Package evaluation of AiidaDFTK on Julia 1.11.4 (a71dd056e0*) started at 2025-04-08T20:52:30.318 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.31s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.11/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.11/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 v0.2.4 [23470ee3] + Brillouin v0.5.21 [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 v0.15.26 [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 v0.6.50 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.4 [4e289a0a] + EnumX v1.0.5 [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 v1.14.2 [0b1a1467] + KrylovKit v0.9.5 [66e17ffc] + Libxc v0.3.19 [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 v7.9.1 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.16.0 [429524aa] + Optim v1.12.0 [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 v2.2.7 [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 v3.3.11+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 v7.0.0+0 [a56a6d9d] + Libxc_jll v7.0.0+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+2 [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 [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 v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] + LibCURL_jll v8.6.0+0 [e37daf67] + LibGit2_jll v1.7.2+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.6+0 [14a3606d] + MozillaCACerts_jll v2023.12.12 [4536629a] + OpenBLAS_jll v0.3.27+1 [05823500] + OpenLibm_jll v0.8.5+0 [bea87d4a] + SuiteSparse_jll v7.7.0+0 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.59.0+0 [3f19e933] + p7zip_jll v17.4.0+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 11.89s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 642.41s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_KICZaX/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.11 [ffbed154] DocStringExtensions v0.9.4 [f67ccb44] HDF5 v0.17.2 [033835bb] JLD2 v0.5.12 [0f8b85d8] JSON3 v1.14.2 [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 v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_KICZaX/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 v0.2.4 [23470ee3] Brillouin v0.5.21 [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 v0.15.26 [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 v0.6.50 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.4 [4e289a0a] EnumX v1.0.5 [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 v1.14.2 [0b1a1467] KrylovKit v0.9.5 [66e17ffc] Libxc v0.3.19 [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 v7.9.1 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.16.0 [429524aa] Optim v1.12.0 [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 v2.2.7 [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 v3.3.11+0 [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 v7.0.0+0 [a56a6d9d] Libxc_jll v7.0.0+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+2 [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 [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 v1.11.0 [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 v1.11.0 [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 v1.1.1+0 [deac9b47] LibCURL_jll v8.6.0+0 [e37daf67] LibGit2_jll v1.7.2+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.6+0 [14a3606d] MozillaCACerts_jll v2023.12.12 [4536629a] OpenBLAS_jll v0.3.27+1 [05823500] OpenLibm_jll v0.8.5+0 [bea87d4a] SuiteSparse_jll v7.7.0+0 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.59.0+0 [3f19e933] p7zip_jll v17.4.0+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 AtomsBaseTesting... 