Force Field X – Surefire Report

Surefire Report

Summary

Tests	Errors	Failures	Skipped	Success Rate	Time
518	0	0	0	100%	601.5 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%	0.504 s
ffx.potential.utils	3	100%	0.323 s
ffx.xray.parsers	6	100%	4.535 s
ffx.numerics.estimator	1	100%	0.809 s
ffx.numerics.spline	14	100%	0.156 s
ffx.numerics.integrate	7	100%	0.140 s
ffx.algorithms.groovy	85	100%	273.6 s
ffx.numerics.func1d	2	100%	0.020 s
ffx.numerics.multipole	60	100%	0.741 s
ffx.numerics.special	38	100%	0.375 s
ffx.xray	20	100%	37.39 s
ffx.realspace	1	100%	0.614 s
ffx.potential.parsers	1	100%	1.686 s
ffx.numerics.math	10	100%	0.131 s
ffx.numerics.fft	43	100%	0.722 s
ffx.crystal	13	100%	0.845 s
ffx.utilities	2	100%	0.052 s
ffx.potential.groovy	173	100%	251.2 s
ffx.algorithms.optimize	16	100%	26.74 s
ffx.potential.bonded	22	100%	0.879 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%	0.504 s

ffx.potential.utils

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SwitchFunctionTest	3	0	0	0	100%	0.323 s

ffx.xray.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	CIFFilterTest	2	0	0	0	100%	1.543 s
	MTZFilterTest	4	0	0	0	100%	2.992 s

ffx.numerics.estimator

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	MBARHarmonicOscillatorsTest	1	0	0	0	100%	0.809 s

ffx.numerics.spline

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	UniformBSplineTest	14	0	0	0	100%	0.156 s

ffx.numerics.integrate

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Integrate1DTest	6	0	0	0	100%	0.136 s
	IntegrationTest	1	0	0	0	100%	0.004 s

ffx.algorithms.groovy

Class	Tests	Success Rate	Time
SuperposeCrystalsTest	19	100%	4.522 s
DynamicsInitVelocitiesTest	1	100%	1.630 s
BARFilesTest	2	100%	0.101 s
OSTGradientTest	3	100%	5.499 s
MinimizeCrystalsTest	5	100%	10.90 s
ClusteringTest	2	100%	0.162 s
SimulatedAnnealingTest	1	100%	19.14 s
DynamicsBeemanBerendsenTest	1	100%	1.557 s
ThermodynamicsTest	21	100%	1.785 s
ManyBodyTest	7	100%	184.7 s
DynamicsRESPANVETest	1	100%	3.115 s
DynamicsNVTTest	1	100%	31.94 s
MinimizeTest	3	100%	1.918 s
BARDualTopologyTest	2	100%	0.115 s
DynamicsOpenMMRESPANVETest	1	100%	0.480 s
BARSingleTopologyTest	2	100%	0.110 s
DynamicsStochasticTest	9	100%	4.466 s
MBARFilesTest	1	100%	0.042 s
DynamicsNVETest	2	100%	1.348 s
DynamicsOpenMMStochasticTest	1	100%	0.047 s

ffx.numerics.func1d

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	QuasiLinearSwitchTest	2	0	0	0	100%	0.020 s

ffx.numerics.multipole

Class	Tests	Success Rate	Time
QIMultipoleTensorTest	15	100%	0.170 s
GKTensorQITest	12	100%	0.137 s
GlobalMultipoleTensorTest	15	100%	0.228 s
MultipoleTensorTest	6	100%	0.054 s
GKTensorGlobalTest	12	100%	0.152 s

ffx.numerics.special

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ErfTest	12	0	0	0	100%	0.118 s
	ModifiedBesselTest	26	0	0	0	100%	0.257 s

ffx.xray

Class	Tests	Success Rate	Time
CrystalReciprocalSpaceTest	2	100%	6.445 s
FormFactorTest	2	100%	0.060 s
XRayMinimizeTest	14	100%	30.79 s
FiniteDifferenceTest	1	100%	0.028 s
XRayManyBodyTest	1	100%	0.071 s

ffx.realspace

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RealspaceManyBodyTest	1	0	0	0	100%	0.614 s

