Force Field X – