Package evaluation to test AiidaDFTK on Julia 1.11.8 (29b3528cce*) started at 2026-01-20T15:23:52.399 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.11` Set-up completed after 8.57s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.11/Project.toml` [26386dbc] + AiidaDFTK v0.2.1 Updating `~/.julia/environments/v1.11/Manifest.toml` Precompiling CUDA_Runtime_jll... 5092.0 ms ✓ CUDA_Runtime_jll 1 dependency successfully precompiled in 7 seconds. 27 already precompiled. 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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 To see why use `status --outdated -m` Installation completed after 21.2s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 4950.8 ms ✓ Libxc_GPU_jll 1282.6 ms ✓ PseudoPotentialIO 5730.9 ms ✓ Libxc 331189.4 ms ✓ DFTK 29232.7 ms ✓ DFTK → DFTKJSON3Ext 79867.0 ms ✓ DFTK → DFTKJLD2Ext 213144.3 ms ✓ AiidaDFTK 7 dependencies successfully precompiled in 674 seconds. 215 already precompiled. 1 dependency had output during precompilation: ┌ AiidaDFTK │ Julia Version 1.11.8 │ Commit 29b3528cce* (2026-01-19 19:28 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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: │ JULIA_NUM_THREADS = 1 │ JULIA_LOAD_PATH = /tmp/jl_WzAin0/Project.toml:/home/pkgeval/.julia/environments/v1.11/Project.toml:/opt/julia/share/julia/stdlib/v1.11 │ │ DFTK Version 0.7.20 │ Julia Version 1.11.8 │ libxc Version 7.0.0 │ FFTW.jl provider fftw v3.3.10 │ │ BLAS.get_config() │ LinearAlgebra.BLAS.LBTConfig │ Libraries: │ └ [ILP64] libopenblas64_.so │ │ MPI.versioninfo() │ MPIPreferences: │ binary: MPICH_jll │ abi: MPICH │ │ Package versions │ MPI.jl: 0.20.23 │ MPIPreferences.jl: 0.1.11 │ MPICH_jll: 4.3.2+0 │ │ Library information: │ libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so │ libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so │ MPI version: 4.1.0 │ Library version: │ MPICH Version: 4.3.1 │ MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 │ MPICH ABI: 17:1:5 │ MPICH Device: ch3:nemesis │ MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir │ MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 │ MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 │ MPICH F77: gfortran -O3 │ MPICH FC: gfortran -O3 │ MPICH features: │ │ MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec │ MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec │ │ │ │ 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 │ │ Estimated memory usage (per MPI process): │ nonlocal projectors : 193KiB │ single ψ : 154KiB │ single ρ : 108KiB │ peak memory (SCF) : 2.06MiB │ │ 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() │ DFTK.AtomicLocal() │ DFTK.AtomicNonlocal() │ DFTK.Ewald(nothing) │ DFTK.PspCorrection() │ Hartree() │ Xc(lda_x, lda_c_pw) │ DFTK.Entropy() │ n Energy log10(ΔE) log10(Δρ) α Diag Δtime │ --- --------------- --------- --------- ---- ---- ------ │ 1 -7.825317013160 -0.64 0.80 8.3 52.5s │ 2 -7.830779647206 -2.26 -1.09 0.80 1.0 33.8s │ 3 -7.832312426876 -2.81 -1.62 0.80 3.3 1.45s │ 4 -7.832584661137 -3.57 -1.88 0.80 1.0 390ms │ 5 -7.832608608189 -4.62 -2.39 0.80 1.7 386ms │ ────────────────────────────────────────────────────────────────────────────────────────────── │ Time Allocations │ ─────────────────────── ──────────────────────── │ Tot / % measured: 153s / 66.6% 2.78GiB / 51.6% │ │ Section ncalls time %tot avg alloc %tot avg │ ────────────────────────────────────────────────────────────────────────────────────────────── │ self_consistent_field 1 88.9s 87.1% 88.9s 1.21GiB 84.1% 1.21GiB │ LOBPCG 15 31.0s 30.4% 2.07s 146MiB 9.9% 9.71MiB │ DftHamiltonian multiplication 61 5.38s 5.3% 88.2ms 21.3MiB 1.5% 358KiB │ nonlocal 61 3.14s 3.1% 51.5ms 11.7MiB 0.8% 196KiB │ local 526 1.16s 1.1% 2.20ms 395KiB 0.0% 770B │ Update residuals 61 703ms 0.7% 11.5ms 4.59MiB 0.3% 77.1KiB │ preconditioning 61 235ms 0.2% 3.85ms 400KiB 0.0% 6.56KiB │ ortho! X vs Y 77 153ms 0.1% 1.99ms 4.65MiB 0.3% 61.9KiB │ ortho! 150 17.7ms 0.0% 118μs 1.52MiB 0.1% 10.4KiB │ rayleigh_ritz 46 25.9ms 0.0% 563μs 2.70MiB 0.2% 60.0KiB │ ortho! 46 5.02ms 0.0% 109μs 347KiB 0.0% 7.55KiB │ ortho! 15 2.91ms 0.0% 194μs 176KiB 0.0% 11.7KiB │ save_scfres 5 22.4s 22.0% 4.49s 299MiB 20.4% 59.8MiB │ energy_hamiltonian 6 8.93s 8.7% 1.49s 35.1MiB 2.4% 5.85MiB │ ene_ops 6 6.27s 6.1% 1.04s 27.2MiB 1.9% 4.54MiB │ ene_ops: xc 6 2.15s 2.1% 359ms 11.2MiB 0.8% 1.87MiB │ ene_ops: hartree 6 294ms 0.3% 49.0ms 6.74MiB 0.5% 1.12MiB │ ene_ops: kinetic 6 93.7ms 0.1% 15.6ms 96.1KiB 0.0% 16.0KiB │ ene_ops: local 6 15.3ms 0.0% 2.55ms 1.28MiB 0.1% 219KiB │ ene_ops: nonlocal 6 1.47ms 0.0% 245μs 132KiB 0.0% 22.0KiB │ energy 5 1.26s 1.2% 252ms 14.1MiB 1.0% 2.81MiB │ ene_ops: nonlocal 5 256ms 0.3% 51.3ms 613KiB 0.0% 123KiB │ ene_ops: kinetic 5 80.6ms 0.1% 16.1ms 141KiB 0.0% 28.2KiB │ ene_ops: xc 5 69.9ms 0.1% 14.0ms 5.40MiB 0.4% 1.08MiB │ ene_ops: hartree 5 30.0ms 0.0% 6.01ms 5.30MiB 0.4% 1.06MiB │ ene_ops: local 5 12.7ms 0.0% 2.54ms 1.07MiB 0.1% 219KiB │ KerkerDosMixing 5 1.09s 1.1% 219ms 58.3MiB 4.0% 11.7MiB │ KerkerMixing 5 822ms 0.8% 164ms 50.1MiB 3.4% 10.0MiB │ enforce_real! 5 11.0ms 0.0% 2.21ms 1.95KiB 0.0% 400B │ Anderson acceleration 4 968ms 0.9% 242ms 4.22MiB 0.3% 1.05MiB │ compute_density 5 716ms 0.7% 143ms 7.62MiB 0.5% 1.52MiB │ symmetrize_ρ 5 619ms 0.6% 124ms 5.99MiB 0.4% 1.20MiB │ ortho_qr 3 1.28ms 0.0% 428μs 443KiB 0.0% 148KiB │ PlaneWaveBasis 1 7.83s 7.7% 7.83s 104MiB 7.1% 104MiB │ Instantiation AtomicNonlocal 1 1.79s 1.8% 1.79s 72.8MiB 5.0% 72.8MiB │ Instantiation AtomicLocal 1 1.01s 1.0% 1.01s 5.22MiB 0.4% 5.22MiB │ enforce_real! 1 2.26ms 0.0% 2.26ms 432B 0.0% 432B │ Instantiation Xc 1 974ms 1.0% 974ms 1.85MiB 0.1% 1.85MiB │ Instantiation Ewald 1 892ms 0.9% 892ms 1.91MiB 0.1% 1.91MiB │ precomp: Ewald 1 716ms 0.7% 716ms 1.60MiB 0.1% 1.60MiB │ Instantiation PspCorrection 1 351ms 0.3% 351ms 10.5MiB 0.7% 10.5MiB │ Instantiation Hartree 1 336ms 0.3% 336ms 813KiB 0.1% 813KiB │ enforce_real! 1 2.12ms 0.0% 2.12ms 400B 0.0% 400B │ Instantiation Kinetic 1 191ms 