Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.140 (fac1ce7906*) started at 2025-03-02T16:53:08.064 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 7.92s ################################################################################ # 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... 8315.0 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 9 seconds. 29 already precompiled. [47edcb42] + ADTypes v1.13.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.2.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.18.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.2 [23470ee3] + Brillouin v0.5.20 [d360d2e6] + ChainRulesCore v1.25.1 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.16.0 [b0b7db55] + ComponentArrays v0.15.25 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.5.8 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.9 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.20 [6bd331d2] + DftFunctionals v0.3.0 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.6.42 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.3 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.0 [7a1cc6ca] + FFTW v1.8.1 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.13.0 [6a86dc24] + FiniteDiff v2.27.0 [f6369f11] + ForwardDiff v0.10.38 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [615f187c] + IfElse v0.1.1 [18e54dd8] + IntegerMathUtils v0.1.2 [a98d9a8b] + Interpolations v0.15.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 [033835bb] + JLD2 v0.5.11 [692b3bcd] + JLLWrappers v1.7.0 [0f8b85d8] + JSON3 v1.14.1 [0b1a1467] + KrylovKit v0.9.5 [66e17ffc] + Libxc v0.3.18 [d3d80556] + LineSearches v7.3.0 [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 v0.5.15 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.8.3 [77ba4419] + NaNMath v1.1.2 [6fe1bfb0] + OffsetArrays v1.15.0 [429524aa] + Optim v1.11.0 [bac558e1] + OrderedCollections v1.8.0 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.1 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.0.18 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 [27ebfcd6] + Primes v0.5.6 ⌅ [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 v2.2.6 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.0 [f761d5c5] + Spglib v0.9.4 [aedffcd0] + Static v1.1.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.0 [2913bbd2] + StatsBase v0.34.4 [6ec83bb0] + 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[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 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 v2024.12.31 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.5+0 [458c3c95] + OpenSSL_jll v3.0.16+0 [bea87d4a] + SuiteSparse_jll v7.8.3+2 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.12.0+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 24.88s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 627.3s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_A1jRLt/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.9 [ffbed154] DocStringExtensions v0.9.3 [f67ccb44] HDF5 v0.17.2 [033835bb] JLD2 v0.5.11 [0f8b85d8] JSON3 v1.14.1 [e6f89c97] LoggingExtras v1.1.0 [da04e1cc] MPI v0.20.22 [aea7be01] PrecompileTools v1.2.1 [90137ffa] StaticArrays v1.9.13 [a759f4b9] TimerOutputs v0.5.28 [1986cc42] Unitful v1.22.0 [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_A1jRLt/Manifest.toml` [47edcb42] ADTypes v1.13.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.2.