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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


Tests Errors Failures Skipped Success Rate Time
757 0 0 0 100% 343.4 s

Note: failures are anticipated and checked for with assertions while errors are unanticipated.


Package List

[Summary] [Package List] [Test Cases]


Package Tests Errors Failures Skipped Success Rate Time
ffx.potential.nonbonded 1 0 0 0 100% 0.177 s
ffx.potential.utils 3 0 0 0 100% 0.123 s
ffx.xray.parsers 6 0 0 0 100% 3.576 s
ffx.numerics.estimator 1 0 0 0 100% 8.118 s
ffx.numerics.spline 14 0 0 0 100% 0.190 s
ffx.numerics.integrate 7 0 0 0 100% 0.146 s
ffx.algorithms.groovy 85 0 0 0 100% 134.2 s
ffx.numerics.func1d 2 0 0 0 100% 0.024 s
ffx.numerics.multipole 68 0 0 0 100% 0.957 s
ffx.numerics.special 193 0 0 0 100% 3.015 s
ffx.xray 20 0 0 0 100% 31.32 s
ffx.realspace 1 0 0 0 100% 0.445 s
ffx.potential.parsers 1 0 0 0 100% 0.611 s
ffx.numerics.math 10 0 0 0 100% 0.174 s
ffx.numerics.fft 115 0 0 0 100% 3.005 s
ffx.crystal 13 0 0 0 100% 0.487 s
ffx.utilities 2 0 0 0 100% 0.029 s
ffx.potential.groovy 175 0 0 0 100% 134.2 s
ffx.algorithms.optimize 18 0 0 0 100% 21.91 s
ffx.potential.bonded 22 0 0 0 100% 0.794 s

Note: package statistics are not computed recursively, they only sum up all of its testsuites numbers.

ffx.potential.nonbonded

- Class Tests Errors Failures Skipped Success Rate Time
NeckIntegralTest 1 0 0 0 100% 0.177 s

ffx.potential.utils

- Class Tests Errors Failures Skipped Success Rate Time
SwitchFunctionTest 3 0 0 0 100% 0.123 s

ffx.xray.parsers

- Class Tests Errors Failures Skipped Success Rate Time
CIFFilterTest 2 0 0 0 100% 1.315 s
MTZFilterTest 4 0 0 0 100% 2.261 s

ffx.numerics.estimator

- Class Tests Errors Failures Skipped Success Rate Time
MBARHarmonicOscillatorsTest 1 0 0 0 100% 8.118 s

ffx.numerics.spline

- Class Tests Errors Failures Skipped Success Rate Time
UniformBSplineTest 14 0 0 0 100% 0.190 s

ffx.numerics.integrate

- Class Tests Errors Failures Skipped Success Rate Time
Integrate1DTest 6 0 0 0 100% 0.138 s
IntegrationTest 1 0 0 0 100% 0.008 s

ffx.algorithms.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 20 0 0 0 100% 3.174 s
DynamicsInitVelocitiesTest 1 0 0 0 100% 0.862 s
BARFilesTest 1 0 0 0 100% 0.030 s
OSTGradientTest 3 0 0 0 100% 2.213 s
MinimizeCrystalsTest 5 0 0 0 100% 6.035 s
ClusteringTest 2 0 0 0 100% 0.119 s
SimulatedAnnealingTest 1 0 0 0 100% 6.110 s
DynamicsBeemanBerendsenTest 1 0 0 0 100% 0.459 s
ThermodynamicsTest 21 0 0 0 100% 1.126 s
ManyBodyTest 7 0 0 0 100% 90.63 s
GenZTest 2 0 0 0 100% 0.097 s
DynamicsRESPANVETest 1 0 0 0 100% 1.462 s
DynamicsNVTTest 1 0 0 0 100% 17.16 s
MinimizeTest 3 0 0 0 100% 2.036 s
BARDualTopologyTest 1 0 0 0 100% 0.033 s
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.224 s
BARSingleTopologyTest 1 0 0 0 100% 0.041 s
DynamicsStochasticTest 9 0 0 0 100% 1.678 s
MBARFilesTest 1 0 0 0 100% 0.029 s
DynamicsNVETest 2 0 0 0 100% 0.627 s
DynamicsOpenMMStochasticTest 1 0 0 0 100% 0.018 s

ffx.numerics.func1d

- Class Tests Errors Failures Skipped Success Rate Time
QuasiLinearSwitchTest 2 0 0 0 100% 0.024 s

ffx.numerics.multipole

- Class Tests Errors Failures Skipped Success Rate Time
GKTensorQITest 12 0 0 0 100% 0.165 s
MultipoleTensorQITest 15 0 0 0 100% 0.213 s
MultipoleTensorTest 6 0 0 0 100% 0.062 s
MultipoleTensorQISIMDTest 2 0 0 0 100% 0.017 s
MultipoleTensorGlobalSIMDTest 2 0 0 0 100% 0.051 s
CombinedTensorTest 2 0 0 0 100% 0.001 s
GKTensorGlobalTest 12 0 0 0 100% 0.163 s
AMOEBAPlusMultipoleTensorGlobalTest 2 0 0 0 100% 0 s
MultipoleTensorGlobalTest 15 0 0 0 100% 0.285 s

ffx.numerics.special

- Class Tests Errors Failures Skipped Success Rate Time
ErfTest 68 0 0 0 100% 1.079 s
ModifiedBesselTest 125 0 0 0 100% 1.936 s

ffx.xray

- Class Tests Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 5.444 s
FormFactorTest 2 0 0 0 100% 0.057 s
XRayMinimizeTest 14 0 0 0 100% 25.72 s
FiniteDifferenceTest 1 0 0 0 100% 0.011 s
XRayManyBodyTest 1 0 0 0 100% 0.090 s

