Package evaluation of AtomsCalculatorsUtilities on Julia 1.13.0-DEV.449 (8d6b63c3a6*) started at 2025-04-29T05:21:08.454 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.4s ################################################################################ # Installation # Installing AtomsCalculatorsUtilities... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [9855a07e] + AtomsCalculatorsUtilities v0.1.7 Updating `~/.julia/environments/v1.13/Manifest.toml` [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.3.0 [dce04be8] + ArgCheck v2.5.0 [4fba245c] + ArrayInterface v7.18.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [9855a07e] + AtomsCalculatorsUtilities v0.1.7 [198e06fe] + BangBang v0.4.4 [9718e550] + Baselet v0.1.1 [62783981] + BitTwiddlingConvenienceFunctions v0.1.6 [8ce10254] + Bumper v0.7.1 [2a0fbf3d] + CPUSummary v0.2.6 [ae650224] + ChunkSplitters v3.1.2 [fb6a15b2] + CloseOpenIntervals v0.1.13 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.16.0 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.5.8 [adafc99b] + CpuId v0.3.1 [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 v0.9.4 [e189563c] + ExternalDocstrings v0.1.1 [41a02a25] + Folds v0.2.10 ⌅ [f6369f11] + ForwardDiff v0.10.38 [3e5b6fbb] + HostCPUFeatures v0.1.17 [615f187c] + IfElse v0.1.1 [22cec73e] + InitialValues v0.3.1 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.0 [10f19ff3] + LayoutPointers v0.1.17 [2ab3a3ac] + LogExpFunctions v0.3.29 [bdcacae8] + LoopVectorization v0.12.172 [1914dd2f] + MacroTools v0.5.16 [d125e4d3] + ManualMemory v0.1.8 [128add7d] + MicroCollections v0.2.0 [77ba4419] + NaNMath v1.1.3 [2fcf5ba9] + NeighbourLists v0.5.10 [6fd5a793] + Octavian v0.3.28 [6fe1bfb0] + OffsetArrays v1.17.0 [bac558e1] + OrderedCollections v1.8.0 [7b2266bf] + PeriodicTable v1.2.1 [1d0040c9] + PolyesterWeave v0.2.2 [aea7be01] + PrecompileTools v1.3.2 [21216c6a] + Preferences v1.4.3 [42d2dcc6] + Referenceables v0.1.3 [ae029012] + Requires v1.3.1 [94e857df] + SIMDTypes v0.1.0 [476501e8] + SLEEFPirates v0.6.43 [efcf1570] + Setfield v1.1.2 [276daf66] + SpecialFunctions v2.5.1 [171d559e] + SplittablesBase v0.1.15 [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 [d1fa6d79] + StrideArrays v0.1.29 [7792a7ef] + StrideArraysCore v0.5.7 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.0 [24d252fe] + ThreadedScans v0.1.0 [8290d209] + ThreadingUtilities v0.5.3 [28d57a85] + Transducers v0.4.84 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.22.0 [a7773ee8] + UnitfulAtomic v1.0.0 [c4a57d5a] + UnsafeArrays v1.0.7 [3d5dd08c] + VectorizationBase v0.21.71 [33b4df10] + VectorizedRNG v0.2.25 [3b853605] + VectorizedStatistics v0.5.10 [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 v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [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 v0.8.5+0 [8e850b90] + libblastrampoline_jll v5.12.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 4.4s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 266.76s ################################################################################ # Testing # Testing AtomsCalculatorsUtilities Status `/tmp/jl_PaU1Na/Project.toml` [a963bdd2] AtomsBase v0.5.1 [a3e0e189] AtomsCalculators v0.2.3 [9855a07e] AtomsCalculatorsUtilities v0.1.7 [8ce10254] Bumper v0.7.1 [ae650224] ChunkSplitters v3.1.2 [163ba53b] DiffResults v1.1.0 [41a02a25] Folds v0.2.10 ⌅ [f6369f11] ForwardDiff v0.10.38 [2fcf5ba9] NeighbourLists v0.5.10 [90137ffa] StaticArrays v1.9.13 [d1fa6d79] StrideArrays v0.1.29 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [37e2e46d] LinearAlgebra v1.12.0 [de0858da] Printf v1.11.0 [6462fe0b] Sockets v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_PaU1Na/Manifest.toml` [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.3.0 [dce04be8] ArgCheck v2.5.0 [4fba245c] ArrayInterface v7.18.0 [a963bdd2] AtomsBase v0.5.1 [a3e0e189] AtomsCalculators v0.2.3 [9855a07e] AtomsCalculatorsUtilities v0.1.7 [198e06fe] BangBang v0.4.4 [9718e550] Baselet v0.1.1 [62783981] BitTwiddlingConvenienceFunctions v0.1.6 [8ce10254] Bumper v0.7.1 [2a0fbf3d] CPUSummary v0.2.6 [ae650224] ChunkSplitters v3.1.2 [fb6a15b2] CloseOpenIntervals v0.1.13 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.16.0 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.5.8 [adafc99b] CpuId v0.3.1 [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 v0.9.4 [e189563c] ExternalDocstrings v0.1.1 [41a02a25] Folds v0.2.10 ⌅ [f6369f11] ForwardDiff v0.10.38 [3e5b6fbb] HostCPUFeatures v0.1.17 [615f187c] IfElse v0.1.1 [22cec73e] InitialValues v0.3.1 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.0 [10f19ff3] LayoutPointers v0.1.17 [2ab3a3ac] LogExpFunctions v0.3.29 [bdcacae8] LoopVectorization v0.12.172 [1914dd2f] MacroTools v0.5.16 [d125e4d3] ManualMemory v0.1.8 [128add7d] MicroCollections v0.2.0 [77ba4419] NaNMath v1.1.3 [2fcf5ba9] NeighbourLists v0.5.10 [6fd5a793] Octavian v0.3.28 [6fe1bfb0] OffsetArrays v1.17.0 [bac558e1] OrderedCollections v1.8.0 [7b2266bf] PeriodicTable v1.2.1 [1d0040c9] PolyesterWeave v0.2.2 [aea7be01] PrecompileTools v1.3.2 [21216c6a] Preferences v1.4.3 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.1 [94e857df] SIMDTypes v0.1.0 [476501e8] SLEEFPirates v0.6.43 [efcf1570] Setfield v1.1.2 [276daf66] SpecialFunctions v2.5.1 [171d559e] SplittablesBase v0.1.15 [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 [d1fa6d79] StrideArrays v0.1.29 [7792a7ef] StrideArraysCore v0.5.7 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.0 [24d252fe] ThreadedScans v0.1.0 [8290d209] ThreadingUtilities v0.5.3 [28d57a85] Transducers v0.4.84 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [c4a57d5a] UnsafeArrays v1.0.7 [3d5dd08c] VectorizationBase v0.21.71 [33b4df10] VectorizedRNG v0.2.25 [3b853605] VectorizedStatistics v0.5.10 [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 v1.12.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [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 v0.8.5+0 [8e850b90] libblastrampoline_jll v5.12.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... WARNING: llvmcall with integer pointers is deprecated. Use actual pointers instead, replacing i32 or i64 with i8* or ptr in __vstore!