ffx.potential.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ForceFieldFilterTest	1	0	0	0	100%	1.686 s

ffx.numerics.math

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SquareRootTest	10	0	0	0	100%	0.131 s

ffx.numerics.fft

Class	Tests	Success Rate	Time
Real3DTest	4	100%	0.098 s
Complex3DParallelTest	8	100%	0.173 s
Complex3DTest	4	100%	0.063 s
Real3DParallelTest	8	100%	0.166 s
ComplexTest	16	100%	0.201 s
RealTest	3	100%	0.021 s

ffx.crystal

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ReflectionListTest	6	0	0	0	100%	0.774 s
	CrystalVolumeDerivativeTest	7	0	0	0	100%	0.071 s

ffx.utilities

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Hybrid36Test	2	0	0	0	100%	0.052 s

ffx.potential.groovy

Class	Tests	Success Rate	Time
SaveAsPDBTest	2	100%	0.455 s
BiotypeTest	2	100%	0.284 s
OPLSAAEnergyTest	21	100%	16.70 s
MoveIntoUnitCellTest	2	100%	0.310 s
PhGradientTest	2	100%	4.789 s
TimerTest	2	100%	8.917 s
VolumeTest	19	100%	29.66 s
SaveAsP1Test	2	100%	6.262 s
SolvatorTest	4	100%	2.829 s
EnergyTest	60	100%	39.00 s
SaveAsXYZTest	2	100%	0.457 s
ExportQETest	2	100%	0.203 s
PrepareSpaceGroupsTest	4	100%	34.63 s
Frac2CartTest	2	100%	0.246 s
ImportCIFTest	9	100%	1.255 s
LambdaGradientTest	4	100%	90.19 s
GKEnergyTest	32	100%	14.74 s
Cart2FracTest	2	100%	0.272 s

ffx.algorithms.optimize

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RotamerOptimizationTest	16	0	0	0	100%	26.74 s

ffx.potential.bonded

Class	Tests	Success Rate	Time
AngleTest	2	100%	0.002 s
MSNodeTest	3	100%	0.002 s
TorsionTest	1	100%	0 s
LoopClosureTest	1	100%	0.781 s
BondTest	6	100%	0.048 s
AtomTest	9	100%	0.046 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

	testDecode	0.001 s
	testEncode	0.037 s

ErfTest

	testErf[0]	0 s
	testErfc[0]	0.007 s
	testErf[1]	0.008 s
	testErfc[1]	0.015 s
	testErf[2]	0.012 s
	testErfc[2]	0.011 s
	testErf[3]	0.011 s
	testErfc[3]	0.010 s
	testErf[4]	0.011 s
	testErfc[4]	0.011 s
	testErf[5]	0.009 s
	testErfc[5]	0.008 s

Real3DTest

	testConvolution[0]	0.029 s
	testFft[0]	0.023 s
	testConvolution[1]	0.025 s
	testFft[1]	0.018 s

Complex3DParallelTest

	testConvolution[0]	0.027 s
	testFft[0]	0.051 s
	testConvolution[1]	0.019 s
	testFft[1]	0.017 s
	testConvolution[2]	0.014 s
	testFft[2]	0.013 s
	testConvolution[3]	0.011 s
	testFft[3]	0.018 s

Complex3DTest

	testConvolution[0]	0.019 s
	testFft[0]	0.015 s
	testConvolution[1]	0.014 s
	testFft[1]	0.013 s

MBARHarmonicOscillatorsTest

	testMBAROscillators	0.808 s

QIMultipoleTensorTest

	multipoleTensorTest[0]	0 s
	codeGenerationTest[0]	0.009 s
	finiteDifferenceTest[0]	0.023 s
	polarizationEnergyAndGradTest[0]	0.008 s
	permanentMultipoleEnergyAndGradTest[0]	0.012 s
	multipoleTensorTest[1]	0.007 s
	codeGenerationTest[1]	0.011 s
	finiteDifferenceTest[1]	0.008 s
	polarizationEnergyAndGradTest[1]	0.007 s
	permanentMultipoleEnergyAndGradTest[1]	0.008 s
	multipoleTensorTest[2]	0.018 s
	codeGenerationTest[2]	0.008 s
	finiteDifferenceTest[2]	0.020 s
	polarizationEnergyAndGradTest[2]	0.013 s
	permanentMultipoleEnergyAndGradTest[2]	0.015 s