4453.2 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 5 seconds. 20 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/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: -0.00013506632351935512 └ @ DFTK ~/.julia/packages/DFTK/n2IL4/src/terms/xc.jl:39 Precompiling MPIExt... 4999.0 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 5 seconds. 47 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 1.11.4 Commit a71dd056e0* (2025-04-07 13:42 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-16.0.6 (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_KICZaX JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.11.4 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.22 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.0+1 Library information: libmpi: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.0 MPICH Release date: Mon Feb 3 09:09:47 AM CST 2025 MPICH ABI: 17:0:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: ┌ 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 -115.5027264742 0.21 1.250 0.80 5.5 376s 2 -116.7708002360 0.10 -0.16 1.500 0.80 2.0 152s 3 -117.1166232972 -0.46 -0.58 1.500 0.80 2.7 4.67s 4 -117.1409491894 -1.61 -0.82 1.500 0.80 2.0 122ms 5 -117.1541849059 -1.88 -1.18 1.500 0.80 2.0 93.4ms 6 -117.1563430735 -2.67 -1.46 1.500 0.80 1.7 80.1ms 7 -117.1564262453 -4.08 -1.97 1.500 0.80 1.2 88.2ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 602s / 92.9% 1.08GiB / 79.4% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 534s 95.5% 534s 809MiB 92.4% 809MiB energy_hamiltonian 8 219s 39.2% 27.3s 226MiB 25.8% 28.3MiB ene_ops 8 203s 36.3% 25.3s 220MiB 25.1% 27.5MiB ene_ops: xc 8 92.6s 16.6% 11.6s 195MiB 22.3% 24.4MiB ene_ops: hartree 8 2.42s 0.4% 303ms 2.51MiB 0.3% 321KiB ene_ops: kinetic 8 119ms 0.0% 14.9ms 228KiB 0.0% 28.5KiB ene_ops: nonlocal 8 2.16ms 0.0% 269μs 673KiB 0.1% 84.1KiB ene_ops: local 8 915μs 0.0% 114μs 463KiB 0.1% 57.9KiB LOBPCG 42 88.8s 15.9% 2.11s 163MiB 18.7% 3.89MiB DftHamiltonian multiplication 144 29.3s 5.2% 203ms 22.4MiB 2.6% 159KiB nonlocal 144 5.60s 1.0% 38.9ms 13.0MiB 1.5% 92.2KiB local+kinetic 1.62k 1.71s 0.3% 1.06ms 1.82MiB 0.2% 1.15KiB ortho! X vs Y 162 24.4s 4.4% 151ms 57.4MiB 6.6% 363KiB ortho! 313 17.4ms 0.0% 55.6μs 5.23MiB 0.6% 17.1KiB Update residuals 144 7.05s 1.3% 48.9ms 4.59MiB 0.5% 32.7KiB preconditioning 144 925ms 0.2% 6.42ms 1.30MiB 0.1% 9.21KiB rayleigh_ritz 102 40.7ms 0.0% 399μs 8.92MiB 1.0% 89.6KiB ortho! 102 4.03ms 0.0% 39.5μs 1.19MiB 0.1% 12.0KiB ortho! 42 3.03ms 0.0% 72.1μs 660KiB 0.1% 15.7KiB save_scfres 7 56.7s 10.1% 8.09s 74.4MiB 8.5% 10.6MiB compute_density 7 43.1s 7.7% 6.16s 8.80MiB 1.0% 1.26MiB symmetrize_ρ 7 135ms 0.0% 19.3ms 4.89MiB 0.6% 716KiB KerkerDosMixing 7 20.1s 3.6% 2.88s 35.5MiB 4.1% 5.07MiB KerkerMixing 7 5.61s 1.0% 802ms 34.7MiB 4.0% 4.96MiB enforce_real! 14 531μs 0.0% 37.9μs 21.7KiB 0.0% 1.55KiB energy 7 13.6s 2.4% 1.95s 44.8MiB 5.1% 6.40MiB ene_ops: nonlocal 7 3.02s 0.5% 432ms 1.13MiB 0.1% 165KiB ene_ops: xc 7 76.2ms 0.0% 10.9ms 33.4MiB 3.8% 4.77MiB ene_ops: hartree 7 11.8ms 0.0% 1.68ms 1.86MiB 0.2% 272KiB ene_ops: kinetic 7 1.67ms 0.0% 239μs 185KiB 0.0% 26.4KiB ene_ops: local 7 693μs 0.0% 99.0μs 405KiB 0.0% 57.9KiB Anderson acceleration 6 4.33s 0.8% 721ms 4.38MiB 0.5% 747KiB