ffx.realspace

- Class Tests Errors Failures Skipped Success Rate Time
RealspaceManyBodyTest 1 0 0 0 100% 0.445 s

ffx.potential.parsers

- Class Tests Errors Failures Skipped Success Rate Time
ForceFieldFilterTest 1 0 0 0 100% 0.611 s

ffx.numerics.math

- Class Tests Errors Failures Skipped Success Rate Time
SquareRootTest 10 0 0 0 100% 0.174 s

ffx.numerics.fft

- Class Tests Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.102 s
Complex3DParallelTest 8 0 0 0 100% 0.300 s
Complex3DTest 4 0 0 0 100% 0.129 s
Real3DParallelTest 8 0 0 0 100% 0.262 s
ComplexTest 72 0 0 0 100% 1.831 s
Complex2DTest 16 0 0 0 100% 0.333 s
RealTest 3 0 0 0 100% 0.048 s

ffx.crystal

- Class Tests Errors Failures Skipped Success Rate Time
ReflectionListTest 6 0 0 0 100% 0.387 s
CrystalVolumeDerivativeTest 7 0 0 0 100% 0.100 s

ffx.utilities

- Class Tests Errors Failures Skipped Success Rate Time
Hybrid36Test 2 0 0 0 100% 0.029 s

ffx.potential.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.348 s
BiotypeTest 2 0 0 0 100% 0.236 s
OPLSAAEnergyTest 21 0 0 0 100% 9.975 s
MoveIntoUnitCellTest 2 0 0 0 100% 0.219 s
PhGradientTest 2 0 0 0 100% 3.033 s
TimerTest 2 0 0 0 100% 6.135 s
FFtoXMLTest 2 0 0 0 100% 0.264 s
VolumeTest 19 0 0 0 100% 14.40 s
SaveAsP1Test 2 0 0 0 100% 2.498 s
SolvatorTest 4 0 0 0 100% 1.847 s
EnergyTest 60 0 0 0 100% 24.06 s
SaveAsXYZTest 2 0 0 0 100% 0.267 s
ExportQETest 2 0 0 0 100% 0.190 s
PrepareSpaceGroupsTest 4 0 0 0 100% 24.76 s
Frac2CartTest 2 0 0 0 100% 0.201 s
ImportCIFTest 9 0 0 0 100% 0.910 s
LambdaGradientTest 4 0 0 0 100% 36.62 s
GKEnergyTest 32 0 0 0 100% 8.005 s
Cart2FracTest 2 0 0 0 100% 0.179 s

ffx.algorithms.optimize

- Class Tests Errors Failures Skipped Success Rate Time
PhRepexTest 2 0 0 0 100% 2.650 s
RotamerOptimizationTest 16 0 0 0 100% 19.26 s

ffx.potential.bonded

- Class Tests Errors Failures Skipped Success Rate Time
AngleTest 2 0 0 0 100% 0 s
MSNodeTest 3 0 0 0 100% 0 s
TorsionTest 1 0 0 0 100% 0 s
LoopClosureTest 1 0 0 0 100% 0.794 s
BondTest 6 0 0 0 100% 0 s
AtomTest 9 0 0 0 100% 0 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

testDecode 0 s
testEncode 0.007 s

ErfTest

testErf[0] 0.003 s
testErfc[0] 0.015 s
testErfcSpecialCases[0] 0.012 s
testErfSpecialCases[0] 0.015 s
testErf[1] 0.015 s
testErfc[1] 0.015 s
testErfcSpecialCases[1] 0.017 s
testErfSpecialCases[1] 0.016 s
testErf[2] 0.016 s
testErfc[2] 0.017 s
testErfcSpecialCases[2] 0.016 s
testErfSpecialCases[2] 0.016 s
testErf[3] 0.015 s
testErfc[3] 0.016 s
testErfcSpecialCases[3] 0.015 s
testErfSpecialCases[3] 0.017 s
testErf[4] 0.016 s
testErfc[4] 0.016 s
testErfcSpecialCases[4] 0.016 s
testErfSpecialCases[4] 0.015 s
testErf[5] 0.014 s
testErfc[5] 0.016 s
testErfcSpecialCases[5] 0.017 s
testErfSpecialCases[5] 0.014 s
testErf[6] 0.016 s
testErfc[6] 0.015 s
testErfcSpecialCases[6] 0.018 s
testErfSpecialCases[6] 0.017 s
testErf[7] 0.016 s
testErfc[7] 0.015 s
testErfcSpecialCases[7] 0.015 s
testErfSpecialCases[7] 0.014 s
testErf[8] 0.018 s
testErfc[8] 0.017 s
testErfcSpecialCases[8] 0.017 s
testErfSpecialCases[8] 0.016 s
testErf[9] 0.016 s
testErfc[9] 0.017 s
testErfcSpecialCases[9] 0.017 s
testErfSpecialCases[9] 0.016 s
testErf[10] 0.018 s
testErfc[10] 0.016 s
testErfcSpecialCases[10] 0.017 s
testErfSpecialCases[10] 0.015 s
testErf[11] 0.016 s
testErfc[11] 0.016 s
testErfcSpecialCases[11] 0.016 s
testErfSpecialCases[11] 0.016 s
testErf[12] 0.015 s
testErfc[12] 0.016 s
testErfcSpecialCases[12] 0.016 s
testErfSpecialCases[12] 0.016 s
testErf[13] 0.018 s
testErfc[13] 0.015 s
testErfcSpecialCases[13] 0.015 s
testErfSpecialCases[13] 0.015 s
testErf[14] 0.017 s
testErfc[14] 0.015 s
testErfcSpecialCases[14] 0.015 s
testErfSpecialCases[14] 0.015 s
testErf[15] 0.016 s
testErfc[15] 0.016 s
testErfcSpecialCases[15] 0.015 s
testErfSpecialCases[15] 0.017 s
testErf[16] 0.017 s
testErfc[16] 0.016 s
testErfcSpecialCases[16] 0.016 s
testErfSpecialCases[16] 0.015 s