0.2% 191ms 311KiB 0.0% 311KiB │ build_kpoints 1 4.85ms 0.0% 4.85ms 1.16MiB 0.1% 1.16MiB │ _check_kpoint_reduction 1 70.5μs 0.0% 70.5μs 16.0B 0.0% 16.0B │ Instantiation Entropy 1 28.5μs 0.0% 28.5μs 208B 0.0% 208B │ save_scfres 2 4.44s 4.3% 2.22s 119MiB 8.1% 59.4MiB │ symmetry_operations 1 905ms 0.9% 905ms 10.2MiB 0.7% 10.2MiB │ _check_symmetries 1 409μs 0.0% 409μs 57.0KiB 0.0% 57.0KiB │ enforce_real! 1 2.28ms 0.0% 2.28ms 432B 0.0% 432B │ ────────────────────────────────────────────────────────────────────────────────────────────── └ Precompilation completed after 692.24s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_9SVYaH/Project.toml` [26386dbc] AiidaDFTK v0.2.1 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.20 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 ⌅ [aea7be01] PrecompileTools v1.2.1 [90137ffa] StaticArrays v1.9.16 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.27.0 [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_9SVYaH/Manifest.toml` [47edcb42] ADTypes v1.21.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.43 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.1 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.22.0 [a963bdd2] AtomsBase v0.5.2 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.31 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.6 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] 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Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Precompiling AtomsBaseTesting... 4647.4 ms ✓ AtomsBaseTesting 1 dependency successfully precompiled in 5 seconds. 21 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/3GoiH/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/3GoiH/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/3GoiH/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351950677 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 Precompiling HDF5... 14080.9 ms ✓ HDF5 1 dependency successfully precompiled in 14 seconds. 40 already precompiled. Precompiling MPIExt... 5110.8 ms ✓ HDF5 → MPIExt 1 dependency successfully precompiled in 6 seconds. 47 already precompiled. ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.11.8 Commit 29b3528cce* (2026-01-19 19:28 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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_9SVYaH DFTK Version 0.7.20 Julia Version 1.11.8 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626226 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 228KiB single ψ : 152KiB single ρ : 52.7KiB peak memory (SCF) : 1.29MiB 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 -115.5020918477 0.21 1.250 1.250 0.80 5.5 557s 2 -116.7713638780 0.10 -0.16 1.500 1.500 0.80 2.0 224s 3 -117.1158490328 -0.46 -0.58 1.500 1.504 0.80 2.7 4.80s 4 -117.1407793108 -1.60 -0.82 1.500 1.502 0.80 2.0 135ms 5 -117.1538091634 -1.89 -1.18 1.500 1.500 0.80 2.0 91.0ms 6 -117.1560493996 -2.65 -1.52 1.500 1.502 0.80 1.7 80.1ms 7 -117.1560910832 -4.38 -1.95 1.500 1.500 