Surefire Report

Summary

Tests	Errors	Failures	Skipped	Success Rate	Time
779	0	0	0	100%	438.7 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.algorithms.commands	85	100%	124.0 s
ffx.potential.nonbonded	1	100%	0.003 s
ffx.potential.utils	3	100%	0.141 s
ffx.xray.parsers	6	100%	3.579 s
ffx.numerics.estimator	1	100%	6.050 s
ffx.numerics.spline	14	100%	0.205 s
ffx.numerics.integrate	7	100%	0.179 s
ffx.potential.commands	175	100%	132.7 s
ffx.numerics.func1d	2	100%	0.030 s
ffx.numerics.multipole	68	100%	0.928 s
ffx.numerics.quickhull	2	100%	1.006 s
ffx.numerics.special	193	100%	3.312 s
ffx.xray	26	100%	139.9 s
ffx.realspace	1	100%	0.408 s
ffx.potential.parsers	1	100%	0.633 s
ffx.numerics.math	10	100%	0.178 s
ffx.openmm	2	100%	0.011 s
ffx.numerics.fft	115	100%	2.860 s
ffx.crystal	13	100%	0.472 s
ffx.utilities	2	100%	0.042 s
ffx.algorithms.optimize	18	100%	19.42 s
ffx.numerics.clustering	12	100%	1.925 s
ffx.potential.bonded	22	100%	0.674 s

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

ffx.algorithms.commands

Class	Tests	Success Rate	Time
AnnealTest	1	100%	6.368 s
ManyBodyTest	7	100%	87.18 s
DynamicsNVETest	2	100%	0.570 s
BARDualTopologyTest	1	100%	0.031 s
MBARFilesTest	1	100%	0.023 s
DynamicsStochasticTest	9	100%	1.562 s
ThermodynamicsTest	21	100%	1.039 s
MinimizeTest	3	100%	1.450 s
BARSingleTopologyTest	1	100%	0.048 s
MinimizeCrystalsTest	5	100%	2.670 s
BARFilesTest	1	100%	0.030 s
GenZTest	2	100%	0.083 s
DynamicsRESPANVETest	1	100%	1.969 s
DynamicsOpenMMRESPANVETest	1	100%	0.023 s
SuperposeCrystalsTest	20	100%	2.953 s
DynamicsBeemanBerendsenTest	1	100%	0.424 s
ClusterTest	2	100%	0.123 s
DynamicsInitVelocitiesTest	1	100%	0.870 s
OSTGradientTest	3	100%	2.064 s
DynamicsNVTTest	1	100%	14.52 s
DynamicsOpenMMStochasticTest	1	100%	0.029 s

ffx.potential.nonbonded

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	NeckIntegralTest	1	0	0	0	100%	0.003 s

ffx.potential.utils

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SwitchFunctionTest	3	0	0	0	100%	0.141 s

ffx.xray.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	CIFFilterTest	2	0	0	0	100%	1.334 s
	MTZFilterTest	4	0	0	0	100%	2.245 s

ffx.numerics.estimator

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	MBARHarmonicOscillatorsTest	1	0	0	0	100%	6.050 s

ffx.numerics.spline

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	UniformBSplineTest	14	0	0	0	100%	0.205 s

ffx.numerics.integrate

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Integrate1DTest	6	0	0	0	100%	0.160 s
	IntegrationTest	1	0	0	0	100%	0.019 s

ffx.potential.commands

Class	Tests	Success Rate	Time
Cart2FracTest	2	100%	0.123 s
MoveIntoUnitCellTest	2	100%	0.172 s
GKEnergyTest	32	100%	7.782 s
LambdaGradientTest	4	100%	38.78 s
TimerTest	2	100%	7.135 s
ExportQETest	2	100%	0.134 s
OPLSAAEnergyTest	21	100%	9.177 s
FFtoXMLTest	2	100%	0.307 s
SaveAsP1Test	2	100%	2.730 s
VolumeTest	19	100%	13.08 s
EnergyTest	60	100%	23.08 s
SolvatorTest	4	100%	1.089 s
BiotypeTest	2	100%	0.145 s
PhGradientTest	2	100%	3.497 s
PrepareSpaceGroupsTest	4	100%	24.13 s
SaveAsXYZTest	2	100%	0.294 s
Frac2CartTest	2	100%	0.183 s
SaveAsPDBTest	2	100%	0.226 s
ImportCIFTest	9	100%	0.668 s

ffx.numerics.func1d

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	QuasiLinearSwitchTest	2	0	0	0	100%	0.030 s

ffx.numerics.multipole

Class	Tests	Success Rate	Time
GKTensorQITest	12	100%	0.174 s
MultipoleTensorQITest	15	100%	0.223 s
MultipoleTensorTest	6	100%	0.081 s
MultipoleTensorQISIMDTest	2	100%	0.012 s
MultipoleTensorGlobalSIMDTest	2	100%	0.044 s
CombinedTensorTest	2	100%	0.001 s
GKTensorGlobalTest	12	100%	0.182 s
AMOEBAPlusMultipoleTensorGlobalTest	2	100%	0 s
MultipoleTensorGlobalTest	15	100%	0.211 s

ffx.numerics.quickhull

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ConvexHullTest	1	0	0	0	100%	0.007 s
	QuickHull3DTest	1	0	0	0	100%	0.999 s

ffx.numerics.special

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ErfTest	68	0	0	0	100%	1.131 s
	ModifiedBesselTest	125	0	0	0	100%	2.181 s

ffx.xray

Class	Tests	Success Rate	Time
CrystalReciprocalSpaceTest	2	100%	4.162 s
FormFactorTest	4	100%	0.116 s
XRayMinimizeTest	14	100%	62.28 s
XRayGradientTest	4	100%	53.23 s
XRayManyBodyTest	2	100%	20.14 s

ffx.realspace

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RealspaceManyBodyTest	1	0	0	0	100%	0.408 s