Real3DParallelTest

	testConvolution[0]	0.036 s
	testFft[0]	0.032 s
	testConvolution[1]	0.017 s
	testFft[1]	0.018 s
	testConvolution[2]	0.021 s
	testFft[2]	0.013 s
	testConvolution[3]	0.012 s
	testFft[3]	0.015 s

QuasiLinearSwitchTest

	testPoints[0]	0.011 s
	testPoints[1]	0.007 s

GKTensorQITest

	polarizationEnergyDirectTest	0.006 s
	quadrupoleTensorTest	0.009 s
	permanentEnergyAndGradientTest	0.012 s
	chargeFiniteDifferenceTest	0.015 s
	dipoleFiniteDifferenceTest	0.012 s
	dipoleTensorTest	0.010 s
	chargeTensorTest	0.010 s
	polarizationEnergyAndGradientDirectTest	0.009 s
	permanentEnergyTest	0.011 s
	tensorAuxiliaryTest	0.009 s
	polarizationEnergyTest	0.010 s
	polarizationEnergyAndGradientTest	0.022 s

GlobalMultipoleTensorTest

	multipoleTensorTest[0]	0.033 s
	finiteDifferenceTest[0]	0.016 s
	codingGenerationTest[0]	0.033 s
	polarizationEnergyAndGradTest[0]	0.009 s
	permanentMultipoleEnergyAndGradTest[0]	0.009 s
	multipoleTensorTest[1]	0.019 s
	finiteDifferenceTest[1]	0.010 s
	codingGenerationTest[1]	0.009 s
	polarizationEnergyAndGradTest[1]	0.009 s
	permanentMultipoleEnergyAndGradTest[1]	0.010 s
	multipoleTensorTest[2]	0.011 s
	finiteDifferenceTest[2]	0.012 s
	codingGenerationTest[2]	0.013 s
	polarizationEnergyAndGradTest[2]	0.011 s
	permanentMultipoleEnergyAndGradTest[2]	0.010 s

SquareRootTest

	testInverseSqrt[0]	0.015 s
	testSqrt[0]	0.013 s
	testInverseSqrt[1]	0.009 s
	testSqrt[1]	0.014 s
	testInverseSqrt[2]	0.013 s
	testSqrt[2]	0.018 s
	testInverseSqrt[3]	0.010 s
	testSqrt[3]	0.013 s
	testInverseSqrt[4]	0.008 s
	testSqrt[4]	0.016 s

MultipoleTensorTest

	tensorCountTest[0]	0 s
	tensorIndexTest[0]	0.003 s
	tensorCountTest[1]	0.011 s
	tensorIndexTest[1]	0.011 s
	tensorCountTest[2]	0.011 s
	tensorIndexTest[2]	0.011 s

ComplexTest

	testFft[0]	0.023 s
	testPreferredDimension[0]	0.008 s
	testFft[1]	0.017 s
	testPreferredDimension[1]	0.010 s
	testFft[2]	0.015 s
	testPreferredDimension[2]	0.008 s
	testFft[3]	0.014 s
	testPreferredDimension[3]	0.010 s
	testFft[4]	0.008 s
	testPreferredDimension[4]	0.009 s
	testFft[5]	0.020 s
	testPreferredDimension[5]	0.012 s
	testFft[6]	0.012 s
	testPreferredDimension[6]	0.010 s
	testFft[7]	0.012 s
	testPreferredDimension[7]	0.009 s

GKTensorGlobalTest

	polarizationEnergyDirectTest	0.001 s
	quadrupoleTensorTest	0.008 s
	permanentEnergyAndGradientTest	0.009 s
	chargeFiniteDifferenceTest	0.013 s
	dipoleFiniteDifferenceTest	0.010 s
	dipoleTensorTest	0.011 s
	chargeTensorTest	0.010 s
	polarizationEnergyAndGradientDirectTest	0.014 s
	permanentEnergyTest	0.013 s
	tensorAuxiliaryTest	0.014 s
	polarizationEnergyTest	0.025 s
	polarizationEnergyAndGradientTest	0.017 s

