Package evaluation to test AtomsCalculatorsUtilities on Julia 1.14.0-DEV.30 (073666df8b*) started at 2025-11-04T19:02:44.032 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 10.06s ################################################################################ # Installation # Installing AtomsCalculatorsUtilities... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [9855a07e] + AtomsCalculatorsUtilities v0.1.8 Updating `~/.julia/environments/v1.14/Manifest.toml` [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.4.0 [dce04be8] + ArgCheck v2.5.0 [a963bdd2] + AtomsBase v0.5.2 [a3e0e189] + AtomsCalculators v0.2.3 [9855a07e] + AtomsCalculatorsUtilities v0.1.8 [198e06fe] + BangBang v0.4.6 [9718e550] + Baselet v0.1.1 [8ce10254] + Bumper v0.7.1 [ae650224] + ChunkSplitters v3.1.2 [bbf7d656] + CommonSubexpressions v0.3.1 [34da2185] + Compat v4.18.1 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 [9a962f9c] + DataAPI v1.16.0 [e2d170a0] + DataValueInterfaces v1.0.0 [244e2a9f] + DefineSingletons v0.1.2 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [ffbed154] + DocStringExtensions v0.9.5 [e189563c] + ExternalDocstrings v0.1.1 [41a02a25] + Folds v0.2.10 [f6369f11] + ForwardDiff v1.2.2 [22cec73e] + InitialValues v0.3.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.6 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.1 [2ab3a3ac] + LogExpFunctions v0.3.29 [1914dd2f] + MacroTools v0.5.16 [128add7d] + MicroCollections v0.2.0 [77ba4419] + NaNMath v1.1.3 [2fcf5ba9] + NeighbourLists v0.5.10 [bac558e1] + OrderedCollections v1.8.1 [7b2266bf] + PeriodicTable v1.2.1 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [42d2dcc6] + Referenceables v0.1.3 [ae029012] + Requires v1.3.1 [efcf1570] + Setfield v1.1.2 [276daf66] + SpecialFunctions v2.6.1 [171d559e] + SplittablesBase v0.1.15 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.4 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.1 [24d252fe] + ThreadedScans v0.1.0 [28d57a85] + Transducers v0.4.85 [1986cc42] + Unitful v1.25.1 [a7773ee8] + UnitfulAtomic v1.0.0 [c4a57d5a] + UnsafeArrays v1.0.8 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [8e850b90] + libblastrampoline_jll v5.15.0+0 Installation completed after 5.06s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... ┌ Error: Failed to use TestEnv.jl; test dependencies will not be precompiled │ exception = │ UndefVarError: `project_rel_path` not defined in `TestEnv` │ Suggestion: this global was defined as `Pkg.Operations.project_rel_path` but not assigned a value. │ Stacktrace: │ [1] get_test_dir(ctx::Pkg.Types.Context, pkgspec::PackageSpec) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:9 │ [6] top-level scope │ @ /PkgEval.jl/scripts/precompile.jl:24 │ [7] include(mod::Module, _path::String) │ @ Base ./Base.jl:309 │ [8] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:344 │ [9] _start() │ @ Base ./client.jl:577 └ @ Main /PkgEval.jl/scripts/precompile.jl:26 Precompiling package dependencies... Precompiling packages... 6602.0 ms ✓ Transducers 4579.4 ms ✓ NeighbourLists 2800.8 ms ✓ Transducers → TransducersAdaptExt 3253.8 ms ✓ Transducers → TransducersReferenceablesExt 7554.2 ms ✓ Folds 11883.0 ms ✓ AtomsCalculatorsUtilities 6 dependencies successfully precompiled in 38 seconds. 