ffx.potential.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ForceFieldFilterTest	1	0	0	0	100%	0.633 s

ffx.numerics.math

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SquareRootTest	10	0	0	0	100%	0.178 s

ffx.openmm

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	OpenMMHarmonicBondTest	2	0	0	0	100%	0.011 s

ffx.numerics.fft

Class	Tests	Success Rate	Time
Real3DTest	4	100%	0.154 s
Complex3DParallelTest	8	100%	0.496 s
Complex3DTest	4	100%	0.120 s
Real3DParallelTest	8	100%	0.254 s
ComplexTest	72	100%	1.495 s
Complex2DTest	16	100%	0.296 s
RealTest	3	100%	0.045 s

ffx.crystal

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ReflectionListTest	6	0	0	0	100%	0.381 s
	CrystalVolumeDerivativeTest	7	0	0	0	100%	0.091 s

ffx.utilities

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Hybrid36Test	2	0	0	0	100%	0.042 s

ffx.algorithms.optimize

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	PhRepexTest	2	0	0	0	100%	3.007 s
	RotamerOptimizationTest	16	0	0	0	100%	16.41 s

ffx.numerics.clustering

Class	Tests	Success Rate	Time
DistanceMapTest	4	100%	0.027 s
ClusterTest	2	100%	0.008 s
ClusterPerfTest	3	100%	1.835 s
DefaultClusteringAlgorithmTest	2	100%	0.051 s
WeightedClusteringAlgorithmTest	1	100%	0.004 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%	0.674 s
BondTest	6	100%	0 s
AtomTest	9	100%	0 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

	testDecode	0.002 s
	testEncode	0.030 s

ErfTest

	testErf[0]	0 s
	testErfc[0]	0.004 s
	testErfcSpecialCases[0]	0.014 s
	testErfSpecialCases[0]	0.012 s
	testErf[1]	0.016 s
	testErfc[1]	0.017 s
	testErfcSpecialCases[1]	0.017 s
	testErfSpecialCases[1]	0.017 s
	testErf[2]	0.018 s
	testErfc[2]	0.017 s
	testErfcSpecialCases[2]	0.019 s
	testErfSpecialCases[2]	0.017 s
	testErf[3]	0.018 s
	testErfc[3]	0.019 s
	testErfcSpecialCases[3]	0.017 s
	testErfSpecialCases[3]	0.018 s
	testErf[4]	0.019 s
	testErfc[4]	0.020 s
	testErfcSpecialCases[4]	0.017 s
	testErfSpecialCases[4]	0.018 s
	testErf[5]	0.016 s
	testErfc[5]	0.018 s
	testErfcSpecialCases[5]	0.016 s
	testErfSpecialCases[5]	0.016 s
	testErf[6]	0.017 s
	testErfc[6]	0.018 s
	testErfcSpecialCases[6]	0.018 s
	testErfSpecialCases[6]	0.017 s
	testErf[7]	0.018 s
	testErfc[7]	0.019 s
	testErfcSpecialCases[7]	0.018 s
	testErfSpecialCases[7]	0.018 s
	testErf[8]	0.017 s
	testErfc[8]	0.016 s
	testErfcSpecialCases[8]	0.017 s
	testErfSpecialCases[8]	0.017 s
	testErf[9]	0.017 s
	testErfc[9]	0.016 s
	testErfcSpecialCases[9]	0.019 s
	testErfSpecialCases[9]	0.018 s
	testErf[10]	0.016 s
	testErfc[10]	0.016 s
	testErfcSpecialCases[10]	0.016 s
	testErfSpecialCases[10]	0.018 s
	testErf[11]	0.018 s
	testErfc[11]	0.018 s
	testErfcSpecialCases[11]	0.019 s
	testErfSpecialCases[11]	0.018 s
	testErf[12]	0.018 s
	testErfc[12]	0.019 s
	testErfcSpecialCases[12]	0.017 s
	testErfSpecialCases[12]	0.019 s
	testErf[13]	0.018 s
	testErfc[13]	0.018 s
	testErfcSpecialCases[13]	0.020 s
	testErfSpecialCases[13]	0.019 s
	testErf[14]	0.018 s
	testErfc[14]	0.016 s
	testErfcSpecialCases[14]	0.016 s
	testErfSpecialCases[14]	0.017 s
	testErf[15]	0.015 s
	testErfc[15]	0.013 s
	testErfcSpecialCases[15]	0.012 s
	testErfSpecialCases[15]	0.011 s
	testErf[16]	0.012 s
	testErfc[16]	0.014 s
	testErfcSpecialCases[16]	0.016 s
	testErfSpecialCases[16]	0.017 s

Real3DTest

	testConvolution[0]	0.042 s
	testFft[0]	0.035 s
	testConvolution[1]	0.039 s
	testFft[1]	0.036 s

Complex3DParallelTest

	testConvolution[0]	0.048 s
	testFft[0]	0.050 s
	testConvolution[1]	0.040 s
	testFft[1]	0.040 s
	testConvolution[2]	0.068 s
	testFft[2]	0.062 s
	testConvolution[3]	0.106 s
	testFft[3]	0.078 s

Complex3DTest

	testConvolution[0]	0.030 s
	testFft[0]	0.021 s
	testConvolution[1]	0.033 s
	testFft[1]	0.035 s

MBARHarmonicOscillatorsTest

	testMBAROscillators	6.049 s

Real3DParallelTest

	testConvolution[0]	0.037 s
	testFft[0]	0.031 s
	testConvolution[1]	0.031 s
	testFft[1]	0.036 s
	testConvolution[2]	0.029 s
	testFft[2]	0.028 s
	testConvolution[3]	0.028 s
	testFft[3]	0.032 s