Real3DTest

testConvolution[0] 0.029 s
testFft[0] 0.024 s
testConvolution[1] 0.022 s
testFft[1] 0.024 s

Complex3DParallelTest

testConvolution[0] 0.050 s
testFft[0] 0.051 s
testConvolution[1] 0.038 s
testFft[1] 0.038 s
testConvolution[2] 0.030 s
testFft[2] 0.030 s
testConvolution[3] 0.028 s
testFft[3] 0.030 s

Complex3DTest

testConvolution[0] 0.034 s
testFft[0] 0.034 s
testConvolution[1] 0.030 s
testFft[1] 0.029 s

MBARHarmonicOscillatorsTest

testMBAROscillators 8.117 s

Real3DParallelTest

testConvolution[0] 0.039 s
testFft[0] 0.034 s
testConvolution[1] 0.034 s
testFft[1] 0.039 s
testConvolution[2] 0.031 s
testFft[2] 0.027 s
testConvolution[3] 0.026 s
testFft[3] 0.030 s

QuasiLinearSwitchTest

testPoints[0] 0.010 s
testPoints[1] 0.011 s

GKTensorQITest

polarizationEnergyDirectTest 0.004 s
quadrupoleTensorTest 0.010 s
permanentEnergyAndGradientTest 0.012 s
chargeFiniteDifferenceTest 0.014 s
dipoleFiniteDifferenceTest 0.015 s
dipoleTensorTest 0.015 s
chargeTensorTest 0.016 s
polarizationEnergyAndGradientDirectTest 0.014 s
permanentEnergyTest 0.013 s
tensorAuxiliaryTest 0.016 s
polarizationEnergyTest 0.014 s
polarizationEnergyAndGradientTest 0.017 s

SquareRootTest

testInverseSqrt[0] 0.013 s
testSqrt[0] 0.019 s
testInverseSqrt[1] 0.018 s
testSqrt[1] 0.021 s
testInverseSqrt[2] 0.018 s
testSqrt[2] 0.018 s
testInverseSqrt[3] 0.017 s
testSqrt[3] 0.018 s
testInverseSqrt[4] 0.014 s
testSqrt[4] 0.016 s

MultipoleTensorQITest

multipoleTensorTest[0] 0.001 s
codeGenerationTest[0] 0.021 s
finiteDifferenceTest[0] 0.024 s
polarizationEnergyAndGradTest[0] 0.011 s
permanentMultipoleEnergyAndGradTest[0] 0.013 s
multipoleTensorTest[1] 0.013 s
codeGenerationTest[1] 0.014 s
finiteDifferenceTest[1] 0.014 s
polarizationEnergyAndGradTest[1] 0.013 s
permanentMultipoleEnergyAndGradTest[1] 0.014 s
multipoleTensorTest[2] 0.013 s
codeGenerationTest[2] 0.015 s
finiteDifferenceTest[2] 0.014 s
polarizationEnergyAndGradTest[2] 0.012 s
permanentMultipoleEnergyAndGradTest[2] 0.012 s

MultipoleTensorTest

tensorCountTest[0] 0.002 s
tensorIndexTest[0] 0.011 s
tensorCountTest[1] 0.010 s
tensorIndexTest[1] 0.012 s
tensorCountTest[2] 0.010 s
tensorIndexTest[2] 0.011 s

ComplexTest

testInterleavedSIMDNFFT[0] 0.118 s
testBlockedScalarNFFT[0] 0.045 s
testInterleavedScalarNFFT[0] 0.045 s
testInterleavedScalar[0] 0.023 s
testBlockedSIMDNFFT[0] 0.051 s
testBlockedSIMD[0] 0.022 s
testBlockedScalar[0] 0.017 s
testInterleavedSIMD[0] 0.020 s
testPreferredDimension[0] 0.015 s
testInterleavedSIMDNFFT[1] 0.071 s
testBlockedScalarNFFT[1] 0.054 s
testInterleavedScalarNFFT[1] 0.053 s
testInterleavedScalar[1] 0.019 s
testBlockedSIMDNFFT[1] 0.068 s
testBlockedSIMD[1] 0.018 s
testBlockedScalar[1] 0.021 s
testInterleavedSIMD[1] 0.023 s
testPreferredDimension[1] 0.016 s
testInterleavedSIMDNFFT[2] 0.049 s
testBlockedScalarNFFT[2] 0.031 s
testInterleavedScalarNFFT[2] 0.027 s
testInterleavedScalar[2] 0.014 s
testBlockedSIMDNFFT[2] 0.034 s
testBlockedSIMD[2] 0.016 s
testBlockedScalar[2] 0.018 s
testInterleavedSIMD[2] 0.019 s
testPreferredDimension[2] 0.016 s
testInterleavedSIMDNFFT[3] 0.026 s
testBlockedScalarNFFT[3] 0.022 s
testInterleavedScalarNFFT[3] 0.023 s
testInterleavedScalar[3] 0.017 s
testBlockedSIMDNFFT[3] 0.024 s
testBlockedSIMD[3] 0.014 s
testBlockedScalar[3] 0.023 s
testInterleavedSIMD[3] 0.020 s
testPreferredDimension[3] 0.018 s
testInterleavedSIMDNFFT[4] 0.024 s
testBlockedScalarNFFT[4] 0.025 s
testInterleavedScalarNFFT[4] 0.021 s
testInterleavedScalar[4] 0.018 s
testBlockedSIMDNFFT[4] 0.023 s
testBlockedSIMD[4] 0.019 s
testBlockedScalar[4] 0.019 s
testInterleavedSIMD[4] 0.018 s
testPreferredDimension[4] 0.017 s
testInterleavedSIMDNFFT[5] 0.019 s
testBlockedScalarNFFT[5] 0.019 s
testInterleavedScalarNFFT[5] 0.019 s
testInterleavedScalar[5] 0.018 s
testBlockedSIMDNFFT[5] 0.019 s
testBlockedSIMD[5] 0.018 s
testBlockedScalar[5] 0.019 s
testInterleavedSIMD[5] 0.018 s
testPreferredDimension[5] 0.018 s
testInterleavedSIMDNFFT[6] 0.028 s
testBlockedScalarNFFT[6] 0.018 s
testInterleavedScalarNFFT[6] 0.030 s
testInterleavedScalar[6] 0.020 s
testBlockedSIMDNFFT[6] 0.019 s
testBlockedSIMD[6] 0.018 s
testBlockedScalar[6] 0.017 s
testInterleavedSIMD[6] 0.020 s
testPreferredDimension[6] 0.018 s
testInterleavedSIMDNFFT[7] 0.021 s
testBlockedScalarNFFT[7] 0.019 s
testInterleavedScalarNFFT[7] 0.022 s
testInterleavedScalar[7] 0.020 s
testBlockedSIMDNFFT[7] 0.018 s
testBlockedSIMD[7] 0.019 s
testBlockedScalar[7] 0.019 s
testInterleavedSIMD[7] 0.022 s
testPreferredDimension[7] 0.019 s