(Ptr{T}, VT, I, A, S, NT, Static.StaticInt{RS}) where {T<:Union{Bool, Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8}, VT<:Union{Bool, Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, SIMDTypes.Bit}, I<:Union{Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, Static.StaticInt{N} where N, VectorizationBase.LazyMulAdd{var"#s77", var"#s76", var"#s75"} where var"#s75"<:Union{Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, Static.StaticInt{N} where N} where var"#s76" where var"#s77", VectorizationBase.LazyMulAdd{var"#s77", var"#s76", var"#s75"} where var"#s75"<:Union{VectorizationBase.MM{W, X, I} where I<:Union{Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, Static.StaticInt{N} where N} where X, VectorizationBase.Unroll{var"#s77", var"#s76", var"#s75", var"#s41", W, M, X, I} where I where X where M where var"#s41" where var"#s75" where var"#s76" where var"#s77", VectorizationBase.Vec{W, T} where T} where var"#s76" where var"#s77" where W, VectorizationBase.MM{W, X, I} where I<:Union{Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, Static.StaticInt{N} where N} where X where W, VectorizationBase.Unroll{var"#s77", var"#s76", var"#s75", var"#s41", W, M, X, I} where I where X where M where var"#s41" where var"#s75" where var"#s76" where var"#s77" where W, VectorizationBase.Vec{W, T} where T where W}, A<:(Static.StaticBool{bool} where bool), S<:(Static.StaticBool{bool} where bool), NT<:(Static.StaticBool{bool} where bool), RS} at /home/pkgeval/.julia/packages/VectorizationBase/wHnQd/src/llvm_intrin/memory_addr.jl WARNING: llvmcall with integer pointers is deprecated. Use actual pointers instead, replacing i32 or i64 with i8* or ptr in __vstore!(Ptr{T}, VT, A, S, NT, Static.StaticInt{RS}) where {T<:Union{Bool, Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8}, VT<:Union{Bool, Float16, Float32, Float64, Int16, Int32, Int64, Int8, UInt16, UInt32, UInt64, UInt8, SIMDTypes.Bit}, A<:(Static.StaticBool{bool} where bool), S<:(Static.StaticBool{bool} where bool), NT<:(Static.StaticBool{bool} where bool), RS} at /home/pkgeval/.julia/packages/VectorizationBase/wHnQd/src/llvm_intrin/memory_addr.jl WARNING: llvmcall with integer pointers is deprecated. Use actual pointers instead, replacing i32 or i64 with i8* or ptr in initialize_task(Any) at /home/pkgeval/.julia/packages/ThreadingUtilities/nn4y1/src/ThreadingUtilities.jl ┌ Warning: Setting virial to zeros leads to errors! Use on your own risk. └ @ AtomsCalculatorsUtilities.Calculators ~/.julia/packages/AtomsCalculatorsUtilities/J2cfU/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/J2cfU/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/J2cfU/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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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: Position data sent ┌ Info: Sending message └ message = "STATUS" ┌ Info: Recieved message └ message = "POSDATA" [ 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" ┌ Info: Recieved message └ message = "EXIT" [ Info: Exiting calculator ┌ 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/J2cfU/test/test_fdtests.jl:103 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.49e-02 1.0e-03 | 4.49e-03 1.0e-04 | 4.49e-04 1.0e-05 | 4.49e-05 1.0e-06 | 4.49e-06 1.0e-07 | 4.70e-07 1.0e-08 | 4.32e-07 1.0e-09 | 4.10e-06 1.0e-10 | 4.50e-05 1.0e-11 | 5.09e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.00e-02 1.0e-03 | 2.00e-03 1.0e-04 | 2.00e-04 1.0e-05 | 2.00e-05 1.0e-06 | 2.00e-06 1.0e-07 | 2.12e-07 1.0e-08 | 5.26e-07 1.0e-09 | 2.83e-06 1.0e-10 | 2.41e-05 1.0e-11 | 2.42e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.15e-01 1.0e-03 | 5.04e-01 1.0e-04 | 5.03e-01 1.0e-05 | 5.03e-01 1.0e-06 | 5.03e-01 1.0e-07 | 5.03e-01 1.0e-08 | 5.03e-01 1.0e-09 | 5.03e-01 1.0e-10 | 5.03e-01 1.0e-11 | 5.02e-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/J2cfU/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.00e-02 1.0e-03 | 2.00e-03 1.0e-04 | 2.00e-04 1.0e-05 | 2.00e-05 1.0e-06 | 2.00e-06 1.0e-07 | 2.12e-07 1.0e-08 | 5.26e-07 1.0e-09 | 2.83e-06 1.0e-10 | 2.41e-05 1.0e-11 | 2.42e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.49e-02 1.0e-03 | 4.49e-03 1.0e-04 | 4.49e-04 1.0e-05 | 4.49e-05 1.0e-06 | 4.49e-06 1.0e-07 | 4.70e-07 1.0e-08 | 4.32e-07 1.0e-09 | 4.10e-06 1.0e-10 | 4.50e-05 1.0e-11 | 5.09e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.02e-01 1.0e-03 | 4.97e-01 1.0e-04 | 4.97e-01 1.0e-05 | 4.97e-01 1.0e-06 | 4.97e-01 1.0e-07 | 4.97e-01 1.0e-08 | 4.97e-01 1.0e-09 | 4.97e-01 1.0e-10 | 4.97e-01 1.0e-11 | 4.97e-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/J2cfU/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.37e-02 1.0e-03 | 5.37e-03 1.0e-04 | 5.37e-04 1.0e-05 | 5.37e-05 1.0e-06 | 5.38e-06 1.0e-07 | 5.59e-07 1.0e-08 | 4.91e-07 1.0e-09 | 3.86e-06 1.0e-10 | 5.38e-05 1.0e-11 | 4.62e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 1.82e-02 1.0e-03 | 1.82e-03 1.0e-04 | 1.82e-04 1.0e-05 | 1.82e-05 1.0e-06 | 1.81e-06 1.0e-07 | 1.92e-07 1.0e-08 | 2.54e-07 1.0e-09 | 5.88e-06 1.0e-10 | 3.15e-05 1.0e-11 | 5.51e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 6.02e-01 1.0e-03 | 5.84e-01 1.0e-04 | 5.83e-01 1.0e-05 | 5.82e-01 1.0e-06 | 5.82e-01 1.0e-07 | 5.82e-01 1.0e-08 | 5.82e-01 1.0e-09 | 5.82e-01 1.0e-10 | 5.82e-01 1.0e-11 | 5.82e-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/J2cfU/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.13e-02 1.0e-03 | 2.13e-03 1.0e-04 | 2.12e-04 1.0e-05 | 2.12e-05 1.0e-06 | 2.12e-06 1.0e-07 | 1.56e-07 1.0e-08 | 6.61e-07 1.0e-09 | 5.00e-06 1.0e-10 | 7.72e-05 1.0e-11 | 4.86e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.38e-02 1.0e-03 | 5.38e-03 1.0e-04 | 5.38e-04 1.0e-05 | 5.38e-05 1.0e-06 | 5.38e-06 1.0e-07 | 5.26e-07 1.0e-08 | 3.84e-07 1.0e-09 | 2.79e-06 1.0e-10 | 3.91e-05 1.0e-11 | 3.40e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.00e-01 1.0e-03 | 4.94e-01 1.0e-04 | 4.94e-01 1.0e-05 | 4.94e-01 1.0e-06 | 4.94e-01 1.0e-07 | 4.94e-01 1.0e-08 | 4.94e-01 1.0e-09 | 4.94e-01 1.0e-10 | 4.94e-01 1.0e-11 | 