.9μs 0.0% 79.9μs 1.48KiB 0.0% 1.48KiB Instantiation Kinetic 1 58.0μs 0.0% 58.0μs 69.4KiB 0.0% 69.4KiB _check_kpoint_reduction 1 17.8μs 0.0% 17.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.68μs 0.0% 1.68μs 0.00B 0.0% 0.00B symmetry_operations 1 16.8ms 0.0% 16.8ms 75.9KiB 0.0% 75.9KiB _check_symmetries 1 155μs 0.0% 155μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 494μs 0.0% 494μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m24.1s Testing AiidaDFTK tests passed Testing completed after 656.67s PkgEval succeeded after 1498.29s