Surefire Report

Summary

Tests	Errors	Failures	Skipped	Success Rate	Time
757	0	0	0	100%	351.7 s

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

Package List

[Summary] [Package List] [Test Cases]

Package	Tests	Success Rate	Time
ffx.potential.nonbonded	1	100%	0.186 s
ffx.potential.utils	3	100%	0.144 s
ffx.xray.parsers	6	100%	3.654 s
ffx.numerics.estimator	1	100%	8.037 s
ffx.numerics.spline	14	100%	0.189 s
ffx.numerics.integrate	7	100%	0.170 s
ffx.algorithms.groovy	85	100%	137.0 s
ffx.numerics.func1d	2	100%	0.014 s
ffx.numerics.multipole	68	100%	0.807 s
ffx.numerics.special	193	100%	2.986 s
ffx.xray	20	100%	31.67 s
ffx.realspace	1	100%	0.433 s
ffx.potential.parsers	1	100%	0.688 s
ffx.numerics.math	10	100%	0.187 s
ffx.numerics.fft	115	100%	2.916 s
ffx.crystal	13	100%	0.461 s
ffx.utilities	2	100%	0.032 s
ffx.potential.groovy	175	100%	140.0 s
ffx.algorithms.optimize	18	100%	21.41 s
ffx.potential.bonded	22	100%	0.751 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%	0.186 s

ffx.potential.utils

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SwitchFunctionTest	3	0	0	0	100%	0.144 s

ffx.xray.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	CIFFilterTest	2	0	0	0	100%	1.386 s
	MTZFilterTest	4	0	0	0	100%	2.268 s

ffx.numerics.estimator

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	MBARHarmonicOscillatorsTest	1	0	0	0	100%	8.037 s

ffx.numerics.spline

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	UniformBSplineTest	14	0	0	0	100%	0.189 s

ffx.numerics.integrate

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Integrate1DTest	6	0	0	0	100%	0.154 s
	IntegrationTest	1	0	0	0	100%	0.016 s

ffx.algorithms.groovy

Class	Tests	Success Rate	Time
SuperposeCrystalsTest	20	100%	3.068 s
DynamicsInitVelocitiesTest	1	100%	0.815 s
BARFilesTest	1	100%	0.037 s
OSTGradientTest	3	100%	2.830 s
MinimizeCrystalsTest	5	100%	6.196 s
ClusteringTest	2	100%	0.085 s
SimulatedAnnealingTest	1	100%	6.023 s
DynamicsBeemanBerendsenTest	1	100%	0.494 s
ThermodynamicsTest	21	100%	1.172 s
ManyBodyTest	7	100%	93.74 s
GenZTest	2	100%	0.096 s
DynamicsRESPANVETest	1	100%	1.570 s
DynamicsNVTTest	1	100%	16.20 s
MinimizeTest	3	100%	1.931 s
BARDualTopologyTest	1	100%	0.030 s
DynamicsOpenMMRESPANVETest	1	100%	0.220 s
BARSingleTopologyTest	1	100%	0.042 s
DynamicsStochasticTest	9	100%	1.784 s
MBARFilesTest	1	100%	0.023 s
DynamicsNVETest	2	100%	0.675 s
DynamicsOpenMMStochasticTest	1	100%	0.018 s

ffx.numerics.func1d

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	QuasiLinearSwitchTest	2	0	0	0	100%	0.014 s

ffx.numerics.multipole

Class	Tests	Success Rate	Time
GKTensorQITest	12	100%	0.128 s
MultipoleTensorQITest	15	100%	0.188 s
MultipoleTensorTest	6	100%	0.045 s
MultipoleTensorQISIMDTest	2	100%	0.013 s
MultipoleTensorGlobalSIMDTest	2	100%	0.050 s
CombinedTensorTest	2	100%	0 s
GKTensorGlobalTest	12	100%	0.141 s
AMOEBAPlusMultipoleTensorGlobalTest	2	100%	0.001 s
MultipoleTensorGlobalTest	15	100%	0.241 s

ffx.numerics.special

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ErfTest	68	0	0	0	100%	1.054 s
	ModifiedBesselTest	125	0	0	0	100%	1.932 s

ffx.xray

Class	Tests	Success Rate	Time
CrystalReciprocalSpaceTest	2	100%	5.525 s
FormFactorTest	2	100%	0.054 s
XRayMinimizeTest	14	100%	25.99 s
FiniteDifferenceTest	1	100%	0.019 s
XRayManyBodyTest	1	100%	0.089 s

ffx.realspace

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RealspaceManyBodyTest	1	0	0	0	100%	0.433 s

ffx.potential.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ForceFieldFilterTest	1	0	0	0	100%	0.688 s

ffx.numerics.math

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SquareRootTest	10	0	0	0	100%	0.187 s

ffx.numerics.fft

Class	Tests	Success Rate	Time
Real3DTest	4	100%	0.091 s
Complex3DParallelTest	8	100%	0.286 s
Complex3DTest	4	100%	0.124 s
Real3DParallelTest	8	100%	0.268 s
ComplexTest	72	100%	1.764 s
Complex2DTest	16	100%	0.326 s
RealTest	3	100%	0.057 s

ffx.crystal

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ReflectionListTest	6	0	0	0	100%	0.365 s
	CrystalVolumeDerivativeTest	7	0	0	0	100%	0.096 s

ffx.utilities

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Hybrid36Test	2	0	0	0	100%	0.032 s

