Package evaluation of AiidaDFTK on Julia 1.12.0-rc1 (228edd6610*) started at 2025-07-16T10:07:10.160 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.8s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Installed DifferentiationInterface ─ v0.7.3 Updating `~/.julia/environments/v1.12/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.12/Manifest.toml` Precompiling packages... 1342.9 ms ✓ Preferences 1082.9 ms ✓ JLLWrappers 2503.9 ms ✓ CUDA_Driver_jll 3 dependencies successfully precompiled in 5 seconds. 25 already precompiled. Precompiling packages... 7007.7 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 7 seconds. 29 already precompiled. [47edcb42] + ADTypes v1.15.0 [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 v7.19.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.4 [23470ee3] + Brillouin v0.5.29 [d360d2e6] + ChainRulesCore v1.25.2 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.17.0 [b0b7db55] + ComponentArrays v0.15.28 [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 v0.18.22 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.3 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.1 [7a1cc6ca] + FFTW v1.9.0 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 [f6369f11] + ForwardDiff v1.0.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.0 [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 v0.20.22 [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 v1.3.2 [21216c6a] + Preferences v1.4.3 [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 v2.2.8 [7e506255] + ScopedValues v1.3.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.1 [f761d5c5] + Spglib v0.9.5 [aedffcd0] + Static v1.2.0 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 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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 v1.13.0 [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 v0.8.5+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+0 [8e850ede] + nghttp2_jll v1.64.0+1 [3f19e933] + p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 28.74s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... 5803.6 ms ✓ TestEnv 1 dependency successfully precompiled in 6 seconds. 25 already precompiled. Precompiling packages... 1180.3 ms ✓ Preferences 1054.1 ms ✓ JLLWrappers 1003.2 ms ✓ CUDA_Driver_jll 3 dependencies successfully precompiled in 3 seconds. 25 already precompiled. Precompiling packages... 6183.6 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 6 seconds. 29 already precompiled. Precompiling package dependencies... Precompilation completed after 925.79s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_NyE4fs/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 v0.20.22 [aea7be01] PrecompileTools v1.3.2 [90137ffa] StaticArrays v1.9.13 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.23.1 [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 v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_NyE4fs/Manifest.toml` [47edcb42] ADTypes v1.15.0 [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 v7.19.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.4 [23470ee3] Brillouin v0.5.29 [d360d2e6] ChainRulesCore v1.25.2 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.17.0 [b0b7db55] ComponentArrays v0.15.28 [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 v0.18.22 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.3 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.1 [7a1cc6ca] FFTW v1.9.0 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 [f6369f11] ForwardDiff v1.0.1 [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 v0.16.