MultipoleTensorQISIMDTest

polarizationEnergyAndGradientTest[0] 0.009 s
permanentMultipoleEnergyAndGradTest[0] 0.006 s

MultipoleTensorGlobalSIMDTest

polarizationEnergyAndGradientTest[0] 0.045 s
permanentMultipoleEnergyAndGradTest[0] 0.005 s

CombinedTensorTest

polarizationEnergyAndGradientTest[0] 0 s
permanentMultipoleEnergyAndGradTest[0] 0 s

Complex2DTest

testInterleavedScalar[0] 0.005 s
testBlockedScalarPacked[0] 0.021 s
testBlockedSIMDPacked[0] 0.023 s
testInterleavedSIMDPacked[0] 0.025 s
testBlockedSIMD[0] 0.022 s
testBlockedScalar[0] 0.022 s
testInterleavedSIMD[0] 0.022 s
testInterleavedScalarPacked[0] 0.020 s
testInterleavedScalar[1] 0.022 s
testBlockedScalarPacked[1] 0.022 s
testBlockedSIMDPacked[1] 0.020 s
testInterleavedSIMDPacked[1] 0.022 s
testBlockedSIMD[1] 0.021 s
testBlockedScalar[1] 0.022 s
testInterleavedSIMD[1] 0.020 s
testInterleavedScalarPacked[1] 0.021 s

GKTensorGlobalTest

polarizationEnergyDirectTest 0.005 s
quadrupoleTensorTest 0.011 s
permanentEnergyAndGradientTest 0.013 s
chargeFiniteDifferenceTest 0.017 s
dipoleFiniteDifferenceTest 0.013 s
dipoleTensorTest 0.013 s
chargeTensorTest 0.013 s
polarizationEnergyAndGradientDirectTest 0.014 s
permanentEnergyTest 0.015 s
tensorAuxiliaryTest 0.014 s
polarizationEnergyTest 0.015 s
polarizationEnergyAndGradientTest 0.015 s

Integrate1DTest

castToDoubleSetTest 0.022 s
testSinCosine 0.052 s
parallelTest 0.017 s
polynomialTest 0.012 s
testByBinIntegral 0.018 s
polynomialGrinderTest 0.014 s