83 already precompiled. Precompilation completed after 47.16s ################################################################################ # Testing # Testing AtomsCalculatorsUtilities Status `/tmp/jl_KUscuy/Project.toml` [a963bdd2] AtomsBase v0.5.2 [a3e0e189] AtomsCalculators v0.2.3 [9855a07e] AtomsCalculatorsUtilities v0.1.8 [8ce10254] Bumper v0.7.1 [ae650224] ChunkSplitters v3.1.2 [163ba53b] DiffResults v1.1.0 [41a02a25] Folds v0.2.10 [f6369f11] ForwardDiff v1.2.2 [2fcf5ba9] NeighbourLists v0.5.10 [90137ffa] StaticArrays v1.9.15 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [6462fe0b] Sockets v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_KUscuy/Manifest.toml` [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.4.0 [dce04be8] ArgCheck v2.5.0 [a963bdd2] AtomsBase v0.5.2 [a3e0e189] AtomsCalculators v0.2.3 [9855a07e] AtomsCalculatorsUtilities v0.1.8 [198e06fe] BangBang v0.4.6 [9718e550] Baselet v0.1.1 [8ce10254] Bumper v0.7.1 [ae650224] ChunkSplitters v3.1.2 [bbf7d656] CommonSubexpressions v0.3.1 [34da2185] Compat v4.18.1 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 [9a962f9c] DataAPI v1.16.0 [e2d170a0] DataValueInterfaces v1.0.0 [244e2a9f] DefineSingletons v0.1.2 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [ffbed154] DocStringExtensions v0.9.5 [e189563c] ExternalDocstrings v0.1.1 [41a02a25] Folds v0.2.10 [f6369f11] ForwardDiff v1.2.2 [22cec73e] InitialValues v0.3.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.6 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.1 [2ab3a3ac] LogExpFunctions v0.3.29 [1914dd2f] MacroTools v0.5.16 [128add7d] MicroCollections v0.2.0 [77ba4419] NaNMath v1.1.3 [2fcf5ba9] NeighbourLists v0.5.10 [bac558e1] OrderedCollections v1.8.1 [7b2266bf] PeriodicTable v1.2.1 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.1 [efcf1570] Setfield v1.1.2 [276daf66] SpecialFunctions v2.6.1 [171d559e] SplittablesBase v0.1.15 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.4 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 [24d252fe] ThreadedScans v0.1.0 [28d57a85] Transducers v0.4.85 [1986cc42] Unitful v1.25.1 [a7773ee8] UnitfulAtomic v1.0.0 [c4a57d5a] UnsafeArrays v1.0.8 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [8e850b90] libblastrampoline_jll v5.15.0+0 Testing Running tests... ┌ Warning: Setting virial to zeros leads to errors! Use on your own risk. └ @ AtomsCalculatorsUtilities.Calculators ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/calculators/zero_virial_calculator.jl:32 ┌ Warning: Setting virial to zeros leads to errors! Use on your own risk. └ @ AtomsCalculatorsUtilities.Calculators ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/calculators/zero_virial_calculator.jl:32 ┌ Warning: Setting virial to zeros leads to errors! Use on your own risk. └ @ AtomsCalculatorsUtilities.Calculators ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/calculators/zero_virial_calculator.jl:32 [ Info: Starting i-PI server ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "READY" ┌ Info: Recieved message └ message = "READY" ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "POSDATA" [ Info: Sending position data ┌ Info: Recieved message └ message = "POSDATA" [ Info: Position data sent ┌ Info: Sending message └ message = "STATUS" [ Info: Position data recieved ┌ Info: Recieved message └ message = "STATUS" ┌ Info: Sending message └ message = "HAVEDATA" ┌ Info: Recieved message └ message = "HAVEDATA" ┌ Info: Sending message └ message = "GETFORCE" ┌ Info: Recieved message └ message = "GETFORCE" ┌ Info: Sending message └ message = "FORCEREADY" ┌ Info: Recieved message └ message = "FORCEREADY" [ Info: Recieving forces ┌ Info: Sending message └ message = "EXIT" ┌ Warning: Assignment to `calc` in soft scope is ambiguous because a global variable by the same name exists: `calc` will be treated as a new local. Disambiguate by using `local calc` to suppress this warning or `global calc` to assign to the existing global variable. └ @ ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/test/test_fdtests.jl:103 Forces finite-difference test┌ Info: Recieved message └ message = "EXIT" [ Info: Exiting calculator ---------|----------- h | error ---------|----------- 1.0e-02 | 4.12e-02 1.0e-03 | 4.10e-03 1.0e-04 | 4.10e-04 1.0e-05 | 4.10e-05 1.0e-06 | 4.11e-06 1.0e-07 | 4.20e-07 1.0e-08 | 4.49e-07 1.0e-09 | 4.53e-06 1.0e-10 | 4.62e-05 1.0e-11 | 4.57e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.19e-02 1.0e-03 | 2.19e-03 1.0e-04 | 2.19e-04 1.0e-05 | 2.19e-05 1.0e-06 | 2.19e-06 1.0e-07 | 2.51e-07 1.0e-08 | 3.74e-07 1.0e-09 | 4.81e-06 1.0e-10 | 4.64e-05 1.0e-11 | 2.89e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.67e-01 1.0e-03 | 4.60e-01 1.0e-04 | 4.60e-01 1.0e-05 | 4.60e-01 1.0e-06 | 4.60e-01 1.0e-07 | 4.60e-01 1.0e-08 | 4.60e-01 1.0e-09 | 4.60e-01 1.0e-10 | 4.60e-01 1.0e-11 | 4.60e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.19e-02 1.0e-03 | 2.19e-03 1.0e-04 | 2.19e-04 1.0e-05 | 2.19e-05 1.0e-06 | 2.19e-06 1.0e-07 | 2.51e-07 1.0e-08 | 3.74e-07 1.0e-09 | 4.81e-06 1.0e-10 | 4.64e-05 1.0e-11 | 2.89e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.12e-02 1.0e-03 | 4.10e-03 1.0e-04 | 4.10e-04 1.0e-05 | 4.10e-05 1.0e-06 | 4.11e-06 1.0e-07 | 4.20e-07 1.0e-08 | 4.49e-07 1.0e-09 | 4.53e-06 1.0e-10 | 4.62e-05 1.0e-11 | 4.57e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.62e-01 1.0e-03 | 5.65e-01 1.0e-04 | 5.65e-01 1.0e-05 | 5.65e-01 1.0e-06 | 5.65e-01 1.0e-07 | 5.65e-01 1.0e-08 | 5.65e-01 1.0e-09 | 5.65e-01 1.0e-10 | 5.66e-01 1.0e-11 | 5.66e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.12e-02 1.0e-03 | 5.11e-03 1.0e-04 | 5.11e-04 1.0e-05 | 5.11e-05 1.0e-06 | 5.11e-06 1.0e-07 | 5.05e-07 1.0e-08 | 5.12e-07 1.0e-09 | 2.42e-06 1.0e-10 | 2.90e-05 1.0e-11 | 3.13e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.20e-02 1.0e-03 | 2.20e-03 1.0e-04 | 2.20e-04 1.0e-05 | 2.20e-05 1.0e-06 | 2.20e-06 1.0e-07 | 2.10e-07 1.0e-08 | 1.64e-07 1.0e-09 | 2.98e-06 1.0e-10 | 2.74e-05 1.0e-11 | 3.64e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.87e-01 1.0e-03 | 4.72e-01 1.0e-04 | 4.70e-01 1.0e-05 | 4.70e-01 1.0e-06 | 4.70e-01 1.0e-07 | 4.70e-01 1.0e-08 | 4.70e-01 1.0e-09 | 4.70e-01 1.0e-10 | 4.70e-01 1.0e-11 | 4.70e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.34e-02 1.0e-03 | 2.34e-03 1.0e-04 | 2.34e-04 1.0e-05 | 2.34e-05 1.0e-06 | 2.34e-06 1.0e-07 | 2.24e-07 1.0e-08 | 4.58e-07 1.0e-09 | 4.90e-06 1.0e-10 | 6.21e-05 1.0e-11 | 5.77e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.69e-02 1.0e-03 | 4.69e-03 1.0e-04 | 4.68e-04 1.0e-05 | 4.68e-05 1.0e-06 | 4.69e-06 1.0e-07 | 4.88e-07 1.0e-08 | 3.11e-07 1.0e-09 | 3.31e-06 1.0e-10 | 3.62e-05 1.0e-11 | 4.16e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.35e-01 1.0e-03 | 5.32e-01 1.0e-04 | 5.32e-01 1.0e-05 | 5.32e-01 1.0e-06 | 5.32e-01 1.0e-07 | 5.32e-01 1.0e-08 | 5.32e-01 1.0e-09 | 5.32e-01 1.0e-10 | 5.32e-01 1.0e-11 | 5.31e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 ┌ Warning: Assignment to `calc` in soft scope is ambiguous because a global variable by the same name exists: `calc` will be treated as a new local. Disambiguate by using `local calc` to suppress this warning or `global calc` to assign to the existing global variable. └ @ ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/test/test_fdtests.jl:125 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.44e-02 1.0e-03 | 4.45e-03 1.0e-04 | 4.45e-04 1.0e-05 | 4.45e-05 1.0e-06 | 4.45e-06 1.0e-07 | 4.42e-07 1.0e-08 | 4.50e-07 1.0e-09 | 4.13e-06 1.0e-10 | 4.61e-05 1.0e-11 | 4.07e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.05e-01 1.0e-03 | 4.18e-01 1.0e-04 | 4.20e-01 1.0e-05 | 4.20e-01 1.0e-06 | 4.20e-01 1.0e-07 | 4.20e-01 1.0e-08 | 4.20e-01 1.0e-09 | 4.20e-01 1.0e-10 | 4.20e-01 1.0e-11 | 4.20e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.65e-02 1.0e-03 | 4.64e-03 1.0e-04 | 4.64e-04 1.0e-05 | 4.64e-05 1.0e-06 | 4.63e-06 1.0e-07 | 4.63e-07 1.0e-08 | 2.84e-07 1.0e-09 | 4.96e-06 1.0e-10 | 4.21e-05 1.0e-11 | 2.98e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.44e-01 1.0e-03 | 4.21e-01 1.0e-04 | 4.19e-01 1.0e-05 | 4.19e-01 1.0e-06 | 4.19e-01 1.0e-07 | 4.19e-01 1.0e-08 | 4.19e-01 1.0e-09 | 4.19e-01 1.0e-10 | 4.19e-01 1.0e-11 | 4.18e-01 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 6.31e-02 1.0e-03 | 6.33e-03 1.0e-04 | 6.33e-04 1.0e-05 | 6.33e-05 1.0e-06 | 6.33e-06 1.0e-07 | 6.14e-07 1.0e-08 | 2.79e-07 1.0e-09 | 2.40e-06 1.0e-10 | 3.95e-05 1.0e-11 | 2.66e-04 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.76e-02 1.0e-03 | 2.76e-03 1.0e-04 | 2.76e-04 1.0e-05 | 2.76e-05 1.0e-06 | 2.76e-06 1.0e-07 | 2.91e-07 1.0e-08 | 6.82e-07 1.0e-09 | 3.53e-06 1.0e-10 | 5.46e-05 1.0e-11 | 3.49e-04 ---------|----------- ┌ Warning: It seems the finite-difference test has failed, which indicates │ that there is an inconsistency between the function and gradient │ evaluation. Please double-check this manually / visually. (It is │ also possible that the function being tested is poorly scaled.) └ @ AtomsCalculatorsUtilities.Testing ~/.julia/packages/AtomsCalculatorsUtilities/2ZKtJ/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.72e-02 1.0e-03 | 5.71e-03 1.0e-04 | 5.70e-04 1.0e-05 | 5.70e-05 1.0e-06 | 5.70e-06 1.0e-07 | 5.90e-07 1.0e-08 | 3.87e-07 1.0e-09 | 3.77e-06 1.0e-10 | 2.13e-05 1.0e-11 | 3.14e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.51e-02 1.0e-03 | 2.51e-03 1.0e-04 | 2.51e-04 1.0e-05 | 2.51e-05 1.0e-06 | 2.52e-06 1.0e-07 | 2.47e-07 1.0e-08 | 3.32e-07 1.0e-09 | 1.92e-06 1.0e-10 | 2.68e-05 1.0e-11 | 4.35e-04 ---------|----------- passed unit((position(sys, 1))[1]) = Å unit(((D.forces(sys, calc))[1])[1]) = eV nm^-1 unit(h0) = m Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-03 | 4.58e-03 1.0e-04 | 4.58e-04 1.0e-05 | 4.58e-05 1.0e-06 | 4.58e-06 1.0e-07 | 4.43e-07 1.0e-08 | 3.13e-07 1.0e-09 | 3.35e-06 1.0e-10 | 3.16e-05 1.0e-11 | 3.63e-04 1.0e-12 | 3.41e-03 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 1.62e-02 1.0e-03 | 1.62e-03 1.0e-04 | 1.62e-04 1.0e-05 | 1.62e-05 1.0e-06 | 1.62e-06 1.0e-07 | 1.83e-07 1.0e-08 | 2.92e-07 1.0e-09 | 3.06e-06 1.0e-10 | 4.47e-05 1.0e-11 | 4.58e-04 ---------|----------- passed Test Summary: | Pass Total Time AtomsCalculatorsUtilities.jl | 457 457 1m59.1s Testing AtomsCalculatorsUtilities tests passed Testing completed after 130.41s PkgEval succeeded after 220.31s