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.0 [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 v0.20.22 [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] 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[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 v1.13.0 [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 v0.8.5+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+0 [8e850ede] nghttp2_jll v1.64.0+1 [3f19e933] p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them 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/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 ┌ 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-rc1 Commit 228edd6610* (2025-07-12 20:11 UTC) Build Info: Note: This is an unofficial build, please report bugs to the project responsible for this build and not to the Julia project unless you can reproduce the issue using official builds available at https://julialang.org 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_NyE4fs JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.16 Julia Version 1.12.0-rc1 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: 4.3.1+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: ┌ 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 -115.5039194838 0.21 1.250 1.250 0.80 5.7 54.3s 2 -116.7706021735 0.10 -0.16 1.500 1.500 0.80 2.0 533s 3 -117.1169340464 -0.46 -0.58 1.500 1.504 0.80 2.7 1.65s 4 -117.1403867568 -1.63 -0.82 1.500 1.502 0.80 2.0 106ms 5 -117.1539080258 -1.87 -1.19 1.500 1.500 0.80 2.0 62.1ms 6 -117.1559376154 -2.69 -1.39 1.500 1.503 0.80 1.7 49.6ms 7 -117.1560992950 -3.79 -2.00 1.500 1.501 0.80 1.2 53.7ms 8 -117.1561418387 -4.37 -2.61 1.500 1.501 0.80 1.0 45.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 617s / 96.9% 1.38GiB / 78.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 590s 98.7% 590s 1.02GiB 93.9% 1.02GiB save_scfres 8 520s 86.9% 65.0s 61.0MiB 5.5% 7.63MiB energy_hamiltonian 9 21.4s 3.6% 2.38s 214MiB 19.3% 23.8MiB ene_ops 9 18.2s 3.0% 2.02s 210MiB 18.9% 23.3MiB ene_ops: xc 9 6.82s 1.1% 757ms 196MiB 17.6% 21.8MiB ene_ops: hartree 9 389ms 0.1% 43.2ms 2.55MiB 0.2% 290KiB ene_ops: kinetic 9 159ms 0.0% 17.6ms 292KiB 0.0% 32.4KiB ene_ops: nonlocal 9 1.58ms 0.0% 176μs 770KiB 0.1% 85.6KiB ene_ops: local 9 565μs 0.0% 62.8μs 518KiB 0.0% 57.5KiB LOBPCG 48 16.9s 2.8% 353ms 118MiB 10.6% 2.46MiB DftHamiltonian multiplication 157 2.92s 0.5% 18.6ms 11.9MiB 1.1% 77.9KiB nonlocal 157 1.12s 0.2% 7.12ms 2.88MiB 0.3% 18.8KiB local+kinetic 1.78k 565ms 0.1% 318μs 1.20MiB 0.1% 707B Update residuals 157 1.36s 0.2% 8.66ms 3.95MiB 0.4% 25.8KiB preconditioning 157 401ms 0.1% 2.55ms 178KiB 0.0% 1.13KiB ortho! X vs Y 170 36.9ms 0.0% 217μs 14.3MiB 1.3% 85.9KiB ortho! 335 24.1ms 0.0% 72.0μs 9.52MiB 0.9% 29.1KiB rayleigh_ritz 109 28.3ms 0.0% 260μs 9.05MiB 0.8% 85.0KiB ortho! 109 5.98ms 0.0% 54.9μs 2.13MiB 0.2% 20.0KiB ortho! 