ffx.potential.groovy

Class	Tests	Success Rate	Time
SaveAsPDBTest	2	100%	0.283 s
BiotypeTest	2	100%	0.192 s
OPLSAAEnergyTest	21	100%	9.983 s
MoveIntoUnitCellTest	2	100%	0.220 s
PhGradientTest	2	100%	2.911 s
TimerTest	2	100%	6.706 s
FFtoXMLTest	2	100%	0.267 s
VolumeTest	19	100%	13.73 s
SaveAsP1Test	2	100%	2.613 s
SolvatorTest	4	100%	1.821 s
EnergyTest	60	100%	24.58 s
SaveAsXYZTest	2	100%	0.298 s
ExportQETest	2	100%	0.209 s
PrepareSpaceGroupsTest	4	100%	29.17 s
Frac2CartTest	2	100%	0.193 s
ImportCIFTest	9	100%	0.905 s
LambdaGradientTest	4	100%	37.59 s
GKEnergyTest	32	100%	8.124 s
Cart2FracTest	2	100%	0.156 s

ffx.algorithms.optimize

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	PhRepexTest	2	0	0	0	100%	2.701 s
	RotamerOptimizationTest	16	0	0	0	100%	18.70 s

ffx.potential.bonded

Class	Tests	Success Rate	Time
AngleTest	2	100%	0 s
MSNodeTest	3	100%	0 s
TorsionTest	1	100%	0 s
LoopClosureTest	1	100%	0.751 s
BondTest	6	100%	0 s
AtomTest	9	100%	0 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

	testDecode	0.002 s
	testEncode	0.018 s

ErfTest

	testErf[0]	0.002 s
	testErfc[0]	0.013 s
	testErfcSpecialCases[0]	0.015 s
	testErfSpecialCases[0]	0.017 s
	testErf[1]	0.014 s
	testErfc[1]	0.015 s
	testErfcSpecialCases[1]	0.016 s
	testErfSpecialCases[1]	0.015 s
	testErf[2]	0.014 s
	testErfc[2]	0.017 s
	testErfcSpecialCases[2]	0.014 s
	testErfSpecialCases[2]	0.016 s
	testErf[3]	0.015 s
	testErfc[3]	0.015 s
	testErfcSpecialCases[3]	0.015 s
	testErfSpecialCases[3]	0.014 s
	testErf[4]	0.015 s
	testErfc[4]	0.016 s
	testErfcSpecialCases[4]	0.015 s
	testErfSpecialCases[4]	0.015 s
	testErf[5]	0.015 s
	testErfc[5]	0.015 s
	testErfcSpecialCases[5]	0.014 s
	testErfSpecialCases[5]	0.016 s
	testErf[6]	0.015 s
	testErfc[6]	0.016 s
	testErfcSpecialCases[6]	0.014 s
	testErfSpecialCases[6]	0.016 s
	testErf[7]	0.015 s
	testErfc[7]	0.016 s
	testErfcSpecialCases[7]	0.015 s
	testErfSpecialCases[7]	0.015 s
	testErf[8]	0.016 s
	testErfc[8]	0.017 s
	testErfcSpecialCases[8]	0.015 s
	testErfSpecialCases[8]	0.015 s
	testErf[9]	0.020 s
	testErfc[9]	0.017 s
	testErfcSpecialCases[9]	0.017 s
	testErfSpecialCases[9]	0.015 s
	testErf[10]	0.017 s
	testErfc[10]	0.015 s
	testErfcSpecialCases[10]	0.016 s
	testErfSpecialCases[10]	0.017 s
	testErf[11]	0.016 s
	testErfc[11]	0.014 s
	testErfcSpecialCases[11]	0.016 s
	testErfSpecialCases[11]	0.015 s
	testErf[12]	0.016 s
	testErfc[12]	0.016 s
	testErfcSpecialCases[12]	0.016 s
	testErfSpecialCases[12]	0.014 s
	testErf[13]	0.018 s
	testErfc[13]	0.016 s
	testErfcSpecialCases[13]	0.017 s
	testErfSpecialCases[13]	0.016 s
	testErf[14]	0.016 s
	testErfc[14]	0.016 s
	testErfcSpecialCases[14]	0.014 s
	testErfSpecialCases[14]	0.015 s
	testErf[15]	0.017 s
	testErfc[15]	0.015 s
	testErfcSpecialCases[15]	0.017 s
	testErfSpecialCases[15]	0.016 s
	testErf[16]	0.015 s
	testErfc[16]	0.015 s
	testErfcSpecialCases[16]	0.014 s
	testErfSpecialCases[16]	0.016 s

Real3DTest

	testConvolution[0]	0.026 s
	testFft[0]	0.023 s
	testConvolution[1]	0.019 s
	testFft[1]	0.021 s

Complex3DParallelTest

	testConvolution[0]	0.044 s
	testFft[0]	0.045 s
	testConvolution[1]	0.037 s
	testFft[1]	0.035 s
	testConvolution[2]	0.032 s
	testFft[2]	0.032 s
	testConvolution[3]	0.030 s
	testFft[3]	0.029 s

Complex3DTest

	testConvolution[0]	0.034 s
	testFft[0]	0.033 s
	testConvolution[1]	0.029 s
	testFft[1]	0.027 s

MBARHarmonicOscillatorsTest

	testMBAROscillators	8.036 s

Real3DParallelTest

	testConvolution[0]	0.039 s
	testFft[0]	0.037 s
	testConvolution[1]	0.033 s
	testFft[1]	0.036 s
	testConvolution[2]	0.026 s
	testFft[2]	0.030 s
	testConvolution[3]	0.030 s
	testFft[3]	0.033 s

