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1.6.0-DEV-36effbe10a.log
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Julia Version 1.6.0-DEV.1117
Commit 36effbe10a (2020-10-02 17:38 UTC)
Platform Info:
OS: Linux (x86_64-linux-gnu)
CPU: AMD EPYC 7502 32-Core Processor
WORD_SIZE: 64
LIBM: libopenlibm
LLVM: libLLVM-10.0.1 (ORCJIT, znver2)
Environment:
JULIA_DEPOT_PATH = ::/usr/local/share/julia
JULIA_NUM_THREADS = 2
Resolving package versions...
Installed ZipFile ────────────────────── v0.9.2
Installed Strided ────────────────────── v1.0.1
Installed CUDAapi ────────────────────── v4.0.0
Installed NNlib ──────────────────────── v0.7.4
Installed SpecialFunctions ───────────── v0.10.3
Installed HTTP ───────────────────────── v0.8.19
Installed DataStructures ─────────────── v0.17.20
Installed LRUCache ───────────────────── v1.1.0
Installed AbstractTrees ──────────────── v0.3.3
Installed FoldingTrees ───────────────── v1.0.1
Installed MbedTLS_jll ────────────────── v2.16.8+0
Installed Cthulhu ────────────────────── v1.2.2
Installed BinaryProvider ─────────────── v0.5.10
Installed CEnum ──────────────────────── v0.3.0
Installed TupleTools ─────────────────── v1.2.0
Installed CompilerSupportLibraries_jll ─ v0.3.3+0
Installed ProgressMeter ──────────────── v1.4.0
Installed Reexport ───────────────────── v0.2.0
Installed Adapt ──────────────────────── v1.1.0
Installed Requires ───────────────────── v1.1.0
Installed LLVM ───────────────────────── v1.7.0
Installed CUDAdrv ────────────────────── v6.3.0
Installed MbedTLS ────────────────────── v1.0.2
Installed GPUCompiler ────────────────── v0.2.0
Installed OpenSpecFun_jll ────────────── v0.5.3+3
Installed GPUArrays ──────────────────── v3.4.1
Installed GSL ────────────────────────── v0.6.0
Installed Zlib_jll ───────────────────── v1.2.11+16
Installed StringParserPEG ────────────── v1.1.0
Installed IniFile ────────────────────── v0.5.0
Installed Suppressor ─────────────────── v0.1.1
Installed TimerOutputs ───────────────── v0.5.6
Installed CUDAnative ─────────────────── v3.2.0
Installed CuArrays ───────────────────── v2.2.2
Installed AbstractFFTs ───────────────── v0.5.0
Installed MacroTools ─────────────────── v0.5.5
Installed OrderedCollections ─────────── v1.3.1
Installed Compat ─────────────────────── v2.2.1
Installed CodeTracking ───────────────── v1.0.3
Installed ExprTools ──────────────────── v0.1.2
Installed TensorOperations ───────────── v2.2.0
Installed QuantumLab ─────────────────── v1.0.1
Updating `~/.julia/environments/v1.6/Project.toml`
[e605e454] + QuantumLab v1.0.1
Updating `~/.julia/environments/v1.6/Manifest.toml`