QuasiLinearSwitchTest

	testPoints[0]	0.017 s
	testPoints[1]	0.011 s

GKTensorQITest

	polarizationEnergyDirectTest	0.008 s
	quadrupoleTensorTest	0.010 s
	permanentEnergyAndGradientTest	0.011 s
	chargeFiniteDifferenceTest	0.015 s
	dipoleFiniteDifferenceTest	0.012 s
	dipoleTensorTest	0.016 s
	chargeTensorTest	0.016 s
	polarizationEnergyAndGradientDirectTest	0.017 s
	permanentEnergyTest	0.016 s
	tensorAuxiliaryTest	0.016 s
	polarizationEnergyTest	0.016 s
	polarizationEnergyAndGradientTest	0.016 s

DistanceMapTest

	testMapRemovalByObjectPollLoop	0 s
	testMapWorksWithSameDistance	0.010 s
	testMapRemovalFront	0.007 s
	testMapRemovalByObjectPollLoopHandlesAllEmpty	0.008 s

SquareRootTest

	testInverseSqrt[0]	0.008 s
	testSqrt[0]	0.016 s
	testInverseSqrt[1]	0.017 s
	testSqrt[1]	0.020 s
	testInverseSqrt[2]	0.018 s
	testSqrt[2]	0.020 s
	testInverseSqrt[3]	0.018 s
	testSqrt[3]	0.019 s
	testInverseSqrt[4]	0.020 s
	testSqrt[4]	0.019 s

ClusterTest

	testGetTotalDistance	0 s
	testCountLeafs	0.002 s

MultipoleTensorQITest

	multipoleTensorTest[0]	0.009 s
	codeGenerationTest[0]	0.019 s
	finiteDifferenceTest[0]	0.017 s
	polarizationEnergyAndGradTest[0]	0.015 s
	permanentMultipoleEnergyAndGradTest[0]	0.015 s
	multipoleTensorTest[1]	0.013 s
	codeGenerationTest[1]	0.015 s
	finiteDifferenceTest[1]	0.013 s
	polarizationEnergyAndGradTest[1]	0.015 s
	permanentMultipoleEnergyAndGradTest[1]	0.014 s
	multipoleTensorTest[2]	0.015 s
	codeGenerationTest[2]	0.013 s
	finiteDifferenceTest[2]	0.015 s
	polarizationEnergyAndGradTest[2]	0.013 s
	permanentMultipoleEnergyAndGradTest[2]	0.013 s

ClusterPerfTest

	testRandomDataDist	0.002 s
	testRandomDataNames	0.013 s
	testn	1.817 s

MultipoleTensorTest

	tensorCountTest[0]	0.007 s
	tensorIndexTest[0]	0.011 s
	tensorCountTest[1]	0.015 s
	tensorIndexTest[1]	0.014 s
	tensorCountTest[2]	0.014 s
	tensorIndexTest[2]	0.016 s

ComplexTest

	testInterleavedSIMDNFFT[0]	0.092 s
	testBlockedScalarNFFT[0]	0.039 s
	testInterleavedScalarNFFT[0]	0.038 s
	testInterleavedScalar[0]	0.019 s
	testBlockedSIMDNFFT[0]	0.038 s
	testBlockedSIMD[0]	0.023 s
	testBlockedScalar[0]	0.021 s
	testInterleavedSIMD[0]	0.019 s
	testPreferredDimension[0]	0.012 s
	testInterleavedSIMDNFFT[1]	0.039 s
	testBlockedScalarNFFT[1]	0.031 s
	testInterleavedScalarNFFT[1]	0.030 s
	testInterleavedScalar[1]	0.019 s
	testBlockedSIMDNFFT[1]	0.038 s
	testBlockedSIMD[1]	0.012 s
	testBlockedScalar[1]	0.016 s
	testInterleavedSIMD[1]	0.018 s
	testPreferredDimension[1]	0.015 s
	testInterleavedSIMDNFFT[2]	0.032 s
	testBlockedScalarNFFT[2]	0.022 s
	testInterleavedScalarNFFT[2]	0.019 s
	testInterleavedScalar[2]	0.011 s
	testBlockedSIMDNFFT[2]	0.023 s
	testBlockedSIMD[2]	0.012 s
	testBlockedScalar[2]	0.016 s
	testInterleavedSIMD[2]	0.018 s
	testPreferredDimension[2]	0.013 s
	testInterleavedSIMDNFFT[3]	0.019 s
	testBlockedScalarNFFT[3]	0.016 s
	testInterleavedScalarNFFT[3]	0.021 s
	testInterleavedScalar[3]	0.018 s
	testBlockedSIMDNFFT[3]	0.019 s
	testBlockedSIMD[3]	0.016 s
	testBlockedScalar[3]	0.017 s
	testInterleavedSIMD[3]	0.017 s
	testPreferredDimension[3]	0.016 s
	testInterleavedSIMDNFFT[4]	0.022 s
	testBlockedScalarNFFT[4]	0.018 s
	testInterleavedScalarNFFT[4]	0.021 s
	testInterleavedScalar[4]	0.018 s
	testBlockedSIMDNFFT[4]	0.022 s
	testBlockedSIMD[4]	0.018 s
	testBlockedScalar[4]	0.020 s
	testInterleavedSIMD[4]	0.016 s
	testPreferredDimension[4]	0.016 s
	testInterleavedSIMDNFFT[5]	0.017 s
	testBlockedScalarNFFT[5]	0.012 s
	testInterleavedScalarNFFT[5]	0.015 s
	testInterleavedScalar[5]	0.014 s
	testBlockedSIMDNFFT[5]	0.013 s
	testBlockedSIMD[5]	0.014 s
	testBlockedScalar[5]	0.016 s
	testInterleavedSIMD[5]	0.016 s
	testPreferredDimension[5]	0.018 s
	testInterleavedSIMDNFFT[6]	0.029 s
	testBlockedScalarNFFT[6]	0.015 s
	testInterleavedScalarNFFT[6]	0.022 s
	testInterleavedScalar[6]	0.015 s
	testBlockedSIMDNFFT[6]	0.016 s
	testBlockedSIMD[6]	0.014 s
	testBlockedScalar[6]	0.016 s
	testInterleavedSIMD[6]	0.018 s
	testPreferredDimension[6]	0.017 s
	testInterleavedSIMDNFFT[7]	0.020 s
	testBlockedScalarNFFT[7]	0.017 s
	testInterleavedScalarNFFT[7]	0.020 s
	testInterleavedScalar[7]	0.019 s
	testBlockedSIMDNFFT[7]	0.018 s
	testBlockedSIMD[7]	0.018 s
	testBlockedScalar[7]	0.017 s
	testInterleavedSIMD[7]	0.019 s
	testPreferredDimension[7]	0.019 s

MultipoleTensorQISIMDTest

	polarizationEnergyAndGradientTest[0]	0.004 s
	permanentMultipoleEnergyAndGradTest[0]	0.005 s

MultipoleTensorGlobalSIMDTest

	polarizationEnergyAndGradientTest[0]	0.039 s
	permanentMultipoleEnergyAndGradTest[0]	0.004 s

DefaultClusteringAlgorithmTest

	testDuplicateNames	0.021 s
	testClusteringAvgLink	0.016 s

CombinedTensorTest

	polarizationEnergyAndGradientTest[0]	0.001 s
	permanentMultipoleEnergyAndGradTest[0]	0 s

Complex2DTest

	testInterleavedScalar[0]	0.016 s
	testBlockedScalarPacked[0]	0.018 s
	testBlockedSIMDPacked[0]	0.022 s
	testInterleavedSIMDPacked[0]	0.021 s
	testBlockedSIMD[0]	0.021 s
	testBlockedScalar[0]	0.018 s
	testInterleavedSIMD[0]	0.019 s
	testInterleavedScalarPacked[0]	0.016 s
	testInterleavedScalar[1]	0.015 s
	testBlockedScalarPacked[1]	0.016 s
	testBlockedSIMDPacked[1]	0.018 s
	testInterleavedSIMDPacked[1]	0.019 s
	testBlockedSIMD[1]	0.014 s
	testBlockedScalar[1]	0.015 s
	testInterleavedSIMD[1]	0.024 s
	testInterleavedScalarPacked[1]	0.019 s

GKTensorGlobalTest

	polarizationEnergyDirectTest	0.005 s
	quadrupoleTensorTest	0.014 s
	permanentEnergyAndGradientTest	0.014 s
	chargeFiniteDifferenceTest	0.016 s
	dipoleFiniteDifferenceTest	0.016 s
	dipoleTensorTest	0.016 s
	chargeTensorTest	0.015 s
	polarizationEnergyAndGradientDirectTest	0.016 s
	permanentEnergyTest	0.015 s
	tensorAuxiliaryTest	0.017 s
	polarizationEnergyTest	0.015 s
	polarizationEnergyAndGradientTest	0.017 s

Integrate1DTest

	castToDoubleSetTest	0.032 s
	testSinCosine	0.047 s
	parallelTest	0.027 s
	polynomialTest	0.014 s
	testByBinIntegral	0.021 s
	polynomialGrinderTest	0.017 s

ModifiedBesselTest

	testFirstOrderModifiedBessel[0]	0.013 s
	testZeroOrderModifiedBessel[0]	0.016 s
	testlnI0[0]	0.021 s
	testSpecialValues[0]	0.017 s
	testi1OverI0[0]	0.017 s
	testFirstOrderModifiedBessel[1]	0.016 s
	testZeroOrderModifiedBessel[1]	0.016 s
	testlnI0[1]	0.019 s
	testSpecialValues[1]	0.016 s
	testi1OverI0[1]	0.017 s
	testFirstOrderModifiedBessel[2]	0.017 s
	testZeroOrderModifiedBessel[2]	0.017 s
	testlnI0[2]	0.016 s
	testSpecialValues[2]	0.019 s
	testi1OverI0[2]	0.018 s
	testFirstOrderModifiedBessel[3]	0.018 s
	testZeroOrderModifiedBessel[3]	0.019 s
	testlnI0[3]	0.019 s
	testSpecialValues[3]	0.018 s
	testi1OverI0[3]	0.018 s
	testFirstOrderModifiedBessel[4]	0.018 s
	testZeroOrderModifiedBessel[4]	0.020 s
	testlnI0[4]	0.017 s
	testSpecialValues[4]	0.015 s
	testi1OverI0[4]	0.017 s
	testFirstOrderModifiedBessel[5]	0.018 s
	testZeroOrderModifiedBessel[5]	0.017 s
	testlnI0[5]	0.019 s
	testSpecialValues[5]	0.017 s
	testi1OverI0[5]	0.017 s
	testFirstOrderModifiedBessel[6]	0.017 s
	testZeroOrderModifiedBessel[6]	0.018 s
	testlnI0[6]	0.020 s
	testSpecialValues[6]	0.016 s
	testi1OverI0[6]	0.017 s
	testFirstOrderModifiedBessel[7]	0.016 s
	testZeroOrderModifiedBessel[7]	0.017 s
	testlnI0[7]	0.016 s
	testSpecialValues[7]	0.017 s
	testi1OverI0[7]	0.017 s
	testFirstOrderModifiedBessel[8]	0.018 s
	testZeroOrderModifiedBessel[8]	0.018 s
	testlnI0[8]	0.018 s
	testSpecialValues[8]	0.017 s
	testi1OverI0[8]	0.019 s
	testFirstOrderModifiedBessel[9]	0.016 s
	testZeroOrderModifiedBessel[9]	0.016 s
	testlnI0[9]	0.016 s
	testSpecialValues[9]	0.016 s
	testi1OverI0[9]	0.015 s
	testFirstOrderModifiedBessel[10]	0.017 s
	testZeroOrderModifiedBessel[10]	0.019 s
	testlnI0[10]	0.015 s
	testSpecialValues[10]	0.016 s
	testi1OverI0[10]	0.016 s
	testFirstOrderModifiedBessel[11]	0.016 s
	testZeroOrderModifiedBessel[11]	0.016 s
	testlnI0[11]	0.017 s
	testSpecialValues[11]	0.016 s
	testi1OverI0[11]	0.017 s
	testFirstOrderModifiedBessel[12]	0.016 s
	testZeroOrderModifiedBessel[12]	0.016 s
	testlnI0[12]	0.019 s
	testSpecialValues[12]	0.017 s
	testi1OverI0[12]	0.017 s
	testFirstOrderModifiedBessel[13]	0.018 s
	testZeroOrderModifiedBessel[13]	0.017 s
	testlnI0[13]	0.016 s
	testSpecialValues[13]	0.018 s
	testi1OverI0[13]	0.019 s
	testFirstOrderModifiedBessel[14]	0.017 s
	testZeroOrderModifiedBessel[14]	0.017 s
	testlnI0[14]	0.017 s
	testSpecialValues[14]	0.019 s
	testi1OverI0[14]	0.020 s
	testFirstOrderModifiedBessel[15]	0.018 s
	testZeroOrderModifiedBessel[15]	0.019 s
	testlnI0[15]	0.018 s
	testSpecialValues[15]	0.017 s
	testi1OverI0[15]	0.017 s
	testFirstOrderModifiedBessel[16]	0.018 s
	testZeroOrderModifiedBessel[16]	0.016 s
	testlnI0[16]	0.017 s
	testSpecialValues[16]	0.016 s
	testi1OverI0[16]	0.016 s
	testFirstOrderModifiedBessel[17]	0.016 s
	testZeroOrderModifiedBessel[17]	0.016 s
	testlnI0[17]	0.019 s
	testSpecialValues[17]	0.019 s
	testi1OverI0[17]	0.018 s
	testFirstOrderModifiedBessel[18]	0.017 s
	testZeroOrderModifiedBessel[18]	0.018 s
	testlnI0[18]	0.018 s
	testSpecialValues[18]	0.017 s
	testi1OverI0[18]	0.016 s
	testFirstOrderModifiedBessel[19]	0.018 s
	testZeroOrderModifiedBessel[19]	0.019 s
	testlnI0[19]	0.017 s
	testSpecialValues[19]	0.016 s
	testi1OverI0[19]	0.019 s
	testFirstOrderModifiedBessel[20]	0.017 s
	testZeroOrderModifiedBessel[20]	0.017 s
	testlnI0[20]	0.016 s
	testSpecialValues[20]	0.016 s
	testi1OverI0[20]	0.017 s
	testFirstOrderModifiedBessel[21]	0.016 s
	testZeroOrderModifiedBessel[21]	0.017 s
	testlnI0[21]	0.017 s
	testSpecialValues[21]	0.018 s
	testi1OverI0[21]	0.017 s
	testFirstOrderModifiedBessel[22]	0.018 s
	testZeroOrderModifiedBessel[22]	0.019 s
	testlnI0[22]	0.018 s
	testSpecialValues[22]	0.017 s
	testi1OverI0[22]	0.018 s
	testFirstOrderModifiedBessel[23]	0.017 s
	testZeroOrderModifiedBessel[23]	0.016 s
	testlnI0[23]	0.017 s
	testSpecialValues[23]	0.017 s
	testi1OverI0[23]	0.017 s
	testFirstOrderModifiedBessel[24]	0.018 s
	testZeroOrderModifiedBessel[24]	0.015 s
	testlnI0[24]	0.018 s
	testSpecialValues[24]	0.016 s
	testi1OverI0[24]	0.019 s

AMOEBAPlusMultipoleTensorGlobalTest

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

ConvexHullTest

	testConvexHull	0.005 s

MultipoleTensorGlobalTest

	multipoleTensorTest[0]	0.014 s
	finiteDifferenceTest[0]	0.011 s
	codingGenerationTest[0]	0.019 s
	polarizationEnergyAndGradTest[0]	0.009 s
	permanentMultipoleEnergyAndGradTest[0]	0.012 s
	multipoleTensorTest[1]	0.025 s
	finiteDifferenceTest[1]	0.011 s
	codingGenerationTest[1]	0.011 s
	polarizationEnergyAndGradTest[1]	0.013 s
	permanentMultipoleEnergyAndGradTest[1]	0.011 s
	multipoleTensorTest[2]	0.012 s
	finiteDifferenceTest[2]	0.016 s
	codingGenerationTest[2]	0.013 s
	polarizationEnergyAndGradTest[2]	0.014 s
	permanentMultipoleEnergyAndGradTest[2]	0.015 s

QuickHull3DTest

	doTest	0.998 s

IntegrationTest

	integrationTest	0.016 s

WeightedClusteringAlgorithmTest

	testClusteringAvgLink	0 s

UniformBSplineTest

	testBSpline[0]	0.016 s
	testBSplineDerivatives[0]	0.011 s
	testBSpline[1]	0.011 s
	testBSplineDerivatives[1]	0.012 s
	testBSpline[2]	0.012 s
	testBSplineDerivatives[2]	0.014 s
	testBSpline[3]	0.017 s
	testBSplineDerivatives[3]	0.014 s
	testBSpline[4]	0.015 s
	testBSplineDerivatives[4]	0.016 s
	testBSpline[5]	0.015 s
	testBSplineDerivatives[5]	0.016 s
	testBSpline[6]	0.014 s
	testBSplineDerivatives[6]	0.016 s

RealTest

	testFft[0]	0.011 s
	testFft[1]	0.016 s
	testFft[2]	0.017 s

ReflectionListTest

	testreflections[0]	0.207 s
	testsize[0]	0.119 s
	testreflections[1]	0.011 s
	testsize[1]	0.010 s
	testreflections[2]	0.011 s
	testsize[2]	0.011 s