QuasiLinearSwitchTest

	testPoints[0]	0.004 s
	testPoints[1]	0.008 s

GKTensorQITest

	polarizationEnergyDirectTest	0 s
	quadrupoleTensorTest	0.009 s
	permanentEnergyAndGradientTest	0.007 s
	chargeFiniteDifferenceTest	0.010 s
	dipoleFiniteDifferenceTest	0.010 s
	dipoleTensorTest	0.011 s
	chargeTensorTest	0.014 s
	polarizationEnergyAndGradientDirectTest	0.012 s
	permanentEnergyTest	0.013 s
	tensorAuxiliaryTest	0.012 s
	polarizationEnergyTest	0.012 s
	polarizationEnergyAndGradientTest	0.014 s

SquareRootTest

	testInverseSqrt[0]	0.014 s
	testSqrt[0]	0.022 s
	testInverseSqrt[1]	0.016 s
	testSqrt[1]	0.019 s
	testInverseSqrt[2]	0.018 s
	testSqrt[2]	0.020 s
	testInverseSqrt[3]	0.018 s
	testSqrt[3]	0.019 s
	testInverseSqrt[4]	0.019 s
	testSqrt[4]	0.019 s

MultipoleTensorQITest

	multipoleTensorTest[0]	0 s
	codeGenerationTest[0]	0.012 s
	finiteDifferenceTest[0]	0.016 s
	polarizationEnergyAndGradTest[0]	0.009 s
	permanentMultipoleEnergyAndGradTest[0]	0.012 s
	multipoleTensorTest[1]	0.012 s
	codeGenerationTest[1]	0.012 s
	finiteDifferenceTest[1]	0.012 s
	polarizationEnergyAndGradTest[1]	0.013 s
	permanentMultipoleEnergyAndGradTest[1]	0.014 s
	multipoleTensorTest[2]	0.012 s
	codeGenerationTest[2]	0.012 s
	finiteDifferenceTest[2]	0.013 s
	polarizationEnergyAndGradTest[2]	0.014 s
	permanentMultipoleEnergyAndGradTest[2]	0.014 s

MultipoleTensorTest

	tensorCountTest[0]	0 s
	tensorIndexTest[0]	0.008 s
	tensorCountTest[1]	0.010 s
	tensorIndexTest[1]	0.009 s
	tensorCountTest[2]	0.009 s
	tensorIndexTest[2]	0.008 s

ComplexTest

	testInterleavedSIMDNFFT[0]	0.127 s
	testBlockedScalarNFFT[0]	0.047 s
	testInterleavedScalarNFFT[0]	0.050 s
	testInterleavedScalar[0]	0.022 s
	testBlockedSIMDNFFT[0]	0.054 s
	testBlockedSIMD[0]	0.019 s
	testBlockedScalar[0]	0.015 s
	testInterleavedSIMD[0]	0.014 s
	testPreferredDimension[0]	0.012 s
	testInterleavedSIMDNFFT[1]	0.053 s
	testBlockedScalarNFFT[1]	0.039 s
	testInterleavedScalarNFFT[1]	0.042 s
	testInterleavedScalar[1]	0.019 s
	testBlockedSIMDNFFT[1]	0.051 s
	testBlockedSIMD[1]	0.021 s
	testBlockedScalar[1]	0.023 s
	testInterleavedSIMD[1]	0.028 s
	testPreferredDimension[1]	0.018 s
	testInterleavedSIMDNFFT[2]	0.052 s
	testBlockedScalarNFFT[2]	0.033 s
	testInterleavedScalarNFFT[2]	0.045 s
	testInterleavedScalar[2]	0.016 s
	testBlockedSIMDNFFT[2]	0.036 s
	testBlockedSIMD[2]	0.017 s
	testBlockedScalar[2]	0.015 s
	testInterleavedSIMD[2]	0.017 s
	testPreferredDimension[2]	0.015 s
	testInterleavedSIMDNFFT[3]	0.025 s
	testBlockedScalarNFFT[3]	0.018 s
	testInterleavedScalarNFFT[3]	0.025 s
	testInterleavedScalar[3]	0.019 s
	testBlockedSIMDNFFT[3]	0.028 s
	testBlockedSIMD[3]	0.018 s
	testBlockedScalar[3]	0.018 s
	testInterleavedSIMD[3]	0.018 s
	testPreferredDimension[3]	0.017 s
	testInterleavedSIMDNFFT[4]	0.021 s
	testBlockedScalarNFFT[4]	0.023 s
	testInterleavedScalarNFFT[4]	0.022 s
	testInterleavedScalar[4]	0.019 s
	testBlockedSIMDNFFT[4]	0.023 s
	testBlockedSIMD[4]	0.021 s
	testBlockedScalar[4]	0.018 s
	testInterleavedSIMD[4]	0.018 s
	testPreferredDimension[4]	0.015 s
	testInterleavedSIMDNFFT[5]	0.018 s
	testBlockedScalarNFFT[5]	0.018 s
	testInterleavedScalarNFFT[5]	0.018 s
	testInterleavedScalar[5]	0.016 s
	testBlockedSIMDNFFT[5]	0.019 s
	testBlockedSIMD[5]	0.018 s
	testBlockedScalar[5]	0.020 s
	testInterleavedSIMD[5]	0.021 s
	testPreferredDimension[5]	0.017 s
	testInterleavedSIMDNFFT[6]	0.025 s
	testBlockedScalarNFFT[6]	0.017 s
	testInterleavedScalarNFFT[6]	0.025 s
	testInterleavedScalar[6]	0.018 s
	testBlockedSIMDNFFT[6]	0.020 s
	testBlockedSIMD[6]	0.015 s
	testBlockedScalar[6]	0.020 s
	testInterleavedSIMD[6]	0.017 s
	testPreferredDimension[6]	0.017 s
	testInterleavedSIMDNFFT[7]	0.020 s
	testBlockedScalarNFFT[7]	0.017 s
	testInterleavedScalarNFFT[7]	0.019 s
	testInterleavedScalar[7]	0.017 s
	testBlockedSIMDNFFT[7]	0.014 s
	testBlockedSIMD[7]	0.015 s
	testBlockedScalar[7]	0.017 s
	testInterleavedSIMD[7]	0.015 s
	testPreferredDimension[7]	0.017 s

MultipoleTensorQISIMDTest

	polarizationEnergyAndGradientTest[0]	0.007 s
	permanentMultipoleEnergyAndGradTest[0]	0.004 s

MultipoleTensorGlobalSIMDTest

	polarizationEnergyAndGradientTest[0]	0.045 s
	permanentMultipoleEnergyAndGradTest[0]	0.003 s

CombinedTensorTest

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

Complex2DTest

	testInterleavedScalar[0]	0.012 s
	testBlockedScalarPacked[0]	0.019 s
	testBlockedSIMDPacked[0]	0.023 s
	testInterleavedSIMDPacked[0]	0.023 s
	testBlockedSIMD[0]	0.023 s
	testBlockedScalar[0]	0.022 s
	testInterleavedSIMD[0]	0.020 s
	testInterleavedScalarPacked[0]	0.021 s
	testInterleavedScalar[1]	0.019 s
	testBlockedScalarPacked[1]	0.019 s
	testBlockedSIMDPacked[1]	0.020 s
	testInterleavedSIMDPacked[1]	0.021 s
	testBlockedSIMD[1]	0.022 s
	testBlockedScalar[1]	0.021 s
	testInterleavedSIMD[1]	0.020 s
	testInterleavedScalarPacked[1]	0.019 s

GKTensorGlobalTest

	polarizationEnergyDirectTest	0 s
	quadrupoleTensorTest	0.009 s
	permanentEnergyAndGradientTest	0.008 s
	chargeFiniteDifferenceTest	0.014 s
	dipoleFiniteDifferenceTest	0.011 s
	dipoleTensorTest	0.010 s
	chargeTensorTest	0.013 s
	polarizationEnergyAndGradientDirectTest	0.015 s
	permanentEnergyTest	0.014 s
	tensorAuxiliaryTest	0.015 s
	polarizationEnergyTest	0.014 s
	polarizationEnergyAndGradientTest	0.013 s

Integrate1DTest

	castToDoubleSetTest	0.033 s
	testSinCosine	0.061 s
	parallelTest	0.022 s
	polynomialTest	0.011 s
	testByBinIntegral	0.015 s
	polynomialGrinderTest	0.009 s

ModifiedBesselTest

	testFirstOrderModifiedBessel[0]	0 s
	testZeroOrderModifiedBessel[0]	0.008 s
	testlnI0[0]	0.013 s
	testSpecialValues[0]	0.012 s
	testi1OverI0[0]	0.013 s
	testFirstOrderModifiedBessel[1]	0.015 s
	testZeroOrderModifiedBessel[1]	0.014 s
	testlnI0[1]	0.016 s
	testSpecialValues[1]	0.016 s
	testi1OverI0[1]	0.016 s
	testFirstOrderModifiedBessel[2]	0.017 s
	testZeroOrderModifiedBessel[2]	0.015 s
	testlnI0[2]	0.016 s
	testSpecialValues[2]	0.016 s
	testi1OverI0[2]	0.015 s
	testFirstOrderModifiedBessel[3]	0.016 s
	testZeroOrderModifiedBessel[3]	0.016 s
	testlnI0[3]	0.017 s
	testSpecialValues[3]	0.017 s
	testi1OverI0[3]	0.017 s
	testFirstOrderModifiedBessel[4]	0.016 s
	testZeroOrderModifiedBessel[4]	0.015 s
	testlnI0[4]	0.014 s
	testSpecialValues[4]	0.015 s
	testi1OverI0[4]	0.015 s
	testFirstOrderModifiedBessel[5]	0.015 s
	testZeroOrderModifiedBessel[5]	0.014 s
	testlnI0[5]	0.016 s
	testSpecialValues[5]	0.015 s
	testi1OverI0[5]	0.017 s
	testFirstOrderModifiedBessel[6]	0.016 s
	testZeroOrderModifiedBessel[6]	0.016 s
	testlnI0[6]	0.015 s
	testSpecialValues[6]	0.014 s
	testi1OverI0[6]	0.015 s
	testFirstOrderModifiedBessel[7]	0.016 s
	testZeroOrderModifiedBessel[7]	0.016 s
	testlnI0[7]	0.014 s
	testSpecialValues[7]	0.016 s
	testi1OverI0[7]	0.016 s
	testFirstOrderModifiedBessel[8]	0.015 s
	testZeroOrderModifiedBessel[8]	0.016 s
	testlnI0[8]	0.015 s
	testSpecialValues[8]	0.014 s
	testi1OverI0[8]	0.016 s
	testFirstOrderModifiedBessel[9]	0.016 s
	testZeroOrderModifiedBessel[9]	0.016 s
	testlnI0[9]	0.014 s
	testSpecialValues[9]	0.016 s
	testi1OverI0[9]	0.016 s
	testFirstOrderModifiedBessel[10]	0.016 s
	testZeroOrderModifiedBessel[10]	0.014 s
	testlnI0[10]	0.017 s
	testSpecialValues[10]	0.016 s
	testi1OverI0[10]	0.017 s
	testFirstOrderModifiedBessel[11]	0.015 s
	testZeroOrderModifiedBessel[11]	0.016 s
	testlnI0[11]	0.016 s
	testSpecialValues[11]	0.017 s
	testi1OverI0[11]	0.015 s
	testFirstOrderModifiedBessel[12]	0.016 s
	testZeroOrderModifiedBessel[12]	0.016 s
	testlnI0[12]	0.014 s
	testSpecialValues[12]	0.015 s
	testi1OverI0[12]	0.015 s
	testFirstOrderModifiedBessel[13]	0.016 s
	testZeroOrderModifiedBessel[13]	0.016 s
	testlnI0[13]	0.017 s
	testSpecialValues[13]	0.014 s
	testi1OverI0[13]	0.015 s
	testFirstOrderModifiedBessel[14]	0.017 s
	testZeroOrderModifiedBessel[14]	0.016 s
	testlnI0[14]	0.016 s
	testSpecialValues[14]	0.015 s
	testi1OverI0[14]	0.017 s
	testFirstOrderModifiedBessel[15]	0.015 s
	testZeroOrderModifiedBessel[15]	0.014 s
	testlnI0[15]	0.015 s
	testSpecialValues[15]	0.017 s
	testi1OverI0[15]	0.016 s
	testFirstOrderModifiedBessel[16]	0.015 s
	testZeroOrderModifiedBessel[16]	0.015 s
	testlnI0[16]	0.015 s
	testSpecialValues[16]	0.016 s
	testi1OverI0[16]	0.015 s
	testFirstOrderModifiedBessel[17]	0.015 s
	testZeroOrderModifiedBessel[17]	0.015 s
	testlnI0[17]	0.015 s
	testSpecialValues[17]	0.016 s
	testi1OverI0[17]	0.016 s
	testFirstOrderModifiedBessel[18]	0.016 s
	testZeroOrderModifiedBessel[18]	0.015 s
	testlnI0[18]	0.017 s
	testSpecialValues[18]	0.016 s
	testi1OverI0[18]	0.015 s
	testFirstOrderModifiedBessel[19]	0.016 s
	testZeroOrderModifiedBessel[19]	0.016 s
	testlnI0[19]	0.017 s
	testSpecialValues[19]	0.015 s
	testi1OverI0[19]	0.015 s
	testFirstOrderModifiedBessel[20]	0.013 s
	testZeroOrderModifiedBessel[20]	0.015 s
	testlnI0[20]	0.013 s
	testSpecialValues[20]	0.016 s
	testi1OverI0[20]	0.017 s
	testFirstOrderModifiedBessel[21]	0.015 s
	testZeroOrderModifiedBessel[21]	0.015 s
	testlnI0[21]	0.017 s
	testSpecialValues[21]	0.015 s
	testi1OverI0[21]	0.016 s
	testFirstOrderModifiedBessel[22]	0.016 s
	testZeroOrderModifiedBessel[22]	0.016 s
	testlnI0[22]	0.014 s
	testSpecialValues[22]	0.016 s
	testi1OverI0[22]	0.015 s
	testFirstOrderModifiedBessel[23]	0.015 s
	testZeroOrderModifiedBessel[23]	0.016 s
	testlnI0[23]	0.015 s
	testSpecialValues[23]	0.016 s
	testi1OverI0[23]	0.015 s
	testFirstOrderModifiedBessel[24]	0.017 s
	testZeroOrderModifiedBessel[24]	0.014 s
	testlnI0[24]	0.015 s
	testSpecialValues[24]	0.015 s
	testi1OverI0[24]	0.016 s

AMOEBAPlusMultipoleTensorGlobalTest

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

MultipoleTensorGlobalTest

	multipoleTensorTest[0]	0.034 s
	finiteDifferenceTest[0]	0.016 s
	codingGenerationTest[0]	0.033 s
	polarizationEnergyAndGradTest[0]	0.008 s
	permanentMultipoleEnergyAndGradTest[0]	0.010 s
	multipoleTensorTest[1]	0.018 s
	finiteDifferenceTest[1]	0.009 s
	codingGenerationTest[1]	0.009 s
	polarizationEnergyAndGradTest[1]	0.010 s
	permanentMultipoleEnergyAndGradTest[1]	0.013 s
	multipoleTensorTest[2]	0.013 s
	finiteDifferenceTest[2]	0.015 s
	codingGenerationTest[2]	0.012 s
	polarizationEnergyAndGradTest[2]	0.013 s
	permanentMultipoleEnergyAndGradTest[2]	0.013 s

IntegrationTest

	integrationTest	0.015 s

UniformBSplineTest

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

RealTest

	testFft[0]	0.010 s
	testFft[1]	0.021 s
	testFft[2]	0.024 s

ReflectionListTest

	testreflections[0]	0.206 s
	testsize[0]	0.109 s
	testreflections[1]	0.009 s
	testsize[1]	0.010 s
	testreflections[2]	0.010 s
	testsize[2]	0.011 s

CrystalVolumeDerivativeTest

	finiteDifferenceTest[0]	0.010 s
	finiteDifferenceTest[1]	0.014 s
	finiteDifferenceTest[2]	0.016 s
	finiteDifferenceTest[3]	0.011 s
	finiteDifferenceTest[4]	0.014 s
	finiteDifferenceTest[5]	0.013 s
	finiteDifferenceTest[6]	0.013 s