[621f4979] + AbstractFFTs v0.5.0
[1520ce14] + AbstractTrees v0.3.3
[79e6a3ab] + Adapt v1.1.0
[b99e7846] + BinaryProvider v0.5.10
[fa961155] + CEnum v0.3.0
[3895d2a7] + CUDAapi v4.0.0
[c5f51814] + CUDAdrv v6.3.0
[be33ccc6] + CUDAnative v3.2.0
[da1fd8a2] + CodeTracking v1.0.3
[34da2185] + Compat v2.2.1
[e66e0078] + CompilerSupportLibraries_jll v0.3.3+0
[f68482b8] + Cthulhu v1.2.2
[3a865a2d] + CuArrays v2.2.2
[864edb3b] + DataStructures v0.17.20
[e2ba6199] + ExprTools v0.1.2
[1eca21be] + FoldingTrees v1.0.1
[0c68f7d7] + GPUArrays v3.4.1
[61eb1bfa] + GPUCompiler v0.2.0
[92c85e6c] + GSL v0.6.0
[cd3eb016] + HTTP v0.8.19
[83e8ac13] + IniFile v0.5.0
[929cbde3] + LLVM v1.7.0
[8ac3fa9e] + LRUCache v1.1.0
[1914dd2f] + MacroTools v0.5.5
[739be429] + MbedTLS v1.0.2
[c8ffd9c3] + MbedTLS_jll v2.16.8+0
[872c559c] + NNlib v0.7.4
[efe28fd5] + OpenSpecFun_jll v0.5.3+3
[bac558e1] + OrderedCollections v1.3.1
[92933f4c] + ProgressMeter v1.4.0
[e605e454] + QuantumLab v1.0.1
[189a3867] + Reexport v0.2.0
[ae029012] + Requires v1.1.0
[276daf66] + SpecialFunctions v0.10.3
[5e0ebb24] + Strided v1.0.1
[b0c8ea40] + StringParserPEG v1.1.0
[fd094767] + Suppressor v0.1.1
[6aa20fa7] + TensorOperations v2.2.0
[a759f4b9] + TimerOutputs v0.5.6
[9d95972d] + TupleTools v1.2.0
[a5390f91] + ZipFile v0.9.2
[83775a58] + Zlib_jll v1.2.11+16
[56f22d72] + Artifacts
[2a0f44e3] + Base64
[ade2ca70] + Dates
[8bb1440f] + DelimitedFiles
[8ba89e20] + Distributed
[b77e0a4c] + InteractiveUtils
[76f85450] + LibGit2
[8f399da3] + Libdl
[37e2e46d] + LinearAlgebra
[56ddb016] + Logging
[d6f4376e] + Markdown
[a63ad114] + Mmap
[44cfe95a] + Pkg
[de0858da] + Printf
[3fa0cd96] + REPL
[9a3f8284] + Random
[ea8e919c] + SHA
[9e88b42a] + Serialization
[1a1011a3] + SharedArrays
[6462fe0b] + Sockets
[2f01184e] + SparseArrays
[10745b16] + Statistics
[fa267f1f] + TOML
[8dfed614] + Test
[cf7118a7] + UUIDs
[4ec0a83e] + Unicode
Building GSL ───────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/5412051557d2c0d5a76f8d4b6a9b849123fac892/build.log`
Building QuantumLab → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/52f4e401b003dac0a43e3efcbca7bab4ebdd3b65/build.log`
Testing QuantumLab
Status `/tmp/jl_JQYacZ/Project.toml`
[e605e454] QuantumLab v1.0.1
[ade2ca70] Dates
[37e2e46d] LinearAlgebra
[d6f4376e] Markdown
[10745b16] Statistics
[8dfed614] Test
Status `/tmp/jl_JQYacZ/Manifest.toml`
[621f4979] AbstractFFTs v0.5.0
[1520ce14] AbstractTrees v0.3.3
[79e6a3ab] Adapt v1.1.0
[b99e7846] BinaryProvider v0.5.10
[fa961155] CEnum v0.3.0
[3895d2a7] CUDAapi v4.0.0
[c5f51814] CUDAdrv v6.3.0
[be33ccc6] CUDAnative v3.2.0
[da1fd8a2] CodeTracking v1.0.3