ModifiedBesselTest

testFirstOrderModifiedBessel[0] 0.008 s
testZeroOrderModifiedBessel[0] 0.016 s
testlnI0[0] 0.016 s
testSpecialValues[0] 0.014 s
testi1OverI0[0] 0.017 s
testFirstOrderModifiedBessel[1] 0.014 s
testZeroOrderModifiedBessel[1] 0.013 s
testlnI0[1] 0.016 s
testSpecialValues[1] 0.015 s
testi1OverI0[1] 0.014 s
testFirstOrderModifiedBessel[2] 0.018 s
testZeroOrderModifiedBessel[2] 0.017 s
testlnI0[2] 0.016 s
testSpecialValues[2] 0.014 s
testi1OverI0[2] 0.017 s
testFirstOrderModifiedBessel[3] 0.016 s
testZeroOrderModifiedBessel[3] 0.016 s
testlnI0[3] 0.015 s
testSpecialValues[3] 0.014 s
testi1OverI0[3] 0.015 s
testFirstOrderModifiedBessel[4] 0.017 s
testZeroOrderModifiedBessel[4] 0.015 s
testlnI0[4] 0.015 s
testSpecialValues[4] 0.017 s
testi1OverI0[4] 0.015 s
testFirstOrderModifiedBessel[5] 0.015 s
testZeroOrderModifiedBessel[5] 0.016 s
testlnI0[5] 0.015 s
testSpecialValues[5] 0.016 s
testi1OverI0[5] 0.015 s
testFirstOrderModifiedBessel[6] 0.015 s
testZeroOrderModifiedBessel[6] 0.017 s
testlnI0[6] 0.016 s
testSpecialValues[6] 0.016 s
testi1OverI0[6] 0.016 s
testFirstOrderModifiedBessel[7] 0.015 s
testZeroOrderModifiedBessel[7] 0.016 s
testlnI0[7] 0.016 s
testSpecialValues[7] 0.016 s
testi1OverI0[7] 0.016 s
testFirstOrderModifiedBessel[8] 0.017 s
testZeroOrderModifiedBessel[8] 0.015 s
testlnI0[8] 0.018 s
testSpecialValues[8] 0.017 s
testi1OverI0[8] 0.017 s
testFirstOrderModifiedBessel[9] 0.015 s
testZeroOrderModifiedBessel[9] 0.017 s
testlnI0[9] 0.016 s
testSpecialValues[9] 0.016 s
testi1OverI0[9] 0.015 s
testFirstOrderModifiedBessel[10] 0.017 s
testZeroOrderModifiedBessel[10] 0.017 s
testlnI0[10] 0.015 s
testSpecialValues[10] 0.017 s
testi1OverI0[10] 0.015 s
testFirstOrderModifiedBessel[11] 0.015 s
testZeroOrderModifiedBessel[11] 0.015 s
testlnI0[11] 0.015 s
testSpecialValues[11] 0.015 s
testi1OverI0[11] 0.015 s
testFirstOrderModifiedBessel[12] 0.017 s
testZeroOrderModifiedBessel[12] 0.015 s
testlnI0[12] 0.016 s
testSpecialValues[12] 0.014 s
testi1OverI0[12] 0.015 s
testFirstOrderModifiedBessel[13] 0.015 s
testZeroOrderModifiedBessel[13] 0.015 s
testlnI0[13] 0.017 s
testSpecialValues[13] 0.015 s
testi1OverI0[13] 0.015 s
testFirstOrderModifiedBessel[14] 0.016 s
testZeroOrderModifiedBessel[14] 0.015 s
testlnI0[14] 0.016 s
testSpecialValues[14] 0.015 s
testi1OverI0[14] 0.017 s
testFirstOrderModifiedBessel[15] 0.014 s
testZeroOrderModifiedBessel[15] 0.014 s
testlnI0[15] 0.016 s
testSpecialValues[15] 0.016 s
testi1OverI0[15] 0.014 s
testFirstOrderModifiedBessel[16] 0.016 s
testZeroOrderModifiedBessel[16] 0.015 s
testlnI0[16] 0.015 s
testSpecialValues[16] 0.015 s
testi1OverI0[16] 0.016 s
testFirstOrderModifiedBessel[17] 0.015 s
testZeroOrderModifiedBessel[17] 0.015 s
testlnI0[17] 0.017 s
testSpecialValues[17] 0.015 s
testi1OverI0[17] 0.016 s
testFirstOrderModifiedBessel[18] 0.015 s
testZeroOrderModifiedBessel[18] 0.015 s
testlnI0[18] 0.015 s
testSpecialValues[18] 0.014 s
testi1OverI0[18] 0.017 s
testFirstOrderModifiedBessel[19] 0.015 s
testZeroOrderModifiedBessel[19] 0.015 s
testlnI0[19] 0.015 s
testSpecialValues[19] 0.015 s
testi1OverI0[19] 0.016 s
testFirstOrderModifiedBessel[20] 0.016 s
testZeroOrderModifiedBessel[20] 0.015 s
testlnI0[20] 0.015 s
testSpecialValues[20] 0.013 s
testi1OverI0[20] 0.015 s
testFirstOrderModifiedBessel[21] 0.015 s
testZeroOrderModifiedBessel[21] 0.016 s
testlnI0[21] 0.015 s
testSpecialValues[21] 0.016 s
testi1OverI0[21] 0.016 s
testFirstOrderModifiedBessel[22] 0.014 s
testZeroOrderModifiedBessel[22] 0.017 s
testlnI0[22] 0.016 s
testSpecialValues[22] 0.016 s
testi1OverI0[22] 0.013 s
testFirstOrderModifiedBessel[23] 0.013 s
testZeroOrderModifiedBessel[23] 0.011 s
testlnI0[23] 0.013 s
testSpecialValues[23] 0.014 s
testi1OverI0[23] 0.014 s
testFirstOrderModifiedBessel[24] 0.013 s
testZeroOrderModifiedBessel[24] 0.017 s
testlnI0[24] 0.014 s
testSpecialValues[24] 0.017 s
testi1OverI0[24] 0.017 s

AMOEBAPlusMultipoleTensorGlobalTest

inducedDipoleEnergyAndGradient[0] 0 s
permanentMultipoleEnergyAndGradTest[0] 0 s

MultipoleTensorGlobalTest

multipoleTensorTest[0] 0.036 s
finiteDifferenceTest[0] 0.022 s
codingGenerationTest[0] 0.045 s
polarizationEnergyAndGradTest[0] 0.011 s
permanentMultipoleEnergyAndGradTest[0] 0.010 s
multipoleTensorTest[1] 0.029 s
finiteDifferenceTest[1] 0.012 s
codingGenerationTest[1] 0.011 s
polarizationEnergyAndGradTest[1] 0.010 s
permanentMultipoleEnergyAndGradTest[1] 0.012 s
multipoleTensorTest[2] 0.014 s
finiteDifferenceTest[2] 0.015 s
codingGenerationTest[2] 0.012 s
polarizationEnergyAndGradTest[2] 0.013 s
permanentMultipoleEnergyAndGradTest[2] 0.014 s

IntegrationTest

integrationTest 0.007 s

UniformBSplineTest

testBSpline[0] 0.012 s
testBSplineDerivatives[0] 0.010 s
testBSpline[1] 0.012 s
testBSplineDerivatives[1] 0.014 s
testBSpline[2] 0.014 s
testBSplineDerivatives[2] 0.012 s
testBSpline[3] 0.013 s
testBSplineDerivatives[3] 0.015 s
testBSpline[4] 0.015 s
testBSplineDerivatives[4] 0.014 s
testBSpline[5] 0.013 s
testBSplineDerivatives[5] 0.012 s
testBSpline[6] 0.016 s
testBSplineDerivatives[6] 0.013 s