Integrate1DTest

	castToDoubleSetTest	0.019 s
	testSinCosine	0.055 s
	parallelTest	0.019 s
	polynomialTest	0.011 s
	testByBinIntegral	0.014 s
	polynomialGrinderTest	0.015 s

ModifiedBesselTest

	testFirstOrderModifiedBessel[0]	0.007 s
	testZeroOrderModifiedBessel[0]	0.008 s
	testFirstOrderModifiedBessel[1]	0.007 s
	testZeroOrderModifiedBessel[1]	0.008 s
	testFirstOrderModifiedBessel[2]	0.014 s
	testZeroOrderModifiedBessel[2]	0.008 s
	testFirstOrderModifiedBessel[3]	0.007 s
	testZeroOrderModifiedBessel[3]	0.020 s
	testFirstOrderModifiedBessel[4]	0.011 s
	testZeroOrderModifiedBessel[4]	0.016 s
	testFirstOrderModifiedBessel[5]	0.007 s
	testZeroOrderModifiedBessel[5]	0.006 s
	testFirstOrderModifiedBessel[6]	0.008 s
	testZeroOrderModifiedBessel[6]	0.007 s
	testFirstOrderModifiedBessel[7]	0.008 s
	testZeroOrderModifiedBessel[7]	0.008 s
	testFirstOrderModifiedBessel[8]	0.008 s
	testZeroOrderModifiedBessel[8]	0.008 s
	testFirstOrderModifiedBessel[9]	0.007 s
	testZeroOrderModifiedBessel[9]	0.009 s
	testFirstOrderModifiedBessel[10]	0.009 s
	testZeroOrderModifiedBessel[10]	0.013 s
	testFirstOrderModifiedBessel[11]	0.010 s
	testZeroOrderModifiedBessel[11]	0.014 s
	testFirstOrderModifiedBessel[12]	0.013 s
	testZeroOrderModifiedBessel[12]	0.011 s

IntegrationTest

	integrationTest	0.001 s

UniformBSplineTest

	testBSpline[0]	0.021 s
	testBSplineDerivatives[0]	0.031 s
	testBSpline[1]	0.017 s
	testBSplineDerivatives[1]	0.008 s
	testBSpline[2]	0.006 s
	testBSplineDerivatives[2]	0.006 s
	testBSpline[3]	0.006 s
	testBSplineDerivatives[3]	0.006 s
	testBSpline[4]	0.008 s
	testBSplineDerivatives[4]	0.010 s
	testBSpline[5]	0.008 s
	testBSplineDerivatives[5]	0.007 s
	testBSpline[6]	0.009 s
	testBSplineDerivatives[6]	0.008 s

RealTest

	testFft[0]	0.005 s
	testFft[1]	0.007 s
	testFft[2]	0.008 s

ReflectionListTest

	testreflections[0]	0.570 s
	testsize[0]	0.154 s
	testreflections[1]	0.016 s
	testsize[1]	0.010 s
	testreflections[2]	0.009 s
	testsize[2]	0.008 s

CrystalVolumeDerivativeTest

	finiteDifferenceTest[0]	0.018 s
	finiteDifferenceTest[1]	0.009 s
	finiteDifferenceTest[2]	0.005 s
	finiteDifferenceTest[3]	0.007 s
	finiteDifferenceTest[4]	0.009 s
	finiteDifferenceTest[5]	0.007 s
	finiteDifferenceTest[6]	0.006 s