4.94e-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/J2cfU/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/J2cfU/test/test_fdtests.jl:125 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.35e-02 1.0e-03 | 5.33e-03 1.0e-04 | 5.33e-04 1.0e-05 | 5.33e-05 1.0e-06 | 5.33e-06 1.0e-07 | 5.45e-07 1.0e-08 | 1.78e-07 1.0e-09 | 2.22e-06 1.0e-10 | 2.84e-05 1.0e-11 | 2.35e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.98e-01 1.0e-03 | 5.92e-01 1.0e-04 | 5.91e-01 1.0e-05 | 5.91e-01 1.0e-06 | 5.91e-01 1.0e-07 | 5.91e-01 1.0e-08 | 5.91e-01 1.0e-09 | 5.91e-01 1.0e-10 | 5.91e-01 1.0e-11 | 5.91e-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/J2cfU/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.78e-02 1.0e-03 | 5.79e-03 1.0e-04 | 5.79e-04 1.0e-05 | 5.79e-05 1.0e-06 | 5.79e-06 1.0e-07 | 5.99e-07 1.0e-08 | 6.63e-07 1.0e-09 | 5.21e-06 1.0e-10 | 6.56e-05 1.0e-11 | 6.59e-04 ---------|----------- passed Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 5.26e-01 1.0e-03 | 5.34e-01 1.0e-04 | 5.36e-01 1.0e-05 | 5.36e-01 1.0e-06 | 5.37e-01 1.0e-07 | 5.37e-01 1.0e-08 | 5.37e-01 1.0e-09 | 5.37e-01 1.0e-10 | 5.36e-01 1.0e-11 | 5.37e-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/J2cfU/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.46e-02 1.0e-03 | 4.48e-03 1.0e-04 | 4.48e-04 1.0e-05 | 4.48e-05 1.0e-06 | 4.48e-06 1.0e-07 | 4.58e-07 1.0e-08 | 2.45e-07 1.0e-09 | 3.56e-06 1.0e-10 | 2.75e-05 1.0e-11 | 2.60e-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/J2cfU/src/testing/fdtests.jl:49 Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.44e-02 1.0e-03 | 2.44e-03 1.0e-04 | 2.44e-04 1.0e-05 | 2.44e-05 1.0e-06 | 2.44e-06 1.0e-07 | 2.19e-07 1.0e-08 | 5.95e-07 1.0e-09 | 5.74e-06 1.0e-10 | 7.45e-05 1.0e-11 | 7.17e-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/J2cfU/src/testing/fdtests.jl:49 Forces finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 4.14e-02 1.0e-03 | 4.13e-03 1.0e-04 | 4.13e-04 1.0e-05 | 4.13e-05 1.0e-06 | 4.13e-06 1.0e-07 | 4.14e-07 1.0e-08 | 3.07e-07 1.0e-09 | 2.78e-06 1.0e-10 | 3.18e-05 1.0e-11 | 2.63e-04 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 2.26e-02 1.0e-03 | 2.26e-03 1.0e-04 | 2.26e-04 1.0e-05 | 2.26e-05 1.0e-06 | 2.26e-06 1.0e-07 | 2.20e-07 1.0e-08 | 6.96e-07 1.0e-09 | 5.13e-06 1.0e-10 | 5.81e-05 1.0e-11 | 4.18e-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 | 4.84e-03 1.0e-04 | 4.84e-04 1.0e-05 | 4.84e-05 1.0e-06 | 4.84e-06 1.0e-07 | 4.41e-07 1.0e-08 | 3.76e-07 1.0e-09 | 3.81e-06 1.0e-10 | 4.05e-05 1.0e-11 | 4.50e-04 1.0e-12 | 3.20e-03 ---------|----------- passed Virial finite-difference test ---------|----------- h | error ---------|----------- 1.0e-02 | 1.81e-02 1.0e-03 | 1.81e-03 1.0e-04 | 1.81e-04 1.0e-05 | 1.81e-05 1.0e-06 | 1.82e-06 1.0e-07 | 2.17e-07 1.0e-08 | 4.14e-07 1.0e-09 | 3.12e-06 1.0e-10 | 2.76e-05 1.0e-11 | 4.20e-04 ---------|----------- passed Test Summary: | Pass Total Time AtomsCalculatorsUtilities.jl | 457 457 2m13.3s Testing AtomsCalculatorsUtilities tests passed Testing completed after 160.07s PkgEval succeeded after 457.03s