RealTest

testFft[0] 0.010 s
testFft[1] 0.018 s
testFft[2] 0.018 s

ReflectionListTest

testreflections[0] 0.204 s
testsize[0] 0.135 s
testreflections[1] 0.010 s
testsize[1] 0.010 s
testreflections[2] 0.009 s
testsize[2] 0.011 s

CrystalVolumeDerivativeTest

finiteDifferenceTest[0] 0.012 s
finiteDifferenceTest[1] 0.015 s
finiteDifferenceTest[2] 0.011 s
finiteDifferenceTest[3] 0.012 s
finiteDifferenceTest[4] 0.015 s
finiteDifferenceTest[5] 0.013 s
finiteDifferenceTest[6] 0.014 s

SaveAsPDBTest

testSaveAsPDBHelp 0.026 s
testSaveAsPDB 0.319 s

AngleTest

Angle_getCommonBond 0 s
Angle_getOtherBond 0 s

ForceFieldFilterTest

testParse 0.596 s

BiotypeTest

testBiotype 0.175 s
testBiotypeHelp 0.059 s

OPLSAAEnergyTest

testGradient[0] 0.614 s
testLambdaGradient[0] 1.233 s
testEnergy[0] 0.230 s
testGradient[1] 0.617 s
testLambdaGradient[1] 1.368 s
testEnergy[1] 0.290 s
testGradient[2] 0.285 s
testLambdaGradient[2] 0.987 s
testEnergy[2] 0.169 s
testGradient[3] 0.372 s
testLambdaGradient[3] 0.873 s
testEnergy[3] 0.173 s
testGradient[4] 0.204 s
testLambdaGradient[4] 0.464 s
testEnergy[4] 0.154 s
testGradient[5] 0.256 s
testLambdaGradient[5] 0.591 s
testEnergy[5] 0.163 s
testGradient[6] 0.232 s
testLambdaGradient[6] 0.562 s
testEnergy[6] 0.134 s

MoveIntoUnitCellTest

testMoveIntoUnitCell 0.176 s
testMoveIntoUnitCellHelp 0.042 s

PhGradientTest

testEndStateEnergyAndGradient[0] 1.809 s
testEndStateEnergyAndGradient[1] 1.222 s

TimerTest

testTimer 6.100 s
testTimerHelp 0.033 s

FFtoXMLTest

testFFtoXMLHelp 0.132 s
testFFtoXML 0.130 s

VolumeTest

testGaussVolEthylbenzene 0.115 s
testConnollyVDWCrambin 0.350 s
testGaussVolButane 0.100 s
testConnollySEVHydrogenCrambin 0.741 s
testConnollyMolecularHydrogenCrambin 0.573 s
testConnollyMolecularEthylbenzene 0.123 s
testConnollySEVHydrogenEthylbenzeneDerivatives 3.943 s
testConnollyMolecularHydrogenEthylbenzene 0.119 s
testGaussVolCrambin 0.333 s
testConnollySEVCrambin 0.338 s
testConnollyMolecularHydrogenButane 0.102 s
testGaussVolHydrogenEthylbenzeneDerivatives 4.378 s
testGaussVolCrambinDerivatives 2.321 s
testConnollySEVHydrogenButane 0.110 s
testConnollySEVHydrogenEthylbenzene 0.116 s
testConnollySEVButane 0.117 s
testConnollyMolecularCrambin 0.327 s
testConnollySEVEthylbenzene 0.115 s
testConnollyMolecularButane 0.082 s

SaveAsP1Test

testSaveAsP1 2.462 s
testSaveAsP1Help 0.032 s

SolvatorTest

testSolvator[0] 0.047 s
testSolvator[1] 0.697 s
testSolvator[2] 0.542 s
testSolvator[3] 0.559 s

SwitchFunctionTest

testPowerInterpolation 0.046 s
multSwitchTest 0.022 s
trigTest 0.051 s

MSNodeTest

MSNode_equals 0 s
MSNode_constructor 0 s
MSNode_destroy 0 s

EnergyTest

testGradient[0] 0.032 s
testLambdaGradient[0] 0.035 s
testEnergy[0] 2.263 s
testOpenMMEnergy[0] 0.033 s
testGradient[1] 0.032 s
testLambdaGradient[1] 0.031 s
testEnergy[1] 0.031 s
testOpenMMEnergy[1] 0.036 s
testGradient[2] 0.037 s
testLambdaGradient[2] 0.037 s
testEnergy[2] 0.034 s
testOpenMMEnergy[2] 0.037 s
testGradient[3] 0.329 s
testLambdaGradient[3] 0.625 s
testEnergy[3] 0.118 s
testOpenMMEnergy[3] 0.045 s
testGradient[4] 0.045 s
testLambdaGradient[4] 0.053 s
testEnergy[4] 0.598 s
testOpenMMEnergy[4] 0.036 s
testGradient[5] 0.352 s
testLambdaGradient[5] 1.087 s
testEnergy[5] 0.158 s
testOpenMMEnergy[5] 0.032 s
testGradient[6] 0.360 s
testLambdaGradient[6] 0.926 s
testEnergy[6] 0.166 s
testOpenMMEnergy[6] 0.031 s
testGradient[7] 0.188 s
testLambdaGradient[7] 0.869 s
testEnergy[7] 0.173 s
testOpenMMEnergy[7] 0.031 s
testGradient[8] 0.041 s
testLambdaGradient[8] 0.040 s
testEnergy[8] 3.161 s
testOpenMMEnergy[8] 0.034 s
testGradient[9] 0.039 s
testLambdaGradient[9] 0.037 s
testEnergy[9] 2.723 s
testOpenMMEnergy[9] 0.033 s
testGradient[10] 0.395 s
testLambdaGradient[10] 1.190 s
testEnergy[10] 0.163 s
testOpenMMEnergy[10] 0.034 s
testGradient[11] 0.645 s
testLambdaGradient[11] 1.427 s
testEnergy[11] 0.246 s
testOpenMMEnergy[11] 0.038 s
testGradient[12] 0.361 s
testLambdaGradient[12] 1.021 s
testEnergy[12] 0.135 s
testOpenMMEnergy[12] 0.036 s
testGradient[13] 0.396 s
testLambdaGradient[13] 1.157 s
testEnergy[13] 0.149 s
testOpenMMEnergy[13] 0.037 s
testGradient[14] 0.471 s
testLambdaGradient[14] 0.962 s
testEnergy[14] 0.182 s
testOpenMMEnergy[14] 0.040 s