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.18.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.2 [23470ee3] Brillouin v0.5.20 [d360d2e6] ChainRulesCore v1.25.1 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.16.0 [b0b7db55] ComponentArrays v0.15.25 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.5.8 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.9 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.20 [6bd331d2] DftFunctionals v0.3.0 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.6.42 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.3 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.0 [7a1cc6ca] FFTW v1.8.1 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.13.0 [6a86dc24] FiniteDiff v2.27.0 [f6369f11] ForwardDiff v0.10.38 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [615f187c] IfElse v0.1.1 [18e54dd8] IntegerMathUtils v0.1.2 [a98d9a8b] Interpolations v0.15.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 [033835bb] JLD2 v0.5.11 [692b3bcd] JLLWrappers v1.7.0 [0f8b85d8] JSON3 v1.14.1 [0b1a1467] KrylovKit v0.9.5 [66e17ffc] Libxc v0.3.18 [d3d80556] LineSearches v7.3.0 [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 v0.5.15 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.8.3 [77ba4419] NaNMath v1.1.2 [6fe1bfb0] OffsetArrays v1.15.0 [429524aa] Optim v1.11.0 [bac558e1] OrderedCollections v1.8.0 [65ce6f38] PackageExtensionCompat v1.0.2 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.1 [7b2266bf] PeriodicTable v1.2.1 [eebad327] PkgVersion v0.3.3 [f27b6e38] Polynomials v4.0.18 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 [27ebfcd6] Primes v0.5.6 ⌅ [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 v2.2.6 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.0 [f761d5c5] Spglib v0.9.4 [aedffcd0] Static v1.1.1 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.13 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.0 [2913bbd2] StatsBase v0.34.4 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.28 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v0.12.0+0 [76a88914] CUDA_Runtime_jll v0.16.0+0 [f5851436] FFTW_jll v3.3.10+3 [0234f1f7] HDF5_jll v1.14.5+0 [e33a78d0] Hwloc_jll v2.12.0+0 [1d5cc7b8] IntelOpenMP_jll v2025.0.4+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v6.1.0+2 [a56a6d9d] Libxc_jll v6.1.0+0 [856f044c] MKL_jll v2025.0.1+1 [7cb0a576] MPICH_jll v4.3.0+0 [f1f71cc9] MPItrampoline_jll v5.5.2+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.7+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.13.6+1 [477f73a3] libaec_jll v1.1.3+0 [1317d2d5] oneTBB_jll v2022.0.0+0 ⌅ [ac4a9f1e] 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 v1.7.0 [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 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 v2024.12.31 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.5+0 [458c3c95] OpenSSL_jll v3.0.16+0 [bea87d4a] SuiteSparse_jll v7.8.3+2 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.12.0+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... Precompiling packages... 10446.5 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 11 seconds. 