SaveAsPDBTest

	testSaveAsPDBHelp	0.043 s
	testSaveAsPDB	0.412 s

AngleTest

	Angle_getCommonBond	0 s
	Angle_getOtherBond	0.001 s

ForceFieldFilterTest

	testParse	1.676 s

BiotypeTest

	testBiotype	0.233 s
	testBiotypeHelp	0.050 s

OPLSAAEnergyTest

	testGradient[0]	0.756 s
	testLambdaGradient[0]	1.794 s
	testEnergy[0]	0.233 s
	testGradient[1]	0.954 s
	testLambdaGradient[1]	1.601 s
	testEnergy[1]	0.496 s
	testGradient[2]	0.501 s
	testLambdaGradient[2]	1.709 s
	testEnergy[2]	0.189 s
	testGradient[3]	0.663 s
	testLambdaGradient[3]	1.714 s
	testEnergy[3]	0.262 s
	testGradient[4]	0.528 s
	testLambdaGradient[4]	0.996 s
	testEnergy[4]	0.181 s
	testGradient[5]	0.593 s
	testLambdaGradient[5]	1.651 s
	testEnergy[5]	0.247 s
	testGradient[6]	0.445 s
	testLambdaGradient[6]	0.958 s
	testEnergy[6]	0.227 s

MoveIntoUnitCellTest

	testMoveIntoUnitCell	0.273 s
	testMoveIntoUnitCellHelp	0.035 s

PhGradientTest

	testEndStateEnergyAndGradient[0]	2.689 s
	testEndStateEnergyAndGradient[1]	2.098 s

TimerTest

	testTimer	8.849 s
	testTimerHelp	0.062 s

VolumeTest

	testGaussVolEthylbenzene	0.297 s
	testConnollyVDWCrambin	0.728 s
	testGaussVolButane	0.236 s
	testConnollySEVHydrogenCrambin	1.288 s
	testConnollyMolecularHydrogenCrambin	1.078 s
	testConnollyMolecularEthylbenzene	0.211 s
	testConnollySEVHydrogenEthylbenzeneDerivatives	8.973 s
	testConnollyMolecularHydrogenEthylbenzene	0.263 s
	testGaussVolCrambin	0.744 s
	testConnollySEVCrambin	0.607 s
	testConnollyMolecularHydrogenButane	0.237 s
	testGaussVolHydrogenEthylbenzeneDerivatives	9.281 s
	testGaussVolCrambinDerivatives	4.263 s
	testConnollySEVHydrogenButane	0.176 s
	testConnollySEVHydrogenEthylbenzene	0.133 s
	testConnollySEVButane	0.135 s
	testConnollyMolecularCrambin	0.608 s
	testConnollySEVEthylbenzene	0.159 s
	testConnollyMolecularButane	0.208 s

SaveAsP1Test

	testSaveAsP1	6.207 s
	testSaveAsP1Help	0.051 s

SolvatorTest

	testSolvator[0]	0.048 s
	testSolvator[1]	1.111 s
	testSolvator[2]	0.864 s
	testSolvator[3]	0.804 s

SwitchFunctionTest

	testPowerInterpolation	0.169 s
	multSwitchTest	0.048 s
	trigTest	0.101 s

MSNodeTest

	MSNode_equals	0 s
	MSNode_constructor	0 s
	MSNode_destroy	0.001 s

EnergyTest

	testGradient[0]	0.028 s
	testLambdaGradient[0]	0.041 s
	testEnergy[0]	3.410 s
	testOpenMMEnergy[0]	0.034 s
	testGradient[1]	0.037 s
	testLambdaGradient[1]	0.038 s
	testEnergy[1]	0.039 s
	testOpenMMEnergy[1]	0.041 s
	testGradient[2]	0.038 s
	testLambdaGradient[2]	0.039 s
	testEnergy[2]	0.035 s
	testOpenMMEnergy[2]	0.037 s
	testGradient[3]	0.438 s
	testLambdaGradient[3]	1.036 s
	testEnergy[3]	0.223 s
	testOpenMMEnergy[3]	0.067 s
	testGradient[4]	0.048 s
	testLambdaGradient[4]	0.053 s
	testEnergy[4]	0.875 s
	testOpenMMEnergy[4]	0.057 s
	testGradient[5]	0.498 s
	testLambdaGradient[5]	1.317 s
	testEnergy[5]	0.142 s
	testOpenMMEnergy[5]	0.036 s
	testGradient[6]	0.337 s
	testLambdaGradient[6]	1.744 s
	testEnergy[6]	0.156 s
	testOpenMMEnergy[6]	0.046 s
	testGradient[7]	0.487 s
	testLambdaGradient[7]	1.510 s
	testEnergy[7]	0.311 s
	testOpenMMEnergy[7]	0.047 s
	testGradient[8]	0.041 s
	testLambdaGradient[8]	0.039 s
	testEnergy[8]	5.893 s
	testOpenMMEnergy[8]	0.052 s
	testGradient[9]	0.034 s
	testLambdaGradient[9]	0.044 s
	testEnergy[9]	4.662 s
	testOpenMMEnergy[9]	0.065 s
	testGradient[10]	1.103 s
	testLambdaGradient[10]	1.517 s
	testEnergy[10]	0.172 s
	testOpenMMEnergy[10]	0.037 s
	testGradient[11]	0.915 s
	testLambdaGradient[11]	3.952 s
	testEnergy[11]	0.276 s
	testOpenMMEnergy[11]	0.043 s
	testGradient[12]	0.654 s
	testLambdaGradient[12]	1.709 s
	testEnergy[12]	0.155 s
	testOpenMMEnergy[12]	0.036 s
	testGradient[13]	0.649 s
	testLambdaGradient[13]	1.414 s
	testEnergy[13]	0.197 s
	testOpenMMEnergy[13]	0.034 s
	testGradient[14]	0.526 s
	testLambdaGradient[14]	1.310 s
	testEnergy[14]	0.188 s
	testOpenMMEnergy[14]	0.036 s