CrystalVolumeDerivativeTest

	finiteDifferenceTest[0]	0.012 s
	finiteDifferenceTest[1]	0.012 s
	finiteDifferenceTest[2]	0.014 s
	finiteDifferenceTest[3]	0.010 s
	finiteDifferenceTest[4]	0.012 s
	finiteDifferenceTest[5]	0.012 s
	finiteDifferenceTest[6]	0.014 s

OpenMMHarmonicBondTest

	testHarmonicBondEnergyAtEquilibriumOpenCL	0.005 s
	testHarmonicBondEnergyDisplacedOpenCL	0.001 s

Cart2FracTest

	testCart2FractHelp	0.025 s
	testCart2Frac	0.097 s

AngleTest

	Angle_getCommonBond	0 s
	Angle_getOtherBond	0 s

MoveIntoUnitCellTest

	testMoveIntoUnitCell	0.139 s
	testMoveIntoUnitCellHelp	0.032 s

ForceFieldFilterTest

	testParse	0.621 s

GKEnergyTest

	testGradient[0]	0.029 s
	testLambdaGradient[0]	0.030 s
	testEnergy[0]	1.135 s
	testOpenMMEnergy[0]	0.030 s
	testGradient[1]	0.036 s
	testLambdaGradient[1]	0.033 s
	testEnergy[1]	0.682 s
	testOpenMMEnergy[1]	0.023 s
	testGradient[2]	0.027 s
	testLambdaGradient[2]	0.031 s
	testEnergy[2]	0.965 s
	testOpenMMEnergy[2]	0.032 s
	testGradient[3]	0.033 s
	testLambdaGradient[3]	0.042 s
	testEnergy[3]	0.757 s
	testOpenMMEnergy[3]	0.026 s
	testGradient[4]	0.039 s
	testLambdaGradient[4]	0.040 s
	testEnergy[4]	0.956 s
	testOpenMMEnergy[4]	0.025 s
	testGradient[5]	0.032 s
	testLambdaGradient[5]	0.031 s
	testEnergy[5]	0.914 s
	testOpenMMEnergy[5]	0.027 s
	testGradient[6]	0.026 s
	testLambdaGradient[6]	0.039 s
	testEnergy[6]	0.834 s
	testOpenMMEnergy[6]	0.027 s
	testGradient[7]	0.033 s
	testLambdaGradient[7]	0.028 s
	testEnergy[7]	0.780 s
	testOpenMMEnergy[7]	0.037 s

LambdaGradientTest

	testLambdaGradientSymOp	22.25 s
	testLambdaGradient	5.406 s
	testLambdaGradientHelp	0.037 s
	testLambdaGradientIntermolecularSoftcore	11.09 s

TimerTest

	testTimer	7.104 s
	testTimerHelp	0.029 s

ExportQETest

	testXYZtoQEHelp	0.045 s
	testXYZtoQE	0.087 s

OPLSAAEnergyTest

	testGradient[0]	0.685 s
	testLambdaGradient[0]	0.989 s
	testEnergy[0]	0.194 s
	testGradient[1]	0.598 s
	testLambdaGradient[1]	0.974 s
	testEnergy[1]	0.236 s
	testGradient[2]	0.313 s
	testLambdaGradient[2]	0.746 s
	testEnergy[2]	0.157 s
	testGradient[3]	0.395 s
	testLambdaGradient[3]	0.877 s
	testEnergy[3]	0.162 s
	testGradient[4]	0.215 s
	testLambdaGradient[4]	0.429 s
	testEnergy[4]	0.127 s
	testGradient[5]	0.194 s
	testLambdaGradient[5]	0.931 s
	testEnergy[5]	0.157 s
	testGradient[6]	0.210 s
	testLambdaGradient[6]	0.448 s
	testEnergy[6]	0.137 s

FFtoXMLTest

	testFFtoXMLHelp	0.229 s
	testFFtoXML	0.074 s

SaveAsP1Test

	testSaveAsP1	2.696 s
	testSaveAsP1Help	0.032 s

VolumeTest

	testGaussVolEthylbenzene	0.110 s
	testConnollyVDWCrambin	0.333 s
	testGaussVolButane	0.106 s
	testConnollySEVHydrogenCrambin	0.684 s
	testConnollyMolecularHydrogenCrambin	0.559 s
	testConnollyMolecularEthylbenzene	0.117 s
	testConnollySEVHydrogenEthylbenzeneDerivatives	3.533 s
	testConnollyMolecularHydrogenEthylbenzene	0.077 s
	testGaussVolCrambin	0.289 s
	testConnollySEVCrambin	0.321 s
	testConnollyMolecularHydrogenButane	0.131 s
	testGaussVolHydrogenEthylbenzeneDerivatives	3.581 s
	testGaussVolCrambinDerivatives	2.482 s
	testConnollySEVHydrogenButane	0.096 s
	testConnollySEVHydrogenEthylbenzene	0.075 s
	testConnollySEVButane	0.089 s
	testConnollyMolecularCrambin	0.305 s
	testConnollySEVEthylbenzene	0.101 s
	testConnollyMolecularButane	0.091 s