[34da2185] Compat v2.2.1
[e66e0078] CompilerSupportLibraries_jll v0.3.3+0
[f68482b8] Cthulhu v1.2.2
[3a865a2d] CuArrays v2.2.2
[864edb3b] DataStructures v0.17.20
[e2ba6199] ExprTools v0.1.2
[1eca21be] FoldingTrees v1.0.1
[0c68f7d7] GPUArrays v3.4.1
[61eb1bfa] GPUCompiler v0.2.0
[92c85e6c] GSL v0.6.0
[cd3eb016] HTTP v0.8.19
[83e8ac13] IniFile v0.5.0
[929cbde3] LLVM v1.7.0
[8ac3fa9e] LRUCache v1.1.0
[1914dd2f] MacroTools v0.5.5
[739be429] MbedTLS v1.0.2
[c8ffd9c3] MbedTLS_jll v2.16.8+0
[872c559c] NNlib v0.7.4
[efe28fd5] OpenSpecFun_jll v0.5.3+3
[bac558e1] OrderedCollections v1.3.1
[92933f4c] ProgressMeter v1.4.0
[e605e454] QuantumLab v1.0.1
[189a3867] Reexport v0.2.0
[ae029012] Requires v1.1.0
[276daf66] SpecialFunctions v0.10.3
[5e0ebb24] Strided v1.0.1
[b0c8ea40] StringParserPEG v1.1.0
[fd094767] Suppressor v0.1.1
[6aa20fa7] TensorOperations v2.2.0
[a759f4b9] TimerOutputs v0.5.6
[9d95972d] TupleTools v1.2.0
[a5390f91] ZipFile v0.9.2
[83775a58] Zlib_jll v1.2.11+16
[56f22d72] Artifacts
[2a0f44e3] Base64
[ade2ca70] Dates
[8bb1440f] DelimitedFiles
[8ba89e20] Distributed
[b77e0a4c] InteractiveUtils
[76f85450] LibGit2
[8f399da3] Libdl
[37e2e46d] LinearAlgebra
[56ddb016] Logging
[d6f4376e] Markdown
[a63ad114] Mmap
[44cfe95a] Pkg
[de0858da] Printf
[3fa0cd96] REPL
[9a3f8284] Random
[ea8e919c] SHA
[9e88b42a] Serialization
[1a1011a3] SharedArrays
[6462fe0b] Sockets
[2f01184e] SparseArrays
[10745b16] Statistics
[fa267f1f] TOML
[8dfed614] Test
[cf7118a7] UUIDs
[4ec0a83e] Unicode
Testing Running tests...
+ (ProgressMeter................ + (Reexport...................[K[K + DocumentationModule.........Done.
+ BaseModule..................Done.
+ MatrixModule................Done.
+ AtomModule..................Done.
+ GeometryModule..............Done.
+ BasisSetModule..............Done.
+ BasisFunctionsModule........Done.
+ ShellModule.................Done.
+ IntegralsModule............. + (GSL........................[K + IntegralsModule.............[KDone.
+ BasisModule.................Done.
+ LibInt2Module...............Done.
+ SpecialMatricesModule.......Done.
+ InitialGuessModule..........Done.
+ HartreeFockModule...........Done.
+ BasisSetExchangeModule......Done.
+ LaplaceModule...............Done.
+ ResolutionIdentityModule....Done.
[ Info: 2020/10/2 20:22:24,243 SETTING UP VARIABLES FOR FURTHER TESTING
[ Info: 2020/10/2 20:22:25,523 => READING: h2o.xyz -> h2o::Geometry
[ Info: 2020/10/2 20:22:25,851 => OBTAINING: BasisSetExchange -> sto3g::BasisSet
[ Info: BasisSet file sto-3g not found on disk. Obtaining from BasisSetExchange...
Downloaded pqs formatted basis sets to /home/pkgeval/pqs.zip.