ortho_qr 12 2.17ms 0.0% 181μs 670KiB 0.1% 55.9KiB compute_forces 1 20.6s 3.7% 20.6s 53.8MiB 6.1% 53.8MiB forces: local 1 587ms 0.1% 587ms 864KiB 0.1% 864KiB forces: nonlocal 1 24.0ms 0.0% 24.0ms 1.58MiB 0.2% 1.58MiB forces: xc 1 16.9ms 0.0% 16.9ms 5.18MiB 0.6% 5.18MiB save_scfres 2 4.46s 0.8% 2.23s 8.89MiB 1.0% 4.44MiB PlaneWaveBasis 1 60.9ms 0.0% 60.9ms 3.57MiB 0.4% 3.57MiB Instantiation AtomicLocal 1 14.2ms 0.0% 14.2ms 539KiB 0.1% 539KiB enforce_real! 1 39.0μs 0.0% 39.0μs 1.55KiB 0.0% 1.55KiB Instantiation Xc 1 8.77ms 0.0% 8.77ms 574KiB 0.1% 574KiB enforce_real! 1 31.2μs 0.0% 31.2μs 1.55KiB 0.0% 1.55KiB Instantiation AtomicNonlocal 1 4.86ms 0.0% 4.86ms 1.00MiB 0.1% 1.00MiB Instantiation Ewald 1 834μs 0.0% 834μs 3.39KiB 0.0% 3.39KiB precomp: Ewald 1 805μs 0.0% 805μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 228μs 0.0% 228μs 296KiB 0.0% 296KiB Instantiation Hartree 1 132μs 0.0% 132μs 82.4KiB 0.0% 82.4KiB enforce_real! 1 29.8μs 0.0% 29.8μs 1.55KiB 0.0% 1.55KiB Instantiation PspCorrection 1 53.7μs 0.0% 53.7μs 1.20KiB 0.0% 1.20KiB Instantiation Kinetic 1 43.1μs 0.0% 43.1μs 43.2KiB 0.0% 43.2KiB _check_kpoint_reduction 1 28.3μs 0.0% 28.3μs 0.00B 0.0% 0.00B Instantiation Entropy 1 3.60μs 0.0% 3.60μs 0.00B 0.0% 0.00B symmetry_operations 1 7.69ms 0.0% 7.69ms 75.6KiB 0.0% 75.6KiB _check_symmetries 1 162μs 0.0% 162μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 82.8μs 0.0% 41.4μs 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 1.11.4 Commit a71dd056e0* (2025-04-07 13:42 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-16.0.6 (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_KICZaX JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: DFTK Version 0.7.11 Julia Version 1.11.4 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.22 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.0+1 Library information: libmpi: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/05d8c79b270470018e9de8dd24ddb6d7954aff9d/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.0 MPICH Release date: Mon Feb 3 09:09:47 AM CST 2025 MPICH ABI: 17:0:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: ┌ 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 -7.825327073597 -0.64 0.80 8.3 15.1s 2 -7.831055622827 -2.24 -1.12 0.80 1.0 7.92s 3 -7.832269165023 -2.92 -1.57 0.80 4.0 158ms 4 -7.832314639522 -4.34 -1.59 0.80 1.0 97.7ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 246s / 96.4% 2.56GiB / 94.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 211s 89.1% 211s 2.34GiB 96.3% 2.34GiB energy 1 91.0s 38.4% 91.0s 837MiB 33.6% 837MiB ene_ops: xc 1 17.9s 7.6% 17.9s 310MiB 12.4% 310MiB ene_ops: nonlocal 1 4.06s 1.7% 4.06s 99.5MiB 4.0% 99.5MiB ene_ops: hartree 1 2.36s 1.0% 2.36s 33.7MiB 1.4% 33.7MiB ene_ops: kinetic 1 628ms 0.3% 628ms 13.9MiB 0.6% 13.9MiB ene_ops: local 1 1.10ms 0.0% 1.10ms 1.49MiB 0.1% 1.49MiB compute_density 1 51.6s 21.8% 51.6s 260MiB 10.4% 260MiB symmetrize_ρ 1 9.38s 4.0% 9.38s 57.8MiB 2.3% 57.8MiB Instantiation AtomicLocal 1 13.9s 5.9% 13.9s 161MiB 6.5% 161MiB enforce_real! 1 163μs 0.0% 163μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 7.37s 3.1% 7.37s 142MiB 5.7% 142MiB precomp: Ewald 1 5.57s 2.3% 5.57s 42.1MiB 1.7% 42.1MiB Instantiation AtomicNonlocal 1 6.73s 2.8% 6.73s 154MiB 6.2% 154MiB Instantiation Xc 1 5.14s 2.2% 5.14s 152MiB 6.1% 152MiB Instantiation Hartree 1 4.43s 1.9% 4.43s 80.4MiB 3.2% 80.4MiB enforce_real! 1 124μs 0.0% 