SaveAsXYZTest

	testSaveAsXYZHelp	0.044 s
	testSaveAsXYZ	0.411 s

TorsionTest

	Torsion_constructor	0 s

ExportQETest

	testXYZtoQEHelp	0.052 s
	testXYZtoQE	0.150 s

LoopClosureTest

	loopTest[0]	0.780 s

PrepareSpaceGroupsTest

	testPrepareSpaceGroups	17.29 s
	testPrepareSpaceGroupsAChiral	12.18 s
	testPrepareSpaceGroupHelp	0.038 s
	testPrepareSpaceGroupsChiral	5.127 s

Frac2CartTest

	testFrac2CartHelp	0.046 s
	testFrac2Cart	0.199 s

BondTest

	Bond_formsAngleWith	0.001 s
	Bond_getCommonAtom	0.022 s
	Bond_constructor	0.001 s
	Bond_update	0.007 s
	Bond_getOtherAtom2	0.007 s
	Bond_getOtherAtom	0.010 s

ImportCIFTest

	testImportCIFarc	0.246 s
	testImportCIFpdb	0.207 s
	testImportCIFWriteAsCIF	0.067 s
	testImportCIFzPrimeChallenge	0.186 s
	testImportCIFHelp	0.053 s
	testImportCIFNoHydrogen	0.089 s
	testImportCIF	0.106 s
	testImportCIFdisulfide	0.090 s
	testImportCIFMultipleMolecules	0.210 s

LambdaGradientTest

	testLambdaGradientSymOp	50.61 s
	testLambdaGradient	12.48 s
	testLambdaGradientHelp	0.060 s
	testLambdaGradientIntermolecularSoftcore	27.03 s

GKEnergyTest

	testGradient[0]	0.035 s
	testLambdaGradient[0]	0.039 s
	testEnergy[0]	1.932 s
	testOpenMMEnergy[0]	0.040 s
	testGradient[1]	0.047 s
	testLambdaGradient[1]	0.039 s
	testEnergy[1]	1.191 s
	testOpenMMEnergy[1]	0.065 s
	testGradient[2]	0.046 s
	testLambdaGradient[2]	0.055 s
	testEnergy[2]	2.025 s
	testOpenMMEnergy[2]	0.037 s
	testGradient[3]	0.039 s
	testLambdaGradient[3]	0.051 s
	testEnergy[3]	1.675 s
	testOpenMMEnergy[3]	0.047 s
	testGradient[4]	0.035 s
	testLambdaGradient[4]	0.040 s
	testEnergy[4]	1.800 s
	testOpenMMEnergy[4]	0.042 s
	testGradient[5]	0.035 s
	testLambdaGradient[5]	0.040 s
	testEnergy[5]	1.695 s
	testOpenMMEnergy[5]	0.042 s
	testGradient[6]	0.048 s
	testLambdaGradient[6]	0.046 s
	testEnergy[6]	1.774 s
	testOpenMMEnergy[6]	0.050 s
	testGradient[7]	0.035 s
	testLambdaGradient[7]	0.037 s
	testEnergy[7]	1.597 s
	testOpenMMEnergy[7]	0.057 s