0.80 1.0 82.3ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 861s / 94.5% 1.16GiB / 80.9% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── self_consistent_field 1 787s 96.8% 787s 890MiB 93.1% 890MiB energy_hamiltonian 8 352s 43.3% 44.0s 226MiB 23.6% 28.2MiB ene_ops 8 337s 41.4% 42.1s 220MiB 23.0% 27.5MiB ene_ops: xc 8 124s 15.3% 15.5s 194MiB 20.2% 24.2MiB ene_ops: hartree 8 14.7s 1.8% 1.83s 2.51MiB 0.3% 321KiB ene_ops: kinetic 8 154ms 0.0% 19.3ms 187KiB 0.0% 23.4KiB ene_ops: nonlocal 8 2.04ms 0.0% 255μs 673KiB 0.1% 84.1KiB ene_ops: local 8 832μs 0.0% 104μs 460KiB 0.0% 57.5KiB LOBPCG 42 108s 13.3% 2.58s 155MiB 16.2% 3.69MiB DftHamiltonian multiplication 143 38.8s 4.8% 271ms 21.4MiB 2.2% 153KiB nonlocal 143 6.54s 0.8% 45.7ms 13.0MiB 1.4% 92.8KiB local 1.61k 699ms 0.1% 435μs 607KiB 0.1% 387B Update residuals 143 9.10s 1.1% 63.6ms 4.38MiB 0.5% 31.4KiB ortho! X vs Y 160 2.18s 0.3% 13.6ms 8.44MiB 0.9% 54.0KiB ortho! 307 15.6ms 0.0% 50.9μs 4.71MiB 0.5% 15.7KiB preconditioning 143 758ms 0.1% 5.30ms 434KiB 0.0% 3.03KiB rayleigh_ritz 101 40.3ms 0.0% 399μs 8.73MiB 0.9% 88.5KiB ortho! 101 3.94ms 0.0% 39.0μs 1.09MiB 0.1% 11.0KiB ortho! 42 2.95ms 0.0% 70.2μs 619KiB 0.1% 14.7KiB KerkerDosMixing 7 61.6s 7.6% 8.80s 35.3MiB 3.7% 5.05MiB KerkerMixing 7 38.8s 4.8% 5.54s 34.6MiB 3.6% 4.94MiB enforce_real! 14 1.75ms 0.0% 125μs 5.25KiB 0.0% 384B save_scfres 7 59.3s 7.3% 8.47s 74.2MiB 7.8% 10.6MiB energy 7 27.1s 3.3% 3.87s 46.0MiB 4.8% 6.57MiB ene_ops: nonlocal 7 3.39s 0.4% 484ms 1.13MiB 0.1% 165KiB ene_ops: xc 7 88.4ms 0.0% 12.6ms 33.4MiB 3.5% 4.77MiB ene_ops: kinetic 7 28.0ms 0.0% 4.01ms 143KiB 0.0% 20.4KiB ene_ops: hartree 7 2.15ms 0.0% 307μs 1.86MiB 0.2% 272KiB ene_ops: local 7 658μs 0.0% 94.0μs 403KiB 0.0% 57.5KiB Anderson acceleration 6 4.51s 0.6% 752ms 4.34MiB 0.5% 741KiB compute_density 7 162ms 0.0% 23.1ms 5.14MiB 0.5% 752KiB symmetrize_ρ 7 138ms 0.0% 19.7ms 4.12MiB 0.4% 603KiB ortho_qr 12 2.17ms 0.0% 181μs 670KiB 0.1% 55.8KiB compute_forces 1 21.6s 2.7% 21.6s 53.6MiB 5.6% 53.6MiB forces: local 1 614ms 0.1% 614ms 864KiB 0.1% 864KiB forces: nonlocal 1 26.2ms 0.0% 26.2ms 1.59MiB 0.2% 1.59MiB forces: xc 1 15.7ms 0.0% 15.7ms 5.18MiB 0.5% 5.18MiB save_scfres 2 4.68s 0.6% 2.34s 8.97MiB 0.9% 4.49MiB PlaneWaveBasis 1 58.7ms 0.0% 58.7ms 3.55MiB 0.4% 3.55MiB Instantiation AtomicLocal 1 12.9ms 0.0% 12.9ms 538KiB 0.1% 538KiB enforce_real! 1 128μs 0.0% 128μs 416B 0.0% 416B Instantiation Xc 1 8.44ms 0.0% 8.44ms 573KiB 0.1% 573KiB enforce_real! 1 131μs 0.0% 131μs 416B 0.0% 416B Instantiation AtomicNonlocal 1 4.58ms 0.0% 4.58ms 1.01MiB 0.1% 1.01MiB Instantiation Ewald 1 816μs 0.0% 816μs 3.36KiB 0.0% 3.36KiB precomp: Ewald 1 785μs 0.0% 785μs 1.88KiB 0.0% 1.88KiB build_kpoints 1 323μs 0.0% 323μs 296KiB 0.0% 296KiB Instantiation Hartree 1 210μs 0.0% 210μs 54.8KiB 0.0% 54.8KiB enforce_real! 1 94.3μs 0.0% 94.3μs 384B 0.0% 384B Instantiation Kinetic 1 59.3μs 0.0% 59.3μs 43.3KiB 0.0% 43.3KiB Instantiation PspCorrection 1 37.2μs 0.0% 37.2μs 1.00KiB 0.0% 1.00KiB _check_kpoint_reduction 