124μs 2.02KiB 0.0% 2.02KiB Instantiation Kinetic 1 1.48s 0.6% 1.48s 23.8MiB 1.0% 23.8MiB Instantiation PspCorrection 1 535ms 0.2% 535ms 14.7MiB 0.6% 14.7MiB build_kpoints 1 3.35ms 0.0% 3.35ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 168μs 0.0% 168μs 7.11KiB 0.0% 7.11KiB _check_kpoint_reduction 1 19.0μs 0.0% 19.0μs 0.00B 0.0% 0.00B self_consistent_field 1 23.3s 9.9% 23.3s 82.0MiB 3.3% 82.0MiB energy_hamiltonian 5 14.9s 6.3% 2.98s 18.3MiB 0.7% 3.66MiB ene_ops 5 14.9s 6.3% 2.97s 14.0MiB 0.6% 2.79MiB ene_ops: xc 5 7.59s 3.2% 1.52s 6.64MiB 0.3% 1.33MiB ene_ops: hartree 5 5.46ms 0.0% 1.09ms 5.30MiB 0.2% 1.06MiB ene_ops: local 5 1.33ms 0.0% 266μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 728μs 0.0% 146μs 100KiB 0.0% 19.9KiB ene_ops: kinetic 5 719μs 0.0% 144μs 56.0KiB 0.0% 11.2KiB energy 4 7.23s 3.0% 1.81s 10.3MiB 0.4% 2.58MiB ene_ops: xc 4 20.9ms 0.0% 5.23ms 4.31MiB 0.2% 1.08MiB ene_ops: local 4 11.4ms 0.0% 2.84ms 875KiB 0.0% 219KiB ene_ops: hartree 4 4.33ms 0.0% 1.08ms 4.24MiB 0.2% 1.06MiB ene_ops: nonlocal 4 780μs 0.0% 195μs 100KiB 0.0% 24.9KiB ene_ops: kinetic 4 686μs 0.0% 171μs 50.2KiB 0.0% 12.6KiB save_scfres 4 652ms 0.3% 163ms 3.09MiB 0.1% 791KiB LOBPCG 12 441ms 0.2% 36.7ms 31.1MiB 1.2% 2.59MiB DftHamiltonian multiplication 55 292ms 0.1% 5.32ms 7.01MiB 0.3% 131KiB local+kinetic 462 281ms 0.1% 608μs 325KiB 0.0% 720B nonlocal 55 4.87ms 0.0% 88.6μs 295KiB 0.0% 5.36KiB rayleigh_ritz 43 89.5ms 0.0% 2.08ms 2.47MiB 0.1% 58.8KiB ortho! 43 2.26ms 0.0% 52.6μs 332KiB 0.0% 7.73KiB ortho! X vs Y 74 22.5ms 0.0% 304μs 4.55MiB 0.2% 63.0KiB ortho! 146 8.24ms 0.0% 56.5μs 1.52MiB 0.1% 10.6KiB Update residuals 55 5.51ms 0.0% 100μs 2.97MiB 0.1% 55.3KiB preconditioning 55 4.96ms 0.0% 90.1μs 215KiB 0.0% 3.92KiB ortho! 12 1.24ms 0.0% 104μs 146KiB 0.0% 12.2KiB compute_density 4 94.2ms 0.0% 23.6ms 6.25MiB 0.3% 1.56MiB symmetrize_ρ 4 72.8ms 0.0% 18.2ms 4.97MiB 0.2% 1.24MiB KerkerDosMixing 4 35.6ms 0.0% 8.91ms 8.37MiB 0.3% 2.09MiB KerkerMixing 4 34.9ms 0.0% 8.72ms 8.04MiB 0.3% 2.01MiB enforce_real! 4 473μs 0.0% 118μs 8.06KiB 0.0% 2.02KiB Anderson acceleration 3 2.48ms 0.0% 825μs 1.50MiB 0.1% 512KiB ortho_qr 3 908μs 0.0% 303μs 443KiB 0.0% 148KiB save_scfres 2 2.21s 0.9% 1.10s 3.35MiB 0.1% 1.68MiB PlaneWaveBasis 1 256ms 0.1% 256ms 7.37MiB 0.3% 7.37MiB Instantiation AtomicLocal 1 3.75ms 0.0% 3.75ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 128μs 0.0% 128μs 2.02KiB 0.0% 2.02KiB Instantiation Ewald 1 1.92ms 0.0% 1.92ms 3.50KiB 0.0% 3.50KiB precomp: Ewald 1 1.90ms 0.0% 1.90ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.27ms 0.0% 1.27ms 732KiB 0.0% 732KiB build_kpoints 1 792μs 0.0% 792μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 394μs 0.0% 394μs 328KiB 0.0% 328KiB enforce_real! 1 128μs 0.0% 128μs 2.02KiB 0.0% 2.02KiB Instantiation Xc 1 88.0μs 0.0% 88.0μs 848B 0.0% 848B Instantiation Kinetic 1 48.1μs 0.0% 48.1μs 69.3KiB 0.0% 69.3KiB Instantiation PspCorrection 1 31.6μs 0.0% 31.6μs 896B 0.0% 896B _check_kpoint_reduction 1 16.8μs 0.0% 16.8μs 0.00B 0.0% 0.00B Instantiation Entropy 1 1.56μs 0.0% 1.56μs 0.00B 0.0% 0.00B symmetry_operations 1 16.8ms 0.0% 16.8ms 75.5KiB 0.0% 75.5KiB _check_symmetries 1 178μs 0.0% 178μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 127μs 0.0% 127μs 2.02KiB 0.0% 2.02KiB ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 18m21.7s Testing AiidaDFTK tests passed Testing completed after 1158.81s PkgEval succeeded after 1881.15s