SaveAsXYZTest

testSaveAsXYZHelp 0.039 s
testSaveAsXYZ 0.226 s

TorsionTest

Torsion_constructor 0 s

ExportQETest

testXYZtoQEHelp 0.057 s
testXYZtoQE 0.131 s

LoopClosureTest

loopTest[0] 0.793 s

PrepareSpaceGroupsTest

testPrepareSpaceGroups 12.40 s
testPrepareSpaceGroupsAChiral 9.147 s
testPrepareSpaceGroupHelp 0.042 s
testPrepareSpaceGroupsChiral 3.175 s

Frac2CartTest

testFrac2CartHelp 0.047 s
testFrac2Cart 0.152 s

BondTest

Bond_formsAngleWith 0 s
Bond_getCommonAtom 0 s
Bond_constructor 0 s
Bond_update 0 s
Bond_getOtherAtom2 0 s
Bond_getOtherAtom 0 s

ImportCIFTest

testImportCIFarc 0.172 s
testImportCIFpdb 0.134 s
testImportCIFWriteAsCIF 0.063 s
testImportCIFzPrimeChallenge 0.137 s
testImportCIFHelp 0.059 s
testImportCIFNoHydrogen 0.071 s
testImportCIF 0.075 s
testImportCIFdisulfide 0.076 s
testImportCIFMultipleMolecules 0.122 s

LambdaGradientTest

testLambdaGradientSymOp 20.81 s
testLambdaGradient 3.975 s
testLambdaGradientHelp 0.058 s
testLambdaGradientIntermolecularSoftcore 11.78 s

GKEnergyTest

testGradient[0] 0.035 s
testLambdaGradient[0] 0.036 s
testEnergy[0] 1.118 s
testOpenMMEnergy[0] 0.031 s
testGradient[1] 0.038 s
testLambdaGradient[1] 0.040 s
testEnergy[1] 0.595 s
testOpenMMEnergy[1] 0.032 s
testGradient[2] 0.037 s
testLambdaGradient[2] 0.040 s
testEnergy[2] 0.912 s
testOpenMMEnergy[2] 0.037 s
testGradient[3] 0.045 s
testLambdaGradient[3] 0.045 s
testEnergy[3] 0.915 s
testOpenMMEnergy[3] 0.040 s
testGradient[4] 0.038 s
testLambdaGradient[4] 0.034 s
testEnergy[4] 0.902 s
testOpenMMEnergy[4] 0.033 s
testGradient[5] 0.035 s
testLambdaGradient[5] 0.037 s
testEnergy[5] 0.921 s
testOpenMMEnergy[5] 0.034 s
testGradient[6] 0.035 s
testLambdaGradient[6] 0.037 s
testEnergy[6] 0.887 s
testOpenMMEnergy[6] 0.042 s
testGradient[7] 0.041 s
testLambdaGradient[7] 0.036 s
testEnergy[7] 0.835 s
testOpenMMEnergy[7] 0.059 s

NeckIntegralTest

testSettingConstants 0.175 s

Cart2FracTest

testCart2FractHelp 0.041 s
testCart2Frac 0.137 s

AtomTest

Atom_constructor3 0 s
Atom_constructor4 0 s
Atom_constructor 0 s
Atom_getBond 0 s
Atom_addTrajectoryCoords 0 s
Atom_equals 0 s
Atom_getNumBonds 0 s
Atom_destroy 0 s
Atom_isBonded 0 s

SuperposeCrystalsTest

testBaseSingleMTSuperposeCrystals2 0.190 s
testBaseSingleSuperposeCrystalsHandedness 0.090 s
testBaseAverageSuperposeCrystalsHydrogen 0.097 s
testAutoSymGeneration 0.925 s
testBaseSingleMTSuperposeCrystals 0.368 s
testBaseSingleSuperposeCrystalsHydrogen 0.109 s
testSuperposeCrystalsLongMolecule 0.150 s
testBaseAverageSuperposeCrystalsAlchemicalAtoms 0.163 s
testBaseSingleAUSuperposeCrystals 0.077 s
testBaseSingleSuperposeCrystalsZPrime2 0.102 s
testBaseAverageSuperposeCrystalsHandedness 0.055 s
testBaseSingleSuperposeCrystalsSohnckeGroup 0.058 s
testBaseAverageSuperposeCrystalsSohnckeGroup 0.056 s
testBaseAverageSuperposeCrystals 0.075 s
testBaseSingleSuperposeCrystalsSmallProtein 0.175 s
testBaseAverageSuperposeCrystalsSmallProtein 0.166 s
testBaseAverageSuperposeCrystalsZPrime2 0.095 s
testBaseAverageSuperposeCrystalsPrintSym 0.104 s
testSuperposeCrystalsHelp 0.034 s
testBaseSingleSuperposeCrystals 0.083 s

DynamicsInitVelocitiesTest

testDynamicsInitVelocities[0] 0.861 s

BARFilesTest

testBARHelp 0.029 s

OSTGradientTest

testOSTGradient[0] 1.402 s
testMetaDynamicsGradient[0] 0.767 s
testOSTBiasHelp[0] 0.043 s