22 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/fpkCG/src/pseudo/load_psp.jl:89 ┌ 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/fpkCG/src/pseudo/load_psp.jl:89 ┌ 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/fpkCG/src/pseudo/load_psp.jl:89 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/fpkCG/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 1.13.0-DEV.140 Commit fac1ce7906* (2025-02-26 20:24 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, 1 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_A1jRLt DFTK Version 0.7.9 Julia Version 1.13.0-DEV.140 libxc Version 6.0.0 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+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/85872a85ffbef674cf34f0cd9eb853f89e881692/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/85872a85ffbef674cf34f0cd9eb853f89e881692/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: ch4:ofi 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=ch4 --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: threadcomm ┌ 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/fpkCG/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 α Diag Δtime --- --------------- --------- --------- ------ ---- ---- ------ 1 -115.5037053478 0.21 1.250 0.80 5.3 95.4s 2 -116.7709679221 0.10 -0.16 1.500 0.80 2.0 95.1s 3 -117.1167992794 -0.46 -0.58 1.500 0.80 2.7 3.67s 4 -117.1408790665 -1.62 -0.82 1.500 0.80 2.0 254ms 5 -117.1542037314 -1.88 -1.18 1.500 0.80 2.0 106ms 6 -117.1563261652 -2.67 -1.44 1.500 0.80 1.7 79.3ms 7 -117.1564265795 -4.00 -1.98 1.500 0.80 1.0 84.6ms 8 -117.1564720949 -4.34 -2.61 1.500 0.80 1.0 72.6ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 246s / 86.4% 2.99GiB / 83.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 196s 92.0% 196s 2.31GiB 92.6% 2.31GiB save_scfres 8 62.9s 29.6% 7.87s 355MiB 13.9% 44.4MiB energy_hamiltonian 9 50.6s 23.8% 5.62s 372MiB 14.6% 41.3MiB ene_ops 9 45.3s 21.3% 5.03s 333MiB 13.1% 37.0MiB ene_ops: xc 9 13.5s 6.4% 1.50s 302MiB 11.8% 33.5MiB ene_ops: hartree 9 746ms 0.4% 82.9ms 20.0MiB 0.8% 2.22MiB ene_ops: kinetic 9 244ms 0.1% 27.1ms 248KiB 0.0% 27.6KiB ene_ops: nonlocal 9 2.12ms 0.0% 236μs 770KiB 0.0% 85.6KiB ene_ops: local 9 861μs 0.0% 95.7μs 521KiB 0.0% 57.9KiB LOBPCG 48 28.0s 13.2% 584ms 317MiB 12.4% 6.61MiB ortho! X vs Y 164 7.22s 3.4% 44.0ms 67.8MiB 2.7% 424KiB ortho! 318 15.4ms 0.0% 48.4μs 5.59MiB 0.2% 18.0KiB DftHamiltonian multiplication 154 5.28s 2.5% 34.3ms 45.3MiB 1.8% 301KiB nonlocal 154 1.66s 0.8% 10.8ms 2.86MiB 0.1% 19.0KiB local+kinetic 1.76k 1.61s 0.8% 914μs 22.6MiB 0.9% 13.1KiB preconditioning 154 1.50s 0.7% 9.71ms 32.9MiB 1.3% 219KiB Update residuals 154 1.45s 0.7% 9.41ms 60.5MiB 2.4% 403KiB rayleigh_ritz 106 37.0ms 0.0% 349μs 7.65MiB 0.3% 73.9KiB ortho! 106 3.92ms 0.0% 37.0μs 1.30MiB 0.1% 12.6KiB ortho! 48 4.05ms 0.0% 84.4μs 768KiB 0.0% 16.0KiB energy 8 8.43s 4.0% 1.05s 75.6MiB 3.0% 9.45MiB ene_ops: nonlocal 8 1.58s 0.7% 198ms 27.2MiB 1.1% 3.40MiB ene_ops: xc 8 63.1ms 0.0% 7.88ms 38.2MiB 1.5% 4.77MiB ene_ops: hartree 8 1.99ms 0.0% 249μs 2.13MiB 0.1% 272KiB ene_ops: kinetic 8 1.48ms 0.0% 185μs 212KiB 0.0% 26.4KiB ene_ops: local 8 672μs 0.0% 84.0μs 463KiB 0.0% 57.9KiB KerkerDosMixing 8 3.61s 1.7% 451ms 95.9MiB 3.8% 12.0MiB KerkerMixing 8 2.31s 1.1% 289ms 88.4MiB 3.5% 11.1MiB enforce_real! 16 476μs 0.0% 29.8μs 24.8KiB 0.0% 1.55KiB Anderson acceleration 7 3.35s 1.6% 478ms 82.4MiB 3.2% 11.8MiB compute_density 8 2.95s 1.4% 368ms 8.41MiB 0.3% 1.05MiB symmetrize_ρ 8 146ms 0.1% 18.3ms 6.76MiB 0.3% 865KiB ortho_qr 12 1.89ms 0.0% 157μs 670KiB 0.0% 55.8KiB compute_forces 1 10.6s 5.0% 10.6s 70.0MiB 2.7% 70.0MiB forces: local 1 120ms 0.1% 120ms 503KiB 0.0% 503KiB forces: xc 1 15.9ms 0.0% 15.9ms 5.18MiB 0.2% 5.18MiB forces: nonlocal 1 5.92ms 0.0% 5.92ms 1.57MiB 0.1% 1.57MiB save_scfres 2 6.31s 3.0% 3.15s 115MiB 4.5% 57.5MiB PlaneWaveBasis 1 57.5ms 0.0% 57.5ms 3.31MiB 0.1% 3.31MiB Instantiation AtomicLocal 1 13.4ms 0.0% 13.4ms 483KiB 0.0% 483KiB enforce_real! 1 35.8μs 0.0% 35.8μs 1.55KiB 0.0% 1.55KiB Instantiation Xc 1 8.71ms 0.0% 8.71ms 576KiB 0.0% 576KiB enforce_real! 1 31.1μs 0.0% 31.1μs 1.55KiB 0.0% 1.55KiB Instantiation AtomicNonlocal 1 4.90ms 0.0% 4.90ms 1.01MiB 0.0% 1.01MiB Instantiation Ewald 1 810μs 0.0% 810μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 784μs 0.0% 784μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 230μs 0.0% 230μs 296KiB 0.0% 296KiB Instantiation Hartree 1 166μs 0.0% 166μs 82.4KiB 0.0% 82.4KiB enforce_real! 1 34.6μs 0.0% 34.6μs 1.55KiB 0.0% 1.55KiB Instantiation PspCorrection 1 87.3μs 0.0% 87.3μs 928B 0.0% 928B Instantiation Kinetic 1 51.3μs 0.0% 51.3μs 43.2KiB 0.0% 43.2KiB _check_kpoint_reduction 1 31.9μs 0.0% 31.9μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.59μs 0.0% 3.59μs 0.00B 0.0% 0.00B symmetry_operations 1 7.65ms 0.0% 7.65ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 174μs 0.0% 174μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 102μs 0.0% 50.9μs 3.09KiB 0.0% 1.55KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/fpkCG/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 1.13.0-DEV.140 Commit fac1ce7906* (2025-02-26 20:24 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, 1 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_A1jRLt DFTK Version 0.7.9 Julia Version 1.13.0-DEV.140 libxc Version 6.0.0 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+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/85872a85ffbef674cf34f0cd9eb853f89e881692/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/85872a85ffbef674cf34f0cd9eb853f89e881692/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: ch4:ofi 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=ch4 --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: threadcomm ┌ 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/fpkCG/src/pseudo/load_psp.jl:89 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 -7.825294783195 -0.64 0.80 8.3 7.19s 2 -7.831055460396 -2.24 -1.12 0.80 1.0 3.41s 3 -7.832269213045 -2.92 -1.57 0.80 3.7 176ms 4 -7.832331351735 -4.21 -1.61 0.80 1.0 107ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 123s / 95.2% 3.42GiB / 94.8% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 103s 88.3% 103s 3.06GiB 94.4% 3.06GiB energy 1 41.7s 35.5% 41.7s 1.11GiB 34.2% 1.11GiB ene_ops: xc 1 7.77s 6.6% 7.77s 397MiB 12.0% 397MiB ene_ops: nonlocal 1 2.16s 1.8% 2.16s 97.6MiB 2.9% 97.6MiB ene_ops: hartree 1 865ms 0.7% 865ms 37.4MiB 1.1% 37.4MiB ene_ops: kinetic 1 794ms 0.7% 794ms 16.7MiB 0.5% 16.7MiB ene_ops: local 1 76.0ms 0.1% 76.0ms 1.49MiB 0.0% 1.49MiB compute_density 1 7.54s 6.4% 7.54s 218MiB 6.6% 218MiB symmetrize_ρ 1 2.40s 2.0% 2.40s 64.7MiB 1.9% 64.7MiB Instantiation AtomicNonlocal 1 5.95s 5.1% 5.95s 190MiB 5.7% 190MiB Instantiation AtomicLocal 1 5.86s 5.0% 5.86s 178MiB 5.4% 178MiB enforce_real! 1 149μs 0.0% 149μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 4.87s 4.2% 4.87s 164MiB 5.0% 164MiB precomp: Ewald 1 2.96s 2.5% 2.96s 50.1MiB 1.5% 50.1MiB Instantiation Xc 1 4.17s 3.6% 4.17s 182MiB 5.5% 182MiB Instantiation Hartree 1 1.73s 1.5% 1.73s 90.4MiB 2.7% 90.4MiB enforce_real! 1 117μs 0.0% 117μs 