SwitchFunctionTest

	testPowerInterpolation	0.070 s
	multSwitchTest	0.021 s
	trigTest	0.048 s

EnergyTest

	testGradient[0]	0.019 s
	testLambdaGradient[0]	0.023 s
	testEnergy[0]	2.481 s
	testOpenMMEnergy[0]	0.024 s
	testGradient[1]	0.032 s
	testLambdaGradient[1]	0.038 s
	testEnergy[1]	0.038 s
	testOpenMMEnergy[1]	0.045 s
	testGradient[2]	0.036 s
	testLambdaGradient[2]	0.038 s
	testEnergy[2]	0.038 s
	testOpenMMEnergy[2]	0.033 s
	testGradient[3]	0.229 s
	testLambdaGradient[3]	0.544 s
	testEnergy[3]	0.102 s
	testOpenMMEnergy[3]	0.022 s
	testGradient[4]	0.026 s
	testLambdaGradient[4]	0.034 s
	testEnergy[4]	0.549 s
	testOpenMMEnergy[4]	0.026 s
	testGradient[5]	0.383 s
	testLambdaGradient[5]	1.204 s
	testEnergy[5]	0.136 s
	testOpenMMEnergy[5]	0.023 s
	testGradient[6]	0.380 s
	testLambdaGradient[6]	1.034 s
	testEnergy[6]	0.160 s
	testOpenMMEnergy[6]	0.025 s
	testGradient[7]	0.245 s
	testLambdaGradient[7]	0.631 s
	testEnergy[7]	0.144 s
	testOpenMMEnergy[7]	0.026 s
	testGradient[8]	0.027 s
	testLambdaGradient[8]	0.032 s
	testEnergy[8]	3.046 s
	testOpenMMEnergy[8]	0.028 s
	testGradient[9]	0.036 s
	testLambdaGradient[9]	0.037 s
	testEnergy[9]	2.467 s
	testOpenMMEnergy[9]	0.023 s
	testGradient[10]	0.492 s
	testLambdaGradient[10]	1.052 s
	testEnergy[10]	0.163 s
	testOpenMMEnergy[10]	0.025 s
	testGradient[11]	0.521 s
	testLambdaGradient[11]	1.449 s
	testEnergy[11]	0.214 s
	testOpenMMEnergy[11]	0.025 s
	testGradient[12]	0.338 s
	testLambdaGradient[12]	0.921 s
	testEnergy[12]	0.105 s
	testOpenMMEnergy[12]	0.022 s
	testGradient[13]	0.373 s
	testLambdaGradient[13]	1.043 s
	testEnergy[13]	0.153 s
	testOpenMMEnergy[13]	0.030 s
	testGradient[14]	0.482 s
	testLambdaGradient[14]	1.007 s
	testEnergy[14]	0.160 s
	testOpenMMEnergy[14]	0.028 s

SolvatorTest

	testSolvator[0]	0.038 s
	testSolvator[1]	0.323 s
	testSolvator[2]	0.362 s
	testSolvator[3]	0.363 s

MSNodeTest

	MSNode_equals	0 s
	MSNode_constructor	0 s
	MSNode_destroy	0 s

TorsionTest

	Torsion_constructor	0 s

BiotypeTest

	testBiotype	0.114 s
	testBiotypeHelp	0.030 s

PhGradientTest

	testEndStateEnergyAndGradient[0]	1.823 s
	testEndStateEnergyAndGradient[1]	1.671 s

LoopClosureTest

	loopTest[0]	0.672 s

PrepareSpaceGroupsTest

	testPrepareSpaceGroups	11.40 s
	testPrepareSpaceGroupsAChiral	9.242 s
	testPrepareSpaceGroupHelp	0.037 s
	testPrepareSpaceGroupsChiral	3.450 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

SaveAsXYZTest

	testSaveAsXYZHelp	0.025 s
	testSaveAsXYZ	0.268 s

NeckIntegralTest

	testSettingConstants	0 s

Frac2CartTest

	testFrac2CartHelp	0.034 s
	testFrac2Cart	0.148 s

SaveAsPDBTest

	testSaveAsPDBHelp	0.036 s
	testSaveAsPDB	0.188 s

ImportCIFTest

	testImportCIFarc	0.141 s
	testImportCIFpdb	0.108 s
	testImportCIFWriteAsCIF	0.047 s
	testImportCIFzPrimeChallenge	0.099 s
	testImportCIFHelp	0.034 s
	testImportCIFNoHydrogen	0.051 s
	testImportCIF	0.048 s
	testImportCIFdisulfide	0.048 s
	testImportCIFMultipleMolecules	0.089 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

AnnealTest

	testSimulatedAnnealing[0]	6.365 s

ManyBodyTest

	testManyBodyBoxOptimization	9.074 s
	testManyBodyBoxRestart	12.32 s
	testManyBodyRestart	19.39 s
	testManyBodyTitration	11.15 s
	testManyBodyGlobal	23.72 s
	testManyBodyMonteCarlo	11.48 s
	testManyBodyHelp	0.041 s

DynamicsNVETest

	testDynamicsNVE[0]	0.532 s
	testDynamicsHelp[0]	0.037 s

BARDualTopologyTest

	testBARHelp	0.030 s

MBARFilesTest

	testMBARFiles	0.022 s

DynamicsStochasticTest

	testDynamicsStochasticRandomSeed[0]	0.429 s
	testDynamicsStochasticRandomSeedFriction0[0]	0.032 s
	testDynamicsStochasticRandomSeedFriction01[0]	0.045 s
	testDynamicsStochasticRandomSeed[1]	0.042 s
	testDynamicsStochasticRandomSeedFriction0[1]	0.440 s
	testDynamicsStochasticRandomSeedFriction01[1]	0.034 s
	testDynamicsStochasticRandomSeed[2]	0.037 s
	testDynamicsStochasticRandomSeedFriction0[2]	0.042 s
	testDynamicsStochasticRandomSeedFriction01[2]	0.458 s

ThermodynamicsTest

	testThermodynamics[0]	0.054 s
	testThermodynamics[1]	0.027 s
	testThermodynamics[2]	0.030 s
	testThermodynamics[3]	0.028 s
	testThermodynamics[4]	0.028 s
	testThermodynamics[5]	0.025 s
	testThermodynamics[6]	0.029 s
	testThermodynamics[7]	0.034 s
	testThermodynamics[8]	0.181 s
	testThermodynamics[9]	0.032 s
	testThermodynamics[10]	0.035 s
	testThermodynamics[11]	0.038 s
	testThermodynamics[12]	0.163 s
	testThermodynamics[13]	0.038 s
	testThermodynamics[14]	0.036 s
	testThermodynamics[15]	0.038 s
	testThermodynamics[16]	0.064 s
	testThermodynamics[17]	0.037 s
	testThermodynamics[18]	0.035 s
	testThermodynamics[19]	0.038 s
	testThermodynamics[20]	0.042 s