1 25.7μs 0.0% 25.7μs 0.00B 0.0% 0.00B Instantiation Entropy 1 4.21μs 0.0% 4.21μs 0.00B 0.0% 0.00B symmetry_operations 1 6.96ms 0.0% 6.96ms 79.8KiB 0.0% 79.8KiB _check_symmetries 1 184μs 0.0% 184μs 48.0KiB 0.0% 48.0KiB enforce_real! 2 263μs 0.0% 132μs 832B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. ┌ Warning: Negative ρcore detected: -0.005873882966626226 └ @ DFTK ~/.julia/packages/DFTK/3GoiH/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/Rg7zS/src/AiidaDFTK.jl:220 [ 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: 0.2.1. Julia Version 1.11.8 Commit 29b3528cce* (2026-01-19 19:28 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_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_9SVYaH DFTK Version 0.7.20 Julia Version 1.11.8 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.2+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/3GoiH/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 Estimated memory usage (per MPI process): nonlocal projectors : 193KiB single ψ : 154KiB single ρ : 108KiB peak memory (SCF) : 2.06MiB 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 -7.825316039572 -0.64 0.80 8.3 15.0s 2 -7.830763038852 -2.26 -1.09 0.80 1.0 6.80s 3 -7.832315188468 -2.81 -1.62 0.80 4.0 173ms 4 -7.832589297154 -3.56 -1.91 0.80 1.3 91.2ms 5 -7.832608816763 -4.71 -2.40 0.80 1.0 76.2ms ────────────────────────────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── Tot / % measured: 336s / 97.4% 2.42GiB / 96.2% Section ncalls time %tot avg alloc %tot avg ────────────────────────────────────────────────────────────────────────────────────────────── compute_stresses_cart 1 302s 92.4% 302s 2.22GiB 95.4% 2.22GiB energy 1 173s 52.7% 173s 740MiB 31.1% 740MiB ene_ops: xc 1 25.9s 7.9% 25.9s 178MiB 7.5% 178MiB ene_ops: hartree 1 10.0s 3.1% 10.0s 33.7MiB 1.4% 33.7MiB ene_ops: nonlocal 1 4.12s 1.3% 4.12s 99.1MiB 4.2% 99.1MiB ene_ops: kinetic 1 1.41s 0.4% 1.41s 41.5MiB 1.7% 41.5MiB ene_ops: local 1 1.16ms 0.0% 1.16ms 1.49MiB 0.1% 1.49MiB Instantiation Xc 1 16.2s 5.0% 16.2s 151MiB 6.3% 151MiB Instantiation AtomicLocal 1 13.8s 4.2% 13.8s 158MiB 6.6% 158MiB enforce_real! 1 1.03ms 0.0% 1.03ms 416B 0.0% 416B compute_density 1 10.1s 3.1% 10.1s 69.7MiB 2.9% 69.7MiB symmetrize_ρ 1 9.63s 2.9% 9.63s 57.8MiB 2.4% 57.8MiB Instantiation Ewald 1 7.72s 2.4% 7.72s 151MiB 6.3% 151MiB precomp: Ewald 1 5.71s 1.7% 5.71s 44.7MiB 1.9% 44.7MiB Instantiation AtomicNonlocal 1 6.83s 2.1% 6.83s 166MiB 7.0% 166MiB Instantiation Hartree 1 3.21s 1.0% 3.21s 55.8MiB 2.3% 55.8MiB enforce_real! 1 552μs 0.0% 552μs 384B 0.0% 384B Instantiation Kinetic 1 1.08s 0.3% 1.08s 24.3MiB 1.0% 24.3MiB Instantiation PspCorrection 1 557ms 0.2% 557ms 13.1MiB 0.5% 13.1MiB build_kpoints 1 83.1ms 0.0% 83.1ms 1.17MiB 0.0% 1.17MiB Instantiation Entropy 1 239μs 0.0% 239μs 7.20KiB 0.0% 7.20KiB _check_kpoint_reduction 1 17.1μs 0.0% 17.1μs 0.00B 0.0% 0.00B self_consistent_field 1 22.1s 6.8% 22.1s 99.2MiB 4.2% 99.2MiB energy_hamiltonian 6 14.9s 4.5% 2.48s 21.6MiB 0.9% 3.59MiB ene_ops 