Package evaluation of AiidaDFTK on Julia 1.12.0-DEV.1805 (a080deafdd*) started at 2025-03-25T00:15:52.322 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.57s ################################################################################ # 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` [47edcb42] + ADTypes v1.14.0 [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 v7.18.0 [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 v0.7.11 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 [6bd331d2] + DftFunctionals v0.3.0 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.6.48 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.3 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.1 [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 [a98d9a8b] + Interpolations v0.15.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 [033835bb] + JLD2 v0.5.12 [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 v7.9.0 [77ba4419] + NaNMath v1.1.2 [6fe1bfb0] + OffsetArrays v1.16.0 [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 v4.0.19 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 ⌅ [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 v0.9.5 [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 [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 v0.12.1+1 [76a88914] + CUDA_Runtime_jll v0.16.1+0 [f5851436] + FFTW_jll v3.3.10+3 [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+1 [f1f71cc9] + MPItrampoline_jll v5.5.3+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.7+1 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.13.6+1 [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 v1.6.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [dc6e5ff7] + 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 v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.2.0 [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 v1.2.0+0 [deac9b47] + LibCURL_jll v8.6.0+0 [e37daf67] + LibGit2_jll v1.8.0+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+1 [14a3606d] + MozillaCACerts_jll v2024.11.26 [4536629a] + OpenBLAS_jll v0.3.28+3 [05823500] + OpenLibm_jll v0.8.1+3 [bea87d4a] + SuiteSparse_jll v7.8.0+1 [83775a58] + Zlib_jll v1.3.1+1 [8e850b90] + libblastrampoline_jll v5.11.2+0 [8e850ede] + nghttp2_jll v1.63.0+1 [3f19e933] + p7zip_jll v17.5.0+1 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 14.68s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 707.88s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_C0APLj/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.11 [ffbed154] DocStringExtensions v0.9.3 [f67ccb44] HDF5 v0.17.2 [033835bb] JLD2 v0.5.12 [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 v1.11.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.12.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_C0APLj/Manifest.toml` [47edcb42] ADTypes v1.14.0 [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 v7.18.0 [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 v0.7.11 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 [6bd331d2] DftFunctionals v0.3.0 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.6.48 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.3 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.1 [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 [a98d9a8b] Interpolations v0.15.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 [033835bb] JLD2 v0.5.12 [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 v7.9.0 [77ba4419] NaNMath v1.1.2 [6fe1bfb0] OffsetArrays v1.16.0 [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 v4.0.19 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 ⌅ [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 v0.9.5 [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 [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 v0.12.1+1 [76a88914] CUDA_Runtime_jll v0.16.1+0 [f5851436] FFTW_jll v3.3.10+3 [0234f1f7] HDF5_jll v1.14.6+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+1 [f1f71cc9] MPItrampoline_jll v5.5.3+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.7+1 [458c3c95] OpenSSL_jll v3.0.16+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 v1.6.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [dc6e5ff7] 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 v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.2.0 [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 v1.2.0+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.8.0+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+1 [14a3606d] MozillaCACerts_jll v2024.11.26 [4536629a] OpenBLAS_jll v0.3.28+3 [05823500] OpenLibm_jll v0.8.1+3 [bea87d4a] SuiteSparse_jll v7.8.0+1 [83775a58] Zlib_jll v1.3.1+1 [8e850b90] libblastrampoline_jll v5.11.2+0 [8e850ede] nghttp2_jll v1.63.0+1 [3f19e933] p7zip_jll v17.5.0+1 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/n2IL4/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/n2IL4/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/n2IL4/src/pseudo/load_psp.jl:89 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/n2IL4/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-DEV.1805 Commit a080deafdd* (2024-12-24 04:04 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) 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_C0APLj JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.12.0-DEV.1805 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+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: ┌ 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/n2IL4/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 -115.5015924140 0.21 1.250 0.80 5.7 81.5s 2 -116.7728914128 0.10 -0.16 1.500 0.80 2.0 75.6s 3 -117.1171008544 -0.46 -0.58 1.500 0.80 2.7 3.12s 4 -117.1407723509 -1.63 -0.82 1.500 0.80 2.0 512ms 5 -117.1541951389 -1.87 -1.18 1.500 0.80 2.0 94.3ms 6 -117.1562882973 -2.68 -1.41 1.500 0.80 1.7 132ms 7 -117.1564278598 -3.86 -1.99 1.500 0.80 1.2 96.7ms 8 -117.1564718583 -4.36 -2.62 1.500 0.80 1.0 82.9ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 210s / 83.9% 2.86GiB / 78.1% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 162s 91.7% 162s 2.06GiB 92.2% 2.06GiB save_scfres 8 48.9s 27.7% 6.12s 316MiB 13.8% 39.5MiB energy_hamiltonian 9 37.3s 21.1% 4.14s 362MiB 15.8% 40.3MiB ene_ops 9 31.5s 17.8% 3.50s 328MiB 14.3% 36.4MiB ene_ops: xc 9 11.4s 6.4% 1.26s 296MiB 12.9% 32.9MiB ene_ops: hartree 9 762ms 0.4% 84.7ms 17.7MiB 0.8% 1.97MiB ene_ops: kinetic 9 200ms 0.1% 22.2ms 241KiB 0.0% 26.8KiB ene_ops: nonlocal 9 2.40ms 0.0% 267μs 770KiB 0.0% 85.6KiB ene_ops: local 9 1.20ms 0.0% 134μs 521KiB 0.0% 57.9KiB LOBPCG 48 28.5s 16.1% 593ms 309MiB 13.5% 6.45MiB ortho! X vs Y 170 6.73s 3.8% 39.6ms 63.7MiB 2.8% 384KiB ortho! 333 16.5ms 0.0% 49.7μs 5.68MiB 0.2% 17.5KiB DftHamiltonian multiplication 157 5.68s 3.2% 36.2ms 64.6MiB 2.8% 421KiB local+kinetic 1.78k 1.86s 1.1% 1.04ms 44.0MiB 1.9% 25.3KiB nonlocal 157 1.75s 1.0% 11.1ms 2.88MiB 0.1% 18.8KiB preconditioning 157 1.49s 0.8% 9.50ms 29.9MiB 1.3% 195KiB Update residuals 157 1.48s 0.8% 9.40ms 52.4MiB 2.3% 342KiB rayleigh_ritz 109 41.5ms 0.0% 381μs 7.79MiB 0.3% 73.1KiB ortho! 109 3.93ms 0.0% 36.1μs 1.32MiB 0.1% 12.4KiB ortho! 48 3.31ms 0.0% 68.9μs 766KiB 0.0% 16.0KiB energy 8 5.84s 3.3% 730ms 72.4MiB 3.2% 9.05MiB ene_ops: nonlocal 8 1.83s 1.0% 229ms 24.5MiB 1.1% 3.07MiB ene_ops: xc 8 147ms 0.1% 18.4ms 38.2MiB 1.7% 4.77MiB ene_ops: hartree 8 2.77ms 0.0% 346μs 2.13MiB 0.1% 273KiB ene_ops: kinetic 8 1.79ms 0.0% 224μs 212KiB 0.0% 26.4KiB ene_ops: local 8 1.08ms 0.0% 135μs 463KiB 0.0% 57.9KiB KerkerDosMixing 8 3.84s 2.2% 480ms 85.7MiB 3.7% 10.7MiB KerkerMixing 8 3.09s 1.7% 386ms 78.5MiB 3.4% 9.81MiB enforce_real! 16 567μs 0.0% 35.5μs 24.8KiB 0.0% 1.55KiB compute_density 8 3.06s 1.7% 383ms 8.34MiB 0.4% 1.04MiB symmetrize_ρ 8 156ms 0.1% 19.5ms 6.70MiB 0.3% 858KiB Anderson acceleration 7 2.93s 1.7% 419ms 73.4MiB 3.2% 10.5MiB ortho_qr 12 2.20ms 0.0% 183μs 670KiB 0.0% 55.8KiB compute_forces 1 8.72s 4.9% 8.72s 65.6MiB 2.9% 65.6MiB forces: local 1 111ms 0.1% 111ms 540KiB 0.0% 540KiB forces: xc 1 71.1ms 0.0% 71.1ms 5.16MiB 0.2% 5.16MiB forces: nonlocal 1 6.49ms 0.0% 6.49ms 1.57MiB 0.1% 1.57MiB save_scfres 2 5.81s 3.3% 2.90s 110MiB 4.8% 54.8MiB PlaneWaveBasis 1 56.7ms 0.0% 56.7ms 3.34MiB 0.1% 3.34MiB Instantiation AtomicLocal 1 13.7ms 0.0% 13.7ms 523KiB 0.0% 523KiB enforce_real! 1 33.5μs 0.0% 33.5μs 1.55KiB 0.0% 1.55KiB Instantiation Xc 1 7.91ms 0.0% 7.91ms 559KiB 0.0% 559KiB enforce_real! 1 34.9μs 0.0% 34.9μs 1.55KiB 0.0% 1.55KiB Instantiation AtomicNonlocal 1 4.93ms 0.0% 4.93ms 1.01MiB 0.0% 1.01MiB Instantiation Ewald 1 841μs 0.0% 841μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 816μs 0.0% 816μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 271μs 0.0% 271μs 296KiB 0.0% 296KiB Instantiation Hartree 1 147μs 0.0% 147μs 82.4KiB 0.0% 82.4KiB enforce_real! 1 29.4μs 0.0% 29.4μs 1.55KiB 0.0% 1.55KiB Instantiation PspCorrection 1 45.6μs 0.0% 45.6μs 1.20KiB 0.0% 1.20KiB Instantiation Kinetic 1 38.5μs 0.0% 38.5μs 43.2KiB 0.0% 43.2KiB _check_kpoint_reduction 1 28.2μs 0.0% 28.2μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.10μs 0.0% 3.10μs 0.00B 0.0% 0.00B symmetry_operations 1 7.58ms 0.0% 7.58ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 140μs 0.0% 140μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 60.7μs 0.0% 30.3μs 3.09KiB 0.0% 1.55KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/n2IL4/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-DEV.1805 Commit a080deafdd* (2024-12-24 04:04 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) 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_C0APLj JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.12.0-DEV.1805 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+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: ┌ 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/n2IL4/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 -7.825265390082 -0.64 0.80 8.7 5.42s 2 -7.831042239470 -2.24 -1.12 0.80 1.0 2.25s 3 -7.832264814247 -2.91 -1.57 0.80 3.3 216ms 4 -7.832317005695 -4.28 -1.60 0.80 1.0 125ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 104s / 93.6% 3.06GiB / 88.5% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 86.8s 89.1% 86.8s 2.56GiB 94.5% 2.56GiB energy 1 28.5s 29.3% 28.5s 918MiB 33.1% 918MiB ene_ops: xc 1 7.69s 7.9% 7.69s 375MiB 13.5% 375MiB ene_ops: nonlocal 1 2.31s 2.4% 2.31s 89.4MiB 3.2% 89.4MiB ene_ops: hartree 1 788ms 0.8% 788ms 34.7MiB 1.3% 34.7MiB ene_ops: kinetic 1 740ms 0.8% 740ms 15.2MiB 0.5% 15.2MiB ene_ops: local 1 2.16ms 0.0% 2.16ms 1.49MiB 0.1% 1.49MiB compute_density 1 7.24s 7.4% 7.24s 193MiB 7.0% 193MiB symmetrize_ρ 1 2.17s 2.2% 2.17s 58.8MiB 2.1% 58.8MiB Instantiation AtomicNonlocal 1 5.58s 5.7% 5.58s 178MiB 6.4% 178MiB Instantiation AtomicLocal 1 5.45s 5.6% 5.45s 163MiB 5.9% 163MiB enforce_real! 1 156μs 0.0% 156μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 5.01s 5.1% 5.01s 147MiB 5.3% 147MiB precomp: Ewald 1 2.97s 3.0% 2.97s 40.5MiB 1.5% 40.5MiB Instantiation Xc 1 4.07s 4.2% 4.07s 177MiB 6.4% 177MiB Instantiation Hartree 1 1.56s 1.6% 1.56s 77.0MiB 2.8% 77.0MiB enforce_real! 1 141μs 0.0% 141μs 2.02KiB 0.0% 2.02KiB Instantiation Kinetic 1 882ms 0.9% 882ms 24.2MiB 0.9% 24.2MiB Instantiation PspCorrection 1 588ms 0.6% 588ms 15.6MiB 0.6% 15.6MiB build_kpoints 1 3.56ms 0.0% 3.56ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 257μs 0.0% 257μs 7.17KiB 0.0% 7.17KiB _check_kpoint_reduction 1 22.0μs 0.0% 22.0μs 0.00B 0.0% 0.00B self_consistent_field 1 8.06s 8.3% 8.06s 105MiB 3.8% 105MiB energy_hamiltonian 5 5.27s 5.4% 1.05s 31.4MiB 1.1% 6.28MiB ene_ops 5 5.24s 5.4% 1.05s 27.1MiB 1.0% 5.41MiB ene_ops: xc 5 3.72s 3.8% 743ms 20.2MiB 0.7% 4.04MiB ene_ops: hartree 5 53.8ms 0.1% 10.8ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 2.42ms 0.0% 484μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 1.03ms 0.0% 207μs 100KiB 0.0% 19.9KiB ene_ops: kinetic 5 981μs 0.0% 196μs 56.0KiB 0.0% 11.2KiB energy 4 1.45s 1.5% 362ms 9.86MiB 0.4% 2.46MiB ene_ops: xc 4 24.3ms 0.0% 6.08ms 4.32MiB 0.2% 1.08MiB ene_ops: hartree 4 5.92ms 0.0% 1.48ms 4.24MiB 0.2% 1.06MiB ene_ops: local 4 1.61ms 0.0% 403μs 875KiB 0.0% 219KiB ene_ops: kinetic 4 802μs 0.0% 200μs 50.2KiB 0.0% 12.6KiB ene_ops: nonlocal 4 756μs 0.0% 189μs 100KiB 0.0% 24.9KiB save_scfres 4 705ms 0.7% 176ms 14.7MiB 0.5% 3.67MiB LOBPCG 12 483ms 0.5% 40.3ms 29.7MiB 1.1% 2.48MiB DftHamiltonian multiplication 54 408ms 0.4% 7.56ms 6.86MiB 0.2% 130KiB local+kinetic 455 351ms 0.4% 772μs 320KiB 0.0% 720B nonlocal 54 4.85ms 0.0% 89.8μs 290KiB 0.0% 5.37KiB ortho! X vs Y 72 20.7ms 0.0% 287μs 4.29MiB 0.2% 61.1KiB ortho! 137 7.60ms 0.0% 55.5μs 1.48MiB 0.1% 11.1KiB rayleigh_ritz 42 15.7ms 0.0% 374μs 1.95MiB 0.1% 47.4KiB ortho! 42 1.86ms 0.0% 44.3μs 334KiB 0.0% 7.94KiB Update residuals 54 6.42ms 0.0% 119μs 2.92MiB 0.1% 55.5KiB preconditioning 54 5.59ms 0.0% 104μs 212KiB 0.0% 3.93KiB ortho! 12 1.27ms 0.0% 106μs 148KiB 0.0% 12.4KiB compute_density 4 114ms 0.1% 28.6ms 6.24MiB 0.2% 1.56MiB symmetrize_ρ 4 89.7ms 0.1% 22.4ms 4.97MiB 0.2% 1.24MiB KerkerDosMixing 4 22.4ms 0.0% 5.61ms 8.37MiB 0.3% 2.09MiB KerkerMixing 4 21.3ms 0.0% 5.33ms 8.04MiB 0.3% 2.01MiB enforce_real! 4 554μs 0.0% 138μs 8.06KiB 0.0% 2.02KiB Anderson acceleration 3 3.49ms 0.0% 1.16ms 1.50MiB 0.1% 513KiB ortho_qr 3 876μs 0.0% 292μs 443KiB 0.0% 148KiB save_scfres 2 2.29s 2.3% 1.14s 41.2MiB 1.5% 20.6MiB PlaneWaveBasis 1 253ms 0.3% 253ms 6.52MiB 0.2% 6.52MiB Instantiation AtomicLocal 1 4.69ms 0.0% 4.69ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 135μs 0.0% 135μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 2.03ms 0.0% 2.03ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 2.00ms 0.0% 2.00ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.47ms 0.0% 1.47ms 738KiB 0.0% 738KiB build_kpoints 1 1.10ms 0.0% 1.10ms 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 564μs 0.0% 564μs 328KiB 0.0% 328KiB enforce_real! 1 138μs 0.0% 138μs 2.02KiB 0.0% 2.02KiB Instantiation Xc 1 92.7μs 0.0% 92.7μs 848B 0.0% 848B Instantiation PspCorrection 1 59.3μs 0.0% 59.3μs 896B 0.0% 896B Instantiation Kinetic 1 57.1μs 0.0% 57.1μs 69.3KiB 0.0% 69.3KiB _check_kpoint_reduction 1 19.6μs 0.0% 19.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.41μs 0.0% 1.41μs 0.00B 0.0% 0.00B symmetry_operations 1 17.4ms 0.0% 17.4ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 158μs 0.0% 158μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 136μs 0.0% 136μs 2.02KiB 0.0% 2.02KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 9m15.5s Testing AiidaDFTK tests passed Testing completed after 648.76s PkgEval succeeded after 1400.63s