SaveAsPDBTest

	testSaveAsPDBHelp	0.028 s
	testSaveAsPDB	0.252 s

AngleTest

	Angle_getCommonBond	0 s
	Angle_getOtherBond	0 s

ForceFieldFilterTest

	testParse	0.675 s

BiotypeTest

	testBiotype	0.141 s
	testBiotypeHelp	0.049 s

OPLSAAEnergyTest

	testGradient[0]	0.611 s
	testLambdaGradient[0]	1.313 s
	testEnergy[0]	0.276 s
	testGradient[1]	0.667 s
	testLambdaGradient[1]	1.199 s
	testEnergy[1]	0.204 s
	testGradient[2]	0.414 s
	testLambdaGradient[2]	1.031 s
	testEnergy[2]	0.159 s
	testGradient[3]	0.418 s
	testLambdaGradient[3]	0.735 s
	testEnergy[3]	0.178 s
	testGradient[4]	0.194 s
	testLambdaGradient[4]	0.462 s
	testEnergy[4]	0.110 s
	testGradient[5]	0.255 s
	testLambdaGradient[5]	0.684 s
	testEnergy[5]	0.172 s
	testGradient[6]	0.280 s
	testLambdaGradient[6]	0.432 s
	testEnergy[6]	0.185 s

MoveIntoUnitCellTest

	testMoveIntoUnitCell	0.188 s
	testMoveIntoUnitCellHelp	0.031 s

PhGradientTest

	testEndStateEnergyAndGradient[0]	1.590 s
	testEndStateEnergyAndGradient[1]	1.319 s

TimerTest

	testTimer	6.669 s
	testTimerHelp	0.036 s

FFtoXMLTest

	testFFtoXMLHelp	0.137 s
	testFFtoXML	0.128 s

VolumeTest

	testGaussVolEthylbenzene	0.137 s
	testConnollyVDWCrambin	0.346 s
	testGaussVolButane	0.130 s
	testConnollySEVHydrogenCrambin	0.742 s
	testConnollyMolecularHydrogenCrambin	0.545 s
	testConnollyMolecularEthylbenzene	0.122 s
	testConnollySEVHydrogenEthylbenzeneDerivatives	3.529 s
	testConnollyMolecularHydrogenEthylbenzene	0.117 s
	testGaussVolCrambin	0.281 s
	testConnollySEVCrambin	0.325 s
	testConnollyMolecularHydrogenButane	0.112 s
	testGaussVolHydrogenEthylbenzeneDerivatives	3.958 s
	testGaussVolCrambinDerivatives	2.509 s
	testConnollySEVHydrogenButane	0.114 s
	testConnollySEVHydrogenEthylbenzene	0.118 s
	testConnollySEVButane	0.106 s
	testConnollyMolecularCrambin	0.315 s
	testConnollySEVEthylbenzene	0.114 s
	testConnollyMolecularButane	0.111 s

SaveAsP1Test

	testSaveAsP1	2.577 s
	testSaveAsP1Help	0.032 s

SolvatorTest

	testSolvator[0]	0.038 s
	testSolvator[1]	0.689 s
	testSolvator[2]	0.575 s
	testSolvator[3]	0.516 s

SwitchFunctionTest

	testPowerInterpolation	0.059 s
	multSwitchTest	0.025 s
	trigTest	0.057 s

MSNodeTest

	MSNode_equals	0 s
	MSNode_constructor	0 s
	MSNode_destroy	0 s

EnergyTest

	testGradient[0]	0.030 s
	testLambdaGradient[0]	0.037 s
	testEnergy[0]	2.315 s
	testOpenMMEnergy[0]	0.034 s
	testGradient[1]	0.039 s
	testLambdaGradient[1]	0.040 s
	testEnergy[1]	0.043 s
	testOpenMMEnergy[1]	0.038 s
	testGradient[2]	0.034 s
	testLambdaGradient[2]	0.035 s
	testEnergy[2]	0.035 s
	testOpenMMEnergy[2]	0.035 s
	testGradient[3]	0.350 s
	testLambdaGradient[3]	0.630 s
	testEnergy[3]	0.128 s
	testOpenMMEnergy[3]	0.034 s
	testGradient[4]	0.035 s
	testLambdaGradient[4]	0.033 s
	testEnergy[4]	0.554 s
	testOpenMMEnergy[4]	0.043 s
	testGradient[5]	0.597 s
	testLambdaGradient[5]	1.369 s
	testEnergy[5]	0.141 s
	testOpenMMEnergy[5]	0.031 s
	testGradient[6]	0.334 s
	testLambdaGradient[6]	0.980 s
	testEnergy[6]	0.192 s
	testOpenMMEnergy[6]	0.034 s
	testGradient[7]	0.253 s
	testLambdaGradient[7]	0.843 s
	testEnergy[7]	0.199 s
	testOpenMMEnergy[7]	0.037 s
	testGradient[8]	0.036 s
	testLambdaGradient[8]	0.041 s
	testEnergy[8]	3.128 s
	testOpenMMEnergy[8]	0.037 s
	testGradient[9]	0.040 s
	testLambdaGradient[9]	0.038 s
	testEnergy[9]	2.643 s
	testOpenMMEnergy[9]	0.034 s
	testGradient[10]	0.400 s
	testLambdaGradient[10]	1.120 s
	testEnergy[10]	0.127 s
	testOpenMMEnergy[10]	0.039 s
	testGradient[11]	0.621 s
	testLambdaGradient[11]	1.333 s
	testEnergy[11]	0.231 s
	testOpenMMEnergy[11]	0.038 s
	testGradient[12]	0.438 s
	testLambdaGradient[12]	0.909 s
	testEnergy[12]	0.132 s
	testOpenMMEnergy[12]	0.035 s
	testGradient[13]	0.403 s
	testLambdaGradient[13]	1.066 s
	testEnergy[13]	0.185 s
	testOpenMMEnergy[13]	0.034 s
	testGradient[14]	0.443 s
	testLambdaGradient[14]	1.245 s
	testEnergy[14]	0.201 s
	testOpenMMEnergy[14]	0.041 s