[ Info: 2020/10/2 20:22:40,265 => COMPUTING: sto3g,h2o -> bas
[ Info: 2020/10/2 20:22:41,519 => COMPUTING: bas,h2o -> matrixOverlap, matrixKinetic, matrixNuclearAttraction, ERIs
[ Info: 2020/10/2 20:22:49,938 => COMPUTING: h2o -> matrixSADguess
[ Info: 2020/10/2 20:22:51,687 => COMPUTING: sto3g, h2o -> shells, shells_native
[ Info: 2020/10/2 20:22:52,332 => COMPUTING: (HartreeFock) shells, h2o, matrixSADguess -> density
[ Info: 2020/10/2 20:23:08,904 => COMPUTING: density, matrixKinetic, matrixNuclearAttraction, ERIs -> matrixFock
[ Info: 2020/10/2 20:23:09,258 => COMPUTING: shells, density -> S, T, J, K, Fock
[ Info: 2020/10/2 20:23:09,418 TESTING: DocumentationModule
[ Info: 2020/10/2 20:23:10,503 TESTING: Basic Functionality
[ Info: 2020/10/2 20:23:13,189 TESTING: IntegralsModule
[ Info: 2020/10/2 20:23:13,276 TESTING: InitialGuessModule
[ Info: 2020/10/2 20:23:13,362 TESTING: HartreeFock (bas, h2o, density)
[ Info: 2020/10/2 20:23:21,004 TESTING: Shells/LibInt2Shells/Basis equivalence
[ Info: 2020/10/2 20:23:22,272 TESTING: LibInt2Module
[ Info: 2020/10/2 20:23:27,357 TESTING: LaplaceModule
┌ Warning: Base.download is deprecated; use Downloads.download instead
│ caller = downloadLaplacePointsHackbusch(target::String) at LaplaceModule.jl:65
└ @ QuantumLab.LaplaceModule ~/.julia/packages/QuantumLab/cMpSm/src/SubModules/LaplaceModule.jl:65
Expecting warning below:
┌ Warning: numberOfPoints not sufficiently large ?!
└ @ QuantumLab.LaplaceModule ~/.julia/packages/QuantumLab/cMpSm/src/SubModules/LaplaceModule.jl:121
[ Info: 2020/10/2 20:23:43,566 TESTING: RIModule
Using RIK
[ Info: 2020/10/2 20:24:31,007 TESTING: SpecialMatricesModule
[ Info: 2020/10/2 20:24:40,873 TESTING: DISPLAY FUNCTIONS
GaussianBasis
contractedBFs:
ContractedGaussianBasisFunction
0.2769343550790519 × PrimitiveGaussianBasisFunction
center: Position(1.419184322015682, 0.3666068688029857, 0.0)
exponent: 3.425250914
mqn: MQuantumNumber(0, 0, 0)
0.2678388516094788 × PrimitiveGaussianBasisFunction
center: Position(1.419184322015682, 0.3666068688029857, 0.0)
exponent: 0.6239137298
mqn: MQuantumNumber(0, 0, 0)
0.08347367112984118 × PrimitiveGaussianBasisFunction
center: Position(1.419184322015682, 0.3666068688029857, 0.0)
exponent: 0.168855404
mqn: MQuantumNumber(0, 0, 0)
ContractedGaussianBasisFunction
4.251943277787213 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 130.7093214
mqn: MQuantumNumber(0, 0, 0)
4.112294424204079 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 23.80886605
mqn: MQuantumNumber(0, 0, 0)
1.2816225514343584 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 6.443608313
mqn: MQuantumNumber(0, 0, 0)
ContractedGaussianBasisFunction
-0.23941300494568937 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 5.033151319
mqn: MQuantumNumber(0, 0, 0)
0.32023423543952656 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 1.169596125
mqn: MQuantumNumber(0, 0, 0)
0.24168555455632076 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 0.38038896
mqn: MQuantumNumber(0, 0, 0)
ContractedGaussianBasisFunction
1.675450196119515 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 5.033151319
mqn: MQuantumNumber(1, 0, 0)
1.0535680440115096 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 1.169596125
mqn: MQuantumNumber(1, 0, 0)
0.16690287908808332 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 0.38038896