6 14.9s 4.5% 2.48s 16.3MiB 0.7% 2.72MiB ene_ops: xc 6 7.83s 2.4% 1.31s 7.69MiB 0.3% 1.28MiB ene_ops: hartree 6 5.57ms 0.0% 929μs 6.36MiB 0.3% 1.06MiB ene_ops: local 6 1.37ms 0.0% 229μs 1.28MiB 0.1% 219KiB ene_ops: nonlocal 6 796μs 0.0% 133μs 125KiB 0.0% 20.8KiB ene_ops: kinetic 6 720μs 0.0% 120μs 58.9KiB 0.0% 9.82KiB energy 5 5.61s 1.7% 1.12s 12.7MiB 0.5% 2.54MiB ene_ops: xc 5 23.5ms 0.0% 4.69ms 5.39MiB 0.2% 1.08MiB ene_ops: hartree 5 4.09ms 0.0% 818μs 5.30MiB 0.2% 1.06MiB ene_ops: local 5 977μs 0.0% 195μs 1.07MiB 0.0% 219KiB ene_ops: nonlocal 5 759μs 0.0% 152μs 125KiB 0.0% 24.9KiB ene_ops: kinetic 5 643μs 0.0% 129μs 50.7KiB 0.0% 10.1KiB save_scfres 5 1.16s 0.4% 232ms 3.77MiB 0.2% 772KiB LOBPCG 15 325ms 0.1% 21.7ms 33.0MiB 1.4% 2.20MiB DftHamiltonian multiplication 62 272ms 0.1% 4.39ms 7.66MiB 0.3% 126KiB local 529 245ms 0.1% 463μs 107KiB 0.0% 208B nonlocal 62 4.13ms 0.0% 66.6μs 337KiB 0.0% 5.43KiB ortho! X vs Y 79 16.1ms 0.0% 203μs 4.20MiB 0.2% 54.4KiB ortho! 151 6.62ms 0.0% 43.8μs 1.39MiB 0.1% 9.46KiB rayleigh_ritz 47 13.7ms 0.0% 292μs 2.62MiB 0.1% 57.0KiB ortho! 47 1.48ms 0.0% 31.5μs 326KiB 0.0% 6.93KiB Update residuals 62 4.45ms 0.0% 71.9μs 3.37MiB 0.1% 55.6KiB preconditioning 62 2.69ms 0.0% 43.4μs 19.8KiB 0.0% 327B ortho! 15 1.33ms 0.0% 88.9μs 168KiB 0.0% 11.2KiB compute_density 5 92.3ms 0.0% 18.5ms 7.46MiB 0.3% 1.49MiB symmetrize_ρ 5 72.3ms 0.0% 14.5ms 5.83MiB 0.2% 1.17MiB KerkerDosMixing 5 20.1ms 0.0% 4.01ms 9.42MiB 0.4% 1.88MiB KerkerMixing 5 19.2ms 0.0% 3.84ms 8.99MiB 0.4% 1.80MiB enforce_real! 5 2.04ms 0.0% 408μs 1.88KiB 0.0% 384B Anderson acceleration 4 11.3ms 0.0% 2.84ms 2.65MiB 0.1% 678KiB ortho_qr 3 930μs 0.0% 310μs 443KiB 0.0% 148KiB save_scfres 2 2.50s 0.8% 1.25s 3.42MiB 0.1% 1.71MiB PlaneWaveBasis 1 257ms 0.1% 257ms 7.26MiB 0.3% 7.26MiB Instantiation AtomicLocal 1 4.28ms 0.0% 4.28ms 2.11MiB 0.1% 2.11MiB enforce_real! 1 527μs 0.0% 527μs 416B 0.0% 416B Instantiation Ewald 1 1.93ms 0.0% 1.93ms 3.47KiB 0.0% 3.47KiB precomp: Ewald 1 1.91ms 0.0% 1.91ms 1.98KiB 0.0% 1.98KiB Instantiation AtomicNonlocal 1 1.34ms 0.0% 1.34ms 740KiB 0.0% 740KiB build_kpoints 1 787μs 0.0% 787μs 1.16MiB 0.0% 1.16MiB Instantiation Hartree 1 729μs 0.0% 729μs 218KiB 0.0% 218KiB enforce_real! 1 464μs 0.0% 464μs 384B 0.0% 384B Instantiation Xc 1 81.2μs 0.0% 81.2μs 848B 0.0% 848B Instantiation Kinetic 1 60.7μs 0.0% 60.7μs 69.4KiB 0.0% 69.4KiB Instantiation PspCorrection 1 24.9μs 0.0% 24.9μs 688B 0.0% 688B _check_kpoint_reduction 1 16.6μs 0.0% 16.6μs 0.00B 0.0% 0.00B Instantiation Entropy 1 2.10μs 0.0% 2.10μs 0.00B 0.0% 0.00B symmetry_operations 1 14.8ms 0.0% 14.8ms 75.7KiB 0.0% 75.7KiB _check_symmetries 1 175μs 0.0% 175μs 49.5KiB 0.0% 49.5KiB enforce_real! 1 788μs 0.0% 788μs 416B 0.0% 416B ────────────────────────────────────────────────────────────────────────────────────────────── [ Info: Finished successfully. Test Summary: | Pass Total Time AiidaDFTK.jl | 126 126 25m19.1s Testing AiidaDFTK tests passed Testing completed after 1581.14s PkgEval succeeded after 2341.05s