NeckIntegralTest

	testSettingConstants	0.499 s

Cart2FracTest

	testCart2FractHelp	0.044 s
	testCart2Frac	0.227 s

AtomTest

	Atom_constructor3	0 s
	Atom_constructor4	0.008 s
	Atom_constructor	0.001 s
	Atom_getBond	0.014 s
	Atom_addTrajectoryCoords	0.003 s
	Atom_equals	0.002 s
	Atom_getNumBonds	0.003 s
	Atom_destroy	0.002 s
	Atom_isBonded	0.013 s

SuperposeCrystalsTest

	testBaseSingleMTSuperposeCrystals2	0.290 s
	testBaseSingleSuperposeCrystalsHandedness	0.164 s
	testBaseAverageSuperposeCrystalsHydrogen	0.157 s
	testBaseSingleMTSuperposeCrystals	0.889 s
	testBaseSingleSuperposeCrystalsHydrogen	0.236 s
	testSuperposeCrystalsLongMolecule	0.316 s
	testBaseAverageSuperposeCrystalsAlchemicalAtoms	0.207 s
	testBaseSingleAUSuperposeCrystals	0.133 s
	testBaseSingleSuperposeCrystalsZPrime2	0.244 s
	testBaseAverageSuperposeCrystalsHandedness	0.138 s
	testBaseSingleSuperposeCrystalsSohnckeGroup	0.090 s
	testBaseAverageSuperposeCrystalsSohnckeGroup	0.148 s
	testBaseAverageSuperposeCrystals	0.134 s
	testBaseSingleSuperposeCrystalsSmallProtein	0.421 s
	testBaseAverageSuperposeCrystalsSmallProtein	0.441 s
	testBaseAverageSuperposeCrystalsZPrime2	0.125 s
	testBaseAverageSuperposeCrystalsPrintSym	0.161 s
	testSuperposeCrystalsHelp	0.046 s
	testBaseSingleSuperposeCrystals	0.181 s

DynamicsInitVelocitiesTest

	testDynamicsInitVelocities[0]	1.626 s

BARFilesTest

	testBARHelp	0.051 s
	testBARFiles	0.044 s

OSTGradientTest

	testOSTGradient[0]	2.772 s
	testMetaDynamicsGradient[0]	2.660 s
	testOSTBiasHelp[0]	0.064 s

MinimizeCrystalsTest

	testCrystalMinFractional	2.686 s
	testCrystalMinHelp	0.041 s
	testCrystalMinCoords	1.618 s
	testCrystalMinConvergenceCriteria	3.436 s
	testCrystalMinIterations	3.114 s

ClusteringTest

	testClusterHelp	0.036 s
	testBaseCluster	0.126 s

SimulatedAnnealingTest

	testSimulatedAnnealing[0]	19.14 s

DynamicsBeemanBerendsenTest

	testDynamicsBeemanBerendsen[0]	1.555 s

ThermodynamicsTest

	testThermodynamics[0]	0.075 s
	testThermodynamics[1]	0.035 s
	testThermodynamics[2]	0.035 s
	testThermodynamics[3]	0.042 s
	testThermodynamics[4]	0.043 s
	testThermodynamics[5]	0.038 s
	testThermodynamics[6]	0.034 s
	testThermodynamics[7]	0.038 s
	testThermodynamics[8]	0.581 s
	testThermodynamics[9]	0.045 s
	testThermodynamics[10]	0.048 s
	testThermodynamics[11]	0.034 s
	testThermodynamics[12]	0.280 s
	testThermodynamics[13]	0.036 s
	testThermodynamics[14]	0.036 s
	testThermodynamics[15]	0.035 s
	testThermodynamics[16]	0.149 s
	testThermodynamics[17]	0.041 s
	testThermodynamics[18]	0.072 s
	testThermodynamics[19]	0.032 s
	testThermodynamics[20]	0.054 s