mqn: MQuantumNumber(1, 0, 0)
ContractedGaussianBasisFunction
1.675450196119515 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 5.033151319
mqn: MQuantumNumber(0, 1, 0)
1.0535680440115096 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 1.169596125
mqn: MQuantumNumber(0, 1, 0)
0.16690287908808332 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 0.38038896
mqn: MQuantumNumber(0, 1, 0)
ContractedGaussianBasisFunction
1.675450196119515 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 5.033151319
mqn: MQuantumNumber(0, 0, 1)
1.0535680440115096 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 1.169596125
mqn: MQuantumNumber(0, 0, 1)
0.16690287908808332 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 0.38038896
mqn: MQuantumNumber(0, 0, 1)
ContractedGaussianBasisFunction
0.2769343550790519 × PrimitiveGaussianBasisFunction
center: Position(-1.419184322015682, 0.3666068688029857, 0.0)
exponent: 3.425250914
mqn: MQuantumNumber(0, 0, 0)
0.2678388516094788 × PrimitiveGaussianBasisFunction
center: Position(-1.419184322015682, 0.3666068688029857, 0.0)
exponent: 0.6239137298
mqn: MQuantumNumber(0, 0, 0)
0.08347367112984118 × PrimitiveGaussianBasisFunction
center: Position(-1.419184322015682, 0.3666068688029857, 0.0)
exponent: 0.168855404
mqn: MQuantumNumber(0, 0, 0)
ContractedGaussianBasisFunction
-0.23941300494568937 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 5.033151319
mqn: MQuantumNumber(0, 0, 0)
0.32023423543952656 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 1.169596125
mqn: MQuantumNumber(0, 0, 0)
0.24168555455632076 × PrimitiveGaussianBasisFunction
center: Position(0.0, -0.7332137376059714, 0.0)
exponent: 0.38038896
mqn: MQuantumNumber(0, 0, 0)
• M. Mustermann, J. Stup. Mistakes 1, 12 (2016) • M. Mustermann personal note • C. Darwin: On the Origin of Species (ISBN 978-0451529060) Citations:
≡≡≡≡≡≡≡≡≡≡≡≡ • C. Darwin: On the Origin of Species (ISBN 978-0451529060) • M. Mustermann, J. Stup. Mistakes 1, 12 (2016) Documentation
≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡ Why, god, why??
Citations:
≡≡≡≡≡≡≡≡≡≡≡≡ • C. Darwin: On the Origin of Species (ISBN 978-0451529060) • M. Mustermann, J. Stup. Mistakes 1, 12 (2016) Citations:
≡≡≡≡≡≡≡≡≡≡≡≡ • M. Mustermann, J. Stup. Mistakes 1, 12 (2016) • M. Mustermann, J. Stup. Mistakes 1, 12 (2016) Documentation
≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡ I_x = Integratex^m Exp[-ζ x^2], {x,-∞,∞} (acc. to Fundament. of Mol.
Integr. Eval. by Fermann, Valeev)
Citations:
≡≡≡≡≡≡≡≡≡≡≡≡ • Fundament. of Mol. Integr. Eval. by Fermann, Valeev S-Shell @ Position(0.0, 0.0, 0.0)
Exponents: 1.000000 2.000000 3.000000
Coefficients: 0.100000 0.200000 0.300000
Exponential Factor Weight
------------------ ------
0.0444727484199638 0.114302
0.2358353383948913 0.269522
0.5864363222298794 0.433585
1.1078581554411662 0.612260
1.8183015598275223 0.813049
2.7445816064422881 1.045829
3.9250044427726016 1.323903
5.4134467713801770 1.665375
7.2850678282274322 2.095110
9.6445671857627477 2.648081
12.6393174596343432 3.376349
16.4835550737440464 4.365845
21.5113546711816177 5.782996
28.3209506851604225 8.040311
38.3501270336673912 12.779330
CONGRATULATIONS!! ALL TESTS COMPLETED!
S-Shell (LibInt2) @ (1.419184, 0.366607, 0.000000)
Exponents: 3.425251 0.623914 0.168855
Coefficients: 0.276934 0.267839 0.083474
Testing QuantumLab tests passed