48 3.83ms 0.0% 79.7μs 1.11MiB 0.1% 23.6KiB energy 8 3.30s 0.6% 413ms 49.6MiB 4.5% 6.20MiB ene_ops: nonlocal 8 829ms 0.1% 104ms 964KiB 0.1% 120KiB ene_ops: xc 8 62.8ms 0.0% 7.85ms 38.2MiB 3.4% 4.77MiB ene_ops: kinetic 8 25.2ms 0.0% 3.15ms 265KiB 0.0% 33.1KiB ene_ops: hartree 8 1.45ms 0.0% 181μs 2.13MiB 0.2% 272KiB ene_ops: local 8 424μs 0.0% 53.0μs 460KiB 0.0% 57.5KiB KerkerDosMixing 8 1.77s 0.3% 221ms 45.2MiB 4.1% 5.65MiB KerkerMixing 8 1.33s 0.2% 166ms 44.7MiB 4.0% 5.58MiB enforce_real! 16 1.02ms 0.0% 63.5μs 6.75KiB 0.0% 432B compute_density 8 1.72s 0.3% 216ms 6.51MiB 0.6% 834KiB symmetrize_ρ 8 76.3ms 0.0% 9.54ms 4.65MiB 0.4% 596KiB Anderson acceleration 7 1.50s 0.3% 214ms 6.68MiB 0.6% 0.95MiB ortho_qr 12 1.46ms 0.0% 122μs 670KiB 0.1% 55.8KiB compute_forces 1 5.18s 0.9% 5.18s 61.9MiB 5.6% 61.9MiB forces: local 1 65.4ms 0.0% 65.4ms 489KiB 0.0% 489KiB forces: xc 1 45.5ms 0.0% 45.5ms 5.16MiB 0.5% 5.16MiB forces: nonlocal 1 3.46ms 0.0% 3.46ms 1.57MiB 0.1% 1.57MiB save_scfres 2 2.85s 0.5% 1.42s 2.77MiB 0.2% 1.39MiB PlaneWaveBasis 1 38.6ms 0.0% 38.6ms 3.26MiB 0.3% 3.26MiB Instantiation AtomicLocal 1 8.07ms 0.0% 8.07ms 465KiB 0.0% 465KiB enforce_real! 1 66.6μs 0.0% 66.6μs 384B 0.0% 384B Instantiation Xc 1 4.24ms 0.0% 4.24ms 558KiB 0.0% 558KiB enforce_real! 1 62.4μs 0.0% 62.4μs 384B 0.0% 384B Instantiation AtomicNonlocal 1 2.69ms 0.0% 2.69ms 1.01MiB 0.1% 1.01MiB Instantiation Ewald 1 523μs 0.0% 523μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 509μs 0.0% 509μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 144μs 0.0% 144μs 296KiB 0.0% 296KiB Instantiation Hartree 1 140μs 0.0% 140μs 54.8KiB 0.0% 54.8KiB enforce_real! 1 66.2μs 0.0% 66.2μs 432B 0.0% 432B Instantiation PspCorrection 1 37.9μs 0.0% 37.9μs 816B 0.0% 816B Instantiation Kinetic 1 37.0μs 0.0% 37.0μs 43.3KiB 0.0% 43.3KiB _check_kpoint_reduction 1 22.8μs 0.0% 22.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.67μs 0.0% 1.67μs 0.00B 0.0% 0.00B symmetry_operations 1 4.67ms 0.0% 4.67ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 96.5μs 0.0% 96.5μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 133μs 0.0% 66.4μs 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-rc1 Commit 228edd6610* (2025-07-12 20:11 UTC) Build Info: Note: This is an unofficial build, please report bugs to the project responsible for this build and not to the Julia project unless you can reproduce the issue using official builds available at https://julialang.org 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_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_NyE4fs JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.16 Julia Version 1.12.0-rc1 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: 4.3.1+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: ┌ 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 -7.825337126699 -0.64 0.80 8.7 2.97s 2 -7.830780399535 -2.26 -1.09 0.80 1.0 1.23s 3 -7.832314266937 -2.81 -1.62 0.80 3.3 224ms 4 -7.832586654963 -3.56 -1.89 0.80 1.0 66.5ms 5 -7.832608740217 -4.66 -2.39 0.80 1.0 757ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 60.6s / 95.3% 3.27GiB / 96.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 50.9s 88.1% 50.9s 3.05GiB 96.4% 3.05GiB energy 1 14.8s 25.6% 14.8s 887MiB 27.4% 887MiB ene_ops: xc 1 2.83s 4.9% 2.83s 206MiB 6.4% 206MiB ene_ops: nonlocal 1 1.44s 2.5% 1.44s 114MiB 3.5% 114MiB ene_ops: hartree 1 568ms 1.0% 568ms 40.0MiB 1.2% 40.0MiB ene_ops: kinetic 1 504ms 0.9% 504ms 19.4MiB 0.6% 19.4MiB ene_ops: local 1 470μs 0.0% 470μs 1.49MiB 0.0% 1.49MiB compute_density 1 4.36s 7.5% 4.36s 228MiB 7.1% 228MiB symmetrize_ρ 1 1.26s 2.2% 1.26s 70.5MiB 2.2% 70.5MiB Instantiation AtomicNonlocal 1 3.59s 6.2% 3.59s 267MiB 8.3% 267MiB Instantiation AtomicLocal 1 3.39s 5.9% 3.39s 194MiB 6.0% 194MiB enforce_real! 1 560μs 0.0% 560μs 384B 0.0% 384B Instantiation Ewald 1 2.90s 5.0% 2.90s 195MiB 6.0% 195MiB precomp: Ewald 1 1.72s 3.0% 1.72s 61.0MiB 1.9% 61.0MiB Instantiation Xc 1 2.44s 4.2% 2.44s 203MiB 6.3% 203MiB Instantiation