ManyBodyTest

	testManyBodyBoxOptimization	30.41 s
	testManyBodyBoxRestart	12.93 s
	testManyBodyRestart	1.772 s
	testManyBodyTitration	15.82 s
	testManyBodyGlobal	87.78 s
	testManyBodyMonteCarlo	35.96 s
	testManyBodyHelp	0.052 s

DynamicsRESPANVETest

	testRESPANVE[0]	3.113 s

DynamicsNVTTest

	testDynamicsNVT[0]	31.94 s

MinimizeTest

	testMinimizeIterations	0.834 s
	testMinimizeConvergenceCriteria	1.028 s
	testMinimizeHelp	0.055 s

BARDualTopologyTest

	testBARHelp	0.070 s
	testBAR	0.045 s

DynamicsOpenMMRESPANVETest

	testDynamicsOpenMMRESPANVE[0]	0.470 s

BARSingleTopologyTest

	testBARHelp	0.068 s
	testBAR	0.033 s

DynamicsStochasticTest

	testDynamicsStochasticRandomSeed[0]	1.455 s
	testDynamicsStochasticRandomSeedFriction0[0]	0.025 s
	testDynamicsStochasticRandomSeedFriction01[0]	0.030 s
	testDynamicsStochasticRandomSeed[1]	0.033 s
	testDynamicsStochasticRandomSeedFriction0[1]	1.371 s
	testDynamicsStochasticRandomSeedFriction01[1]	0.029 s
	testDynamicsStochasticRandomSeed[2]	0.029 s
	testDynamicsStochasticRandomSeedFriction0[2]	0.025 s
	testDynamicsStochasticRandomSeedFriction01[2]	1.467 s

MBARFilesTest

	testMBARFiles	0.041 s

RotamerOptimizationTest

	testSelfEnergyElimination[0]	1.742 s
	testPairEnergyElimination[0]	2.236 s
	testSelfEnergyElimination[1]	1.564 s
	testPairEnergyElimination[1]	1.719 s
	testSelfEnergyElimination[2]	1.654 s
	testPairEnergyElimination[2]	1.700 s
	testSelfEnergyElimination[3]	2.283 s
	testPairEnergyElimination[3]	2.744 s
	testSelfEnergyElimination[4]	1.577 s
	testPairEnergyElimination[4]	1.293 s
	testSelfEnergyElimination[5]	1.149 s
	testPairEnergyElimination[5]	1.135 s
	testSelfEnergyElimination[6]	1.053 s
	testPairEnergyElimination[6]	1.280 s
	testSelfEnergyElimination[7]	1.743 s
	testPairEnergyElimination[7]	1.859 s

DynamicsNVETest

	testDynamicsNVE[0]	1.276 s
	testDynamicsHelp[0]	0.071 s

DynamicsOpenMMStochasticTest

	testDynamicsOpenMMStochastic[0]	0.047 s

CIFFilterTest

	testCIFFilter2DRM	0.523 s
	testCIFFilter3DYC	1.016 s

CrystalReciprocalSpaceTest

	test1NSFPermanent	3.535 s
	test1N7SPermanent	2.908 s

FormFactorTest

	testCarbonfrho	0.024 s
	testCarbonFF	0.031 s

XRayMinimizeTest

	testSplineFCTOESQ[0]	6.204 s
	testSplineFOTOESQ[0]	4.153 s
	testSplineF1F2[0]	4.543 s
	testSplineFOFC[0]	4.385 s
	testScaleBulk[0]	4.261 s
	testSigmaA[0]	4.145 s
	testCrystalStats[0]	2.894 s
	testSplineFCTOESQ[1]	0.018 s
	testSplineFOTOESQ[1]	0.023 s
	testSplineF1F2[1]	0.026 s
	testSplineFOFC[1]	0.033 s
	testScaleBulk[1]	0.032 s
	testSigmaA[1]	0.032 s
	testCrystalStats[1]	0.034 s

FiniteDifferenceTest

	testFiniteDifferences[0]	0.025 s

RealspaceManyBodyTest

	testManyBodyHelp	0.605 s

MTZFilterTest

	testMTZParams	1.284 s
	testMTZReflectionList	0.123 s
	testMTZReadFile	0.771 s
	testMTZHKL	0.811 s

XRayManyBodyTest

	testManyBodyHelp	0.070 s