MinimizeCrystalsTest

testCrystalMinFractional 1.600 s
testCrystalMinHelp 0.044 s
testCrystalMinCoords 0.572 s
testCrystalMinConvergenceCriteria 2.314 s
testCrystalMinIterations 1.504 s

ClusteringTest

testClusterHelp 0.030 s
testBaseCluster 0.087 s

SimulatedAnnealingTest

testSimulatedAnnealing[0] 6.109 s

DynamicsBeemanBerendsenTest

testDynamicsBeemanBerendsen[0] 0.458 s

PhRepexTest

testPhRepexExchangeValidity 1.311 s
testPhRepexRestarts 1.337 s

ThermodynamicsTest

testThermodynamics[0] 0.058 s
testThermodynamics[1] 0.026 s
testThermodynamics[2] 0.029 s
testThermodynamics[3] 0.031 s
testThermodynamics[4] 0.029 s
testThermodynamics[5] 0.029 s
testThermodynamics[6] 0.027 s
testThermodynamics[7] 0.028 s
testThermodynamics[8] 0.326 s
testThermodynamics[9] 0.024 s
testThermodynamics[10] 0.027 s
testThermodynamics[11] 0.028 s
testThermodynamics[12] 0.206 s
testThermodynamics[13] 0.026 s
testThermodynamics[14] 0.026 s
testThermodynamics[15] 0.025 s
testThermodynamics[16] 0.059 s
testThermodynamics[17] 0.029 s
testThermodynamics[18] 0.028 s
testThermodynamics[19] 0.031 s
testThermodynamics[20] 0.030 s

ManyBodyTest

testManyBodyBoxOptimization 10.83 s
testManyBodyBoxRestart 13.05 s
testManyBodyRestart 19.44 s
testManyBodyTitration 10.52 s
testManyBodyGlobal 24.58 s
testManyBodyMonteCarlo 12.14 s
testManyBodyHelp 0.067 s

GenZTest

testGenZHelp 0.057 s
testGenZ 0.038 s

DynamicsRESPANVETest

testRESPANVE[0] 1.459 s

DynamicsNVTTest

testDynamicsNVT[0] 17.16 s

MinimizeTest

testMinimizeIterations 0.830 s
testMinimizeConvergenceCriteria 1.166 s
testMinimizeHelp 0.039 s

BARDualTopologyTest

testBARHelp 0.031 s

DynamicsOpenMMRESPANVETest

testDynamicsOpenMMRESPANVE[0] 0.218 s

BARSingleTopologyTest

testBARHelp 0.040 s

DynamicsStochasticTest

testDynamicsStochasticRandomSeed[0] 0.490 s
testDynamicsStochasticRandomSeedFriction0[0] 0.027 s
testDynamicsStochasticRandomSeedFriction01[0] 0.029 s
testDynamicsStochasticRandomSeed[1] 0.028 s
testDynamicsStochasticRandomSeedFriction0[1] 0.543 s
testDynamicsStochasticRandomSeedFriction01[1] 0.022 s
testDynamicsStochasticRandomSeed[2] 0.021 s
testDynamicsStochasticRandomSeedFriction0[2] 0.023 s
testDynamicsStochasticRandomSeedFriction01[2] 0.494 s

MBARFilesTest

testMBARFiles 0.027 s

RotamerOptimizationTest

testSelfEnergyElimination[0] 1.633 s
testPairEnergyElimination[0] 1.586 s
testSelfEnergyElimination[1] 1.139 s
testPairEnergyElimination[1] 1.227 s
testSelfEnergyElimination[2] 1.225 s
testPairEnergyElimination[2] 1.161 s
testSelfEnergyElimination[3] 1.321 s
testPairEnergyElimination[3] 1.450 s
testSelfEnergyElimination[4] 1.013 s
testPairEnergyElimination[4] 1.064 s
testSelfEnergyElimination[5] 0.902 s
testPairEnergyElimination[5] 0.986 s
testSelfEnergyElimination[6] 1.024 s
testPairEnergyElimination[6] 0.941 s
testSelfEnergyElimination[7] 1.366 s
testPairEnergyElimination[7] 1.224 s

DynamicsNVETest

testDynamicsNVE[0] 0.579 s
testDynamicsHelp[0] 0.046 s

DynamicsOpenMMStochasticTest

testDynamicsOpenMMStochastic[0] 0.017 s

CIFFilterTest

testCIFFilter2DRM 0.333 s
testCIFFilter3DYC 0.979 s

CrystalReciprocalSpaceTest

test1NSFPermanent 3.109 s
test1N7SPermanent 2.332 s

FormFactorTest

testCarbonfrho 0.025 s
testCarbonFF 0.029 s

XRayMinimizeTest

testSplineFCTOESQ[0] 4.725 s
testSplineFOTOESQ[0] 3.380 s
testSplineF1F2[0] 3.366 s
testSplineFOFC[0] 3.309 s
testScaleBulk[0] 3.406 s
testSigmaA[0] 4.206 s
testCrystalStats[0] 3.150 s
testSplineFCTOESQ[1] 0.017 s
testSplineFOTOESQ[1] 0.018 s
testSplineF1F2[1] 0.021 s
testSplineFOFC[1] 0.022 s
testScaleBulk[1] 0.030 s
testSigmaA[1] 0.034 s
testCrystalStats[1] 0.034 s

FiniteDifferenceTest

testFiniteDifferences[0] 0.010 s

RealspaceManyBodyTest

testManyBodyHelp 0.438 s

MTZFilterTest

testMTZParams 1.011 s
testMTZReflectionList 0.096 s
testMTZReadFile 0.587 s
testMTZHKL 0.563 s

XRayManyBodyTest

testManyBodyHelp 0.089 s