Hartree 1 795ms 1.4% 795ms 71.6MiB 2.2% 71.6MiB enforce_real! 1 418μs 0.0% 418μs 432B 0.0% 432B Instantiation PspCorrection 1 556ms 1.0% 556ms 41.0MiB 1.3% 41.0MiB Instantiation Kinetic 1 474ms 0.8% 474ms 32.5MiB 1.0% 32.5MiB build_kpoints 1 2.24ms 0.0% 2.24ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 198μs 0.0% 198μs 8.80KiB 0.0% 8.80KiB _check_kpoint_reduction 1 28.9μs 0.0% 28.9μs 0.00B 0.0% 0.00B self_consistent_field 1 5.27s 9.1% 5.27s 101MiB 3.1% 101MiB energy_hamiltonian 6 3.58s 6.2% 596ms 20.9MiB 0.6% 3.49MiB ene_ops 6 2.88s 5.0% 480ms 15.2MiB 0.5% 2.53MiB ene_ops: xc 6 2.03s 3.5% 338ms 7.00MiB 0.2% 1.17MiB ene_ops: hartree 6 5.10ms 0.0% 850μs 6.36MiB 0.2% 1.06MiB ene_ops: local 6 1.05ms 0.0% 174μs 1.28MiB 0.0% 219KiB ene_ops: nonlocal 6 562μs 0.0% 93.6μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 522μs 0.0% 87.0μs 83.5KiB 0.0% 13.9KiB energy 5 838ms 1.5% 168ms 12.3MiB 0.4% 2.45MiB ene_ops: xc 5 18.1ms 0.0% 3.63ms 5.40MiB 0.2% 1.08MiB ene_ops: hartree 5 4.35ms 0.0% 870μs 5.30MiB 0.2% 1.06MiB ene_ops: local 5 932μs 0.0% 186μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 609μs 0.0% 122μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 567μs 0.0% 113μs 75.2KiB 0.0% 15.0KiB LOBPCG 15 404ms 0.7% 27.0ms 37.0MiB 1.1% 2.47MiB DftHamiltonian multiplication 60 331ms 0.6% 5.52ms 7.59MiB 0.2% 129KiB local+kinetic 523 183ms 0.3% 350μs 286KiB 0.0% 560B nonlocal 60 2.38ms 0.0% 39.7μs 332KiB 0.0% 5.54KiB ortho! X vs Y 75 19.3ms 0.0% 258μs 6.48MiB 0.2% 88.4KiB ortho! 143 10.7ms 0.0% 74.7μs 3.26MiB 0.1% 23.4KiB rayleigh_ritz 45 11.2ms 0.0% 248μs 2.65MiB 0.1% 60.3KiB ortho! 45 2.72ms 0.0% 60.4μs 721KiB 0.0% 16.0KiB Update residuals 60 3.11ms 0.0% 51.8μs 3.33MiB 0.1% 56.8KiB preconditioning 60 1.96ms 0.0% 32.7μs 7.45KiB 0.0% 127B ortho! 15 1.52ms 0.0% 102μs 301KiB 0.0% 20.0KiB save_scfres 5 363ms 0.6% 72.5ms 2.20MiB 0.1% 451KiB compute_density 5 61.6ms 0.1% 12.3ms 7.47MiB 0.2% 1.49MiB symmetrize_ρ 5 46.0ms 0.1% 9.19ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 15.0ms 0.0% 3.00ms 9.42MiB 0.3% 1.88MiB KerkerMixing 5 14.2ms 0.0% 2.84ms 8.99MiB 0.3% 1.80MiB enforce_real! 5 1.25ms 0.0% 250μs 2.11KiB 0.0% 432B Anderson acceleration 4 3.72ms 0.0% 931μs 2.68MiB 0.1% 685KiB ortho_qr 3 567μs 0.0% 189μs 443KiB 0.0% 148KiB save_scfres 2 1.33s 2.3% 664ms 9.76MiB 0.3% 4.88MiB PlaneWaveBasis 1 272ms 0.5% 272ms 6.41MiB 0.2% 6.41MiB Instantiation AtomicLocal 1 2.57ms 0.0% 2.57ms 2.10MiB 0.1% 2.10MiB enforce_real! 1 242μs 0.0% 242μs 384B 0.0% 384B Instantiation Ewald 1 1.16ms 0.0% 1.16ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.15ms 0.0% 1.15ms 1.98KiB 0.0% 1.98KiB build_kpoints 1 993μs 0.0% 993μs 1.16MiB 0.0% 1.16MiB Instantiation AtomicNonlocal 1 749μs 0.0% 749μs 735KiB 0.0% 735KiB Instantiation Hartree 1 404μs 0.0% 404μs 218KiB 0.0% 218KiB enforce_real! 1 249μs 0.0% 249μs 432B 0.0% 432B Instantiation Xc 1 49.9μs 0.0% 49.9μs 736B 0.0% 736B Instantiation Kinetic 1 40.5μs 0.0% 40.5μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 17.3μs 0.0% 17.3μs 896B 0.0% 896B _check_kpoint_reduction 1 12.1μs 0.0% 12.1μs 0.00B 0.0% 0.00B Instantiation Entropy 1 950ns 0.0% 950ns 0.00B 0.0% 0.00B symmetry_operations 1 10.3ms 0.0% 10.3ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 100μs 0.0% 100μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 237μs 0.0% 237μs 384B 0.0% 384B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 13m30.8s Testing AiidaDFTK tests passed Testing completed after 859.95s PkgEval succeeded after 1844.51s