SaveAsXYZTest

	testSaveAsXYZHelp	0.040 s
	testSaveAsXYZ	0.256 s

TorsionTest

	Torsion_constructor	0 s

ExportQETest

	testXYZtoQEHelp	0.054 s
	testXYZtoQE	0.152 s

LoopClosureTest

	loopTest[0]	0.750 s

PrepareSpaceGroupsTest

	testPrepareSpaceGroups	15.17 s
	testPrepareSpaceGroupsAChiral	10.03 s
	testPrepareSpaceGroupHelp	0.037 s
	testPrepareSpaceGroupsChiral	3.932 s

Frac2CartTest

	testFrac2CartHelp	0.052 s
	testFrac2Cart	0.139 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	0.168 s
	testImportCIFpdb	0.109 s
	testImportCIFWriteAsCIF	0.055 s
	testImportCIFzPrimeChallenge	0.137 s
	testImportCIFHelp	0.050 s
	testImportCIFNoHydrogen	0.086 s
	testImportCIF	0.084 s
	testImportCIFdisulfide	0.079 s
	testImportCIFMultipleMolecules	0.134 s

LambdaGradientTest

	testLambdaGradientSymOp	21.18 s
	testLambdaGradient	4.561 s
	testLambdaGradientHelp	0.065 s
	testLambdaGradientIntermolecularSoftcore	11.79 s

GKEnergyTest

	testGradient[0]	0.035 s
	testLambdaGradient[0]	0.038 s
	testEnergy[0]	1.186 s
	testOpenMMEnergy[0]	0.032 s
	testGradient[1]	0.033 s
	testLambdaGradient[1]	0.035 s
	testEnergy[1]	0.603 s
	testOpenMMEnergy[1]	0.037 s
	testGradient[2]	0.046 s
	testLambdaGradient[2]	0.045 s
	testEnergy[2]	1.021 s
	testOpenMMEnergy[2]	0.035 s
	testGradient[3]	0.038 s
	testLambdaGradient[3]	0.045 s
	testEnergy[3]	0.962 s
	testOpenMMEnergy[3]	0.032 s
	testGradient[4]	0.037 s
	testLambdaGradient[4]	0.036 s
	testEnergy[4]	0.911 s
	testOpenMMEnergy[4]	0.034 s
	testGradient[5]	0.044 s
	testLambdaGradient[5]	0.044 s
	testEnergy[5]	0.851 s
	testOpenMMEnergy[5]	0.034 s
	testGradient[6]	0.041 s
	testLambdaGradient[6]	0.048 s
	testEnergy[6]	0.791 s
	testOpenMMEnergy[6]	0.039 s
	testGradient[7]	0.039 s
	testLambdaGradient[7]	0.048 s
	testEnergy[7]	0.856 s
	testOpenMMEnergy[7]	0.045 s

NeckIntegralTest

	testSettingConstants	0.181 s

Cart2FracTest

	testCart2FractHelp	0.040 s
	testCart2Frac	0.114 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	0.163 s
	testBaseSingleSuperposeCrystalsHandedness	0.084 s
	testBaseAverageSuperposeCrystalsHydrogen	0.088 s
	testAutoSymGeneration	0.788 s
	testBaseSingleMTSuperposeCrystals	0.416 s
	testBaseSingleSuperposeCrystalsHydrogen	0.097 s
	testSuperposeCrystalsLongMolecule	0.138 s
	testBaseAverageSuperposeCrystalsAlchemicalAtoms	0.162 s
	testBaseSingleAUSuperposeCrystals	0.078 s
	testBaseSingleSuperposeCrystalsZPrime2	0.098 s
	testBaseAverageSuperposeCrystalsHandedness	0.056 s
	testBaseSingleSuperposeCrystalsSohnckeGroup	0.070 s
	testBaseAverageSuperposeCrystalsSohnckeGroup	0.057 s
	testBaseAverageSuperposeCrystals	0.091 s
	testBaseSingleSuperposeCrystalsSmallProtein	0.172 s
	testBaseAverageSuperposeCrystalsSmallProtein	0.170 s
	testBaseAverageSuperposeCrystalsZPrime2	0.099 s
	testBaseAverageSuperposeCrystalsPrintSym	0.104 s
	testSuperposeCrystalsHelp	0.045 s
	testBaseSingleSuperposeCrystals	0.089 s

DynamicsInitVelocitiesTest

	testDynamicsInitVelocities[0]	0.814 s

BARFilesTest

	testBARHelp	0.036 s

OSTGradientTest

	testOSTGradient[0]	1.522 s
	testMetaDynamicsGradient[0]	1.248 s
	testOSTBiasHelp[0]	0.057 s

MinimizeCrystalsTest

	testCrystalMinFractional	1.653 s
	testCrystalMinHelp	0.043 s
	testCrystalMinCoords	0.570 s
	testCrystalMinConvergenceCriteria	2.147 s
	testCrystalMinIterations	1.780 s

ClusteringTest

	testClusterHelp	0 s
	testBaseCluster	0.083 s

SimulatedAnnealingTest

	testSimulatedAnnealing[0]	6.022 s

DynamicsBeemanBerendsenTest

	testDynamicsBeemanBerendsen[0]	0.493 s

PhRepexTest

	testPhRepexExchangeValidity	1.326 s
	testPhRepexRestarts	1.374 s

ThermodynamicsTest

	testThermodynamics[0]	0.061 s
	testThermodynamics[1]	0.027 s
	testThermodynamics[2]	0.025 s
	testThermodynamics[3]	0.025 s
	testThermodynamics[4]	0.026 s
	testThermodynamics[5]	0.026 s
	testThermodynamics[6]	0.024 s
	testThermodynamics[7]	0.026 s
	testThermodynamics[8]	0.336 s
	testThermodynamics[9]	0.026 s
	testThermodynamics[10]	0.029 s
	testThermodynamics[11]	0.030 s
	testThermodynamics[12]	0.216 s
	testThermodynamics[13]	0.028 s
	testThermodynamics[14]	0.030 s
	testThermodynamics[15]	0.034 s
	testThermodynamics[16]	0.077 s
	testThermodynamics[17]	0.030 s
	testThermodynamics[18]	0.032 s
	testThermodynamics[19]	0.029 s
	testThermodynamics[20]	0.032 s

ManyBodyTest

	testManyBodyBoxOptimization	11.69 s
	testManyBodyBoxRestart	12.91 s
	testManyBodyRestart	20.29 s
	testManyBodyTitration	10.73 s
	testManyBodyGlobal	25.38 s
	testManyBodyMonteCarlo	12.66 s
	testManyBodyHelp	0.068 s

GenZTest

	testGenZHelp	0.065 s
	testGenZ	0.030 s

DynamicsRESPANVETest

	testRESPANVE[0]	1.567 s

DynamicsNVTTest

	testDynamicsNVT[0]	16.19 s

MinimizeTest

	testMinimizeIterations	0.713 s
	testMinimizeConvergenceCriteria	1.182 s
	testMinimizeHelp	0.035 s

BARDualTopologyTest

	testBARHelp	0.030 s

DynamicsOpenMMRESPANVETest

	testDynamicsOpenMMRESPANVE[0]	0.215 s

BARSingleTopologyTest

	testBARHelp	0.041 s

DynamicsStochasticTest

	testDynamicsStochasticRandomSeed[0]	0.581 s
	testDynamicsStochasticRandomSeedFriction0[0]	0.024 s
	testDynamicsStochasticRandomSeedFriction01[0]	0.029 s
	testDynamicsStochasticRandomSeed[1]	0.026 s
	testDynamicsStochasticRandomSeedFriction0[1]	0.500 s
	testDynamicsStochasticRandomSeedFriction01[1]	0.022 s
	testDynamicsStochasticRandomSeed[2]	0.028 s
	testDynamicsStochasticRandomSeedFriction0[2]	0.034 s
	testDynamicsStochasticRandomSeedFriction01[2]	0.538 s

MBARFilesTest

	testMBARFiles	0.022 s

RotamerOptimizationTest

	testSelfEnergyElimination[0]	1.442 s
	testPairEnergyElimination[0]	1.498 s
	testSelfEnergyElimination[1]	1.168 s
	testPairEnergyElimination[1]	1.161 s
	testSelfEnergyElimination[2]	1.076 s
	testPairEnergyElimination[2]	1.081 s
	testSelfEnergyElimination[3]	1.343 s
	testPairEnergyElimination[3]	1.403 s
	testSelfEnergyElimination[4]	1.155 s
	testPairEnergyElimination[4]	1.057 s
	testSelfEnergyElimination[5]	0.972 s
	testPairEnergyElimination[5]	0.998 s
	testSelfEnergyElimination[6]	0.917 s
	testPairEnergyElimination[6]	0.928 s
	testSelfEnergyElimination[7]	1.292 s
	testPairEnergyElimination[7]	1.211 s

DynamicsNVETest

	testDynamicsNVE[0]	0.626 s
	testDynamicsHelp[0]	0.047 s

DynamicsOpenMMStochasticTest

	testDynamicsOpenMMStochastic[0]	0.017 s

CIFFilterTest

	testCIFFilter2DRM	0.357 s
	testCIFFilter3DYC	1.026 s

CrystalReciprocalSpaceTest

	test1NSFPermanent	3.127 s
	test1N7SPermanent	2.396 s

FormFactorTest

	testCarbonfrho	0.021 s
	testCarbonFF	0.030 s

XRayMinimizeTest

	testSplineFCTOESQ[0]	4.800 s
	testSplineFOTOESQ[0]	3.441 s
	testSplineF1F2[0]	3.442 s
	testSplineFOFC[0]	3.426 s
	testScaleBulk[0]	3.341 s
	testSigmaA[0]	4.156 s
	testCrystalStats[0]	3.185 s
	testSplineFCTOESQ[1]	0.017 s
	testSplineFOTOESQ[1]	0.020 s
	testSplineF1F2[1]	0.023 s
	testSplineFOFC[1]	0.030 s
	testScaleBulk[1]	0.033 s
	testSigmaA[1]	0.036 s
	testCrystalStats[1]	0.032 s

FiniteDifferenceTest

	testFiniteDifferences[0]	0.017 s

RealspaceManyBodyTest

	testManyBodyHelp	0.428 s

MTZFilterTest

	testMTZParams	1.010 s
	testMTZReflectionList	0.092 s
	testMTZReadFile	0.580 s
	testMTZHKL	0.582 s

XRayManyBodyTest

	testManyBodyHelp	0.088 s