2.02KiB 0.0% 2.02KiB Instantiation Kinetic 1 824ms 0.7% 824ms 27.8MiB 0.8% 27.8MiB Instantiation PspCorrection 1 577ms 0.5% 577ms 16.9MiB 0.5% 16.9MiB build_kpoints 1 3.07ms 0.0% 3.07ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 220μs 0.0% 220μs 7.25KiB 0.0% 7.25KiB _check_kpoint_reduction 1 20.8μs 0.0% 20.8μs 0.00B 0.0% 0.00B self_consistent_field 1 10.9s 9.3% 10.9s 132MiB 4.0% 132MiB energy_hamiltonian 5 6.67s 5.7% 1.33s 52.2MiB 1.6% 10.4MiB ene_ops 5 6.67s 5.7% 1.33s 47.8MiB 1.4% 9.57MiB ene_ops: xc 5 4.01s 3.4% 802ms 41.0MiB 1.2% 8.20MiB ene_ops: hartree 5 6.45ms 0.0% 1.29ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 956μs 0.0% 191μs 1.07MiB 0.0% 219KiB ene_ops: kinetic 5 708μs 0.0% 142μs 56.0KiB 0.0% 11.2KiB ene_ops: nonlocal 5 705μs 0.0% 141μs 100KiB 0.0% 19.9KiB energy 4 2.62s 2.2% 656ms 9.86MiB 0.3% 2.46MiB ene_ops: xc 4 20.8ms 0.0% 5.19ms 4.32MiB 0.1% 1.08MiB ene_ops: hartree 4 4.19ms 0.0% 1.05ms 4.24MiB 0.1% 1.06MiB ene_ops: nonlocal 4 745μs 0.0% 186μs 100KiB 0.0% 24.9KiB ene_ops: local 4 740μs 0.0% 185μs 875KiB 0.0% 219KiB ene_ops: kinetic 4 657μs 0.0% 164μs 50.2KiB 0.0% 12.6KiB LOBPCG 12 783ms 0.7% 65.2ms 35.6MiB 1.1% 2.97MiB DftHamiltonian multiplication 54 344ms 0.3% 6.37ms 6.78MiB 0.2% 129KiB local+kinetic 456 309ms 0.3% 678μs 235KiB 0.0% 528B nonlocal 54 4.45ms 0.0% 82.4μs 291KiB 0.0% 5.38KiB ortho! X vs Y 72 20.5ms 0.0% 284μs 4.34MiB 0.1% 61.8KiB ortho! 139 7.68ms 0.0% 55.2μs 1.52MiB 0.0% 11.2KiB rayleigh_ritz 42 14.9ms 0.0% 356μs 1.96MiB 0.1% 47.8KiB ortho! 42 2.13ms 0.0% 50.8μs 337KiB 0.0% 8.02KiB Update residuals 54 4.87ms 0.0% 90.2μs 2.93MiB 0.1% 55.6KiB preconditioning 54 4.86ms 0.0% 90.0μs 212KiB 0.0% 3.93KiB ortho! 12 1.19ms 0.0% 100μs 149KiB 0.0% 12.4KiB save_scfres 4 710ms 0.6% 178ms 15.1MiB 0.5% 3.78MiB compute_density 4 94.5ms 0.1% 23.6ms 6.25MiB 0.2% 1.56MiB symmetrize_ρ 4 74.8ms 0.1% 18.7ms 4.97MiB 0.1% 1.24MiB KerkerDosMixing 4 16.3ms 0.0% 4.07ms 8.37MiB 0.3% 2.09MiB KerkerMixing 4 15.7ms 0.0% 3.93ms 8.04MiB 0.2% 2.01MiB enforce_real! 4 449μs 0.0% 112μs 8.06KiB 0.0% 2.02KiB Anderson acceleration 3 2.24ms 0.0% 748μs 1.51MiB 0.0% 514KiB ortho_qr 3 837μs 0.0% 279μs 443KiB 0.0% 148KiB save_scfres 2 2.49s 2.1% 1.24s 46.0MiB 1.4% 23.0MiB PlaneWaveBasis 1 257ms 0.2% 257ms 6.52MiB 0.2% 6.52MiB Instantiation AtomicLocal 1 4.44ms 0.0% 4.44ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 125μs 0.0% 125μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 1.98ms 0.0% 1.98ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.96ms 0.0% 1.96ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.26ms 0.0% 1.26ms 738KiB 0.0% 738KiB build_kpoints 1 828μs 0.0% 828μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 466μs 0.0% 466μs 328KiB 0.0% 328KiB enforce_real! 1 133μs 0.0% 133μs 2.02KiB 0.0% 2.02KiB Instantiation Xc 1 92.7μs 0.0% 92.7μs 848B 0.0% 848B Instantiation Kinetic 1 54.3μs 0.0% 54.3μs 69.3KiB 0.0% 69.3KiB Instantiation PspCorrection 1 35.5μs 0.0% 35.5μs 896B 0.0% 896B _check_kpoint_reduction 1 17.3μs 0.0% 17.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.86μs 0.0% 1.86μs 0.00B 0.0% 0.00B symmetry_operations 1 17.7ms 0.0% 17.7ms 75.4KiB 0.0% 75.4KiB _check_symmetries 1 145μs 0.0% 145μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 119μs 0.0% 119μs 2.02KiB 0.0% 2.02KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m47.2s Testing AiidaDFTK tests passed Testing completed after 691.14s PkgEval succeeded after 1379.41s