PhRepexTest

	testPhRepexExchangeValidity	1.629 s
	testPhRepexRestarts	1.378 s

MinimizeTest

	testMinimizeIterations	0.714 s
	testMinimizeConvergenceCriteria	0.686 s
	testMinimizeHelp	0.047 s

BARSingleTopologyTest

	testBARHelp	0.045 s

MinimizeCrystalsTest

	testCrystalMinFractional	0.707 s
	testCrystalMinHelp	0.039 s
	testCrystalMinCoords	0.289 s
	testCrystalMinConvergenceCriteria	0.943 s
	testCrystalMinIterations	0.689 s

BARFilesTest

	testBARHelp	0.029 s

GenZTest

	testGenZHelp	0.051 s
	testGenZ	0.030 s

DynamicsRESPANVETest

	testRESPANVE[0]	1.968 s

DynamicsOpenMMRESPANVETest

	testDynamicsOpenMMRESPANVE[0]	0.021 s

SuperposeCrystalsTest

	testBaseSingleMTSuperposeCrystals2	0.149 s
	testBaseSingleSuperposeCrystalsHandedness	0.083 s
	testBaseAverageSuperposeCrystalsHydrogen	0.092 s
	testAutoSymGeneration	0.656 s
	testBaseSingleMTSuperposeCrystals	0.565 s
	testBaseSingleSuperposeCrystalsHydrogen	0.108 s
	testSuperposeCrystalsLongMolecule	0.131 s
	testBaseAverageSuperposeCrystalsAlchemicalAtoms	0.139 s
	testBaseSingleAUSuperposeCrystals	0.066 s
	testBaseSingleSuperposeCrystalsZPrime2	0.094 s
	testBaseAverageSuperposeCrystalsHandedness	0.055 s
	testBaseSingleSuperposeCrystalsSohnckeGroup	0.055 s
	testBaseAverageSuperposeCrystalsSohnckeGroup	0.057 s
	testBaseAverageSuperposeCrystals	0.068 s
	testBaseSingleSuperposeCrystalsSmallProtein	0.162 s
	testBaseAverageSuperposeCrystalsSmallProtein	0.151 s
	testBaseAverageSuperposeCrystalsZPrime2	0.096 s
	testBaseAverageSuperposeCrystalsPrintSym	0.097 s
	testSuperposeCrystalsHelp	0.039 s
	testBaseSingleSuperposeCrystals	0.088 s

DynamicsBeemanBerendsenTest

	testDynamicsBeemanBerendsen[0]	0.423 s

ClusterTest

	testClusterHelp	0.032 s
	testBaseCluster	0.090 s

DynamicsInitVelocitiesTest

	testDynamicsInitVelocities[0]	0.869 s

OSTGradientTest

	testOSTGradient[0]	1.261 s
	testMetaDynamicsGradient[0]	0.753 s
	testOSTBiasHelp[0]	0.049 s

DynamicsNVTTest

	testDynamicsNVT[0]	14.52 s

RotamerOptimizationTest

	testSelfEnergyElimination[0]	2.504 s
	testPairEnergyElimination[0]	1.302 s
	testSelfEnergyElimination[1]	0.863 s
	testPairEnergyElimination[1]	0.779 s
	testSelfEnergyElimination[2]	0.983 s
	testPairEnergyElimination[2]	0.741 s
	testSelfEnergyElimination[3]	1.165 s
	testPairEnergyElimination[3]	1.157 s
	testSelfEnergyElimination[4]	0.974 s
	testPairEnergyElimination[4]	0.889 s
	testSelfEnergyElimination[5]	0.763 s
	testPairEnergyElimination[5]	0.784 s
	testSelfEnergyElimination[6]	0.765 s
	testPairEnergyElimination[6]	0.780 s
	testSelfEnergyElimination[7]	1.037 s
	testPairEnergyElimination[7]	0.922 s

DynamicsOpenMMStochasticTest

	testDynamicsOpenMMStochastic[0]	0.028 s

CIFFilterTest

	testCIFFilter2DRM	0.379 s
	testCIFFilter3DYC	0.952 s

CrystalReciprocalSpaceTest

	test1NSFPermanent	2.055 s
	test1N7SPermanent	2.105 s

FormFactorTest

	testCarbonfrho	0.019 s
	testCarbonFF	0.022 s
	testFormFactors3G	0.031 s
	testFormFactors	0.041 s

XRayMinimizeTest

	testSplineFCTOESQ[0]	3.853 s
	testSplineFOTOESQ[0]	3.235 s
	testSplineF1F2[0]	3.388 s
	testSplineFOFC[0]	3.214 s
	testScaleBulk[0]	3.354 s
	testSigmaA[0]	3.976 s
	testCrystalStats[0]	3.220 s
	testSplineFCTOESQ[1]	5.458 s
	testSplineFOTOESQ[1]	5.336 s
	testSplineF1F2[1]	5.498 s
	testSplineFOFC[1]	5.150 s
	testScaleBulk[1]	5.098 s
	testSigmaA[1]	6.304 s
	testCrystalStats[1]	5.190 s

RealspaceManyBodyTest

	testManyBodyHelp	0.403 s

XRayGradientTest

	test1N7SBFactorsGradient	20.81 s
	test1N7SXYZGradient	19.62 s
	testAlametXYZGradient	12.76 s
	testGradientHelp	0.039 s

MTZFilterTest

	testMTZParams	1.008 s
	testMTZReflectionList	0.090 s
	testMTZReadFile	0.579 s
	testMTZHKL	0.564 s

XRayManyBodyTest

	testManyBodyGlobal	20.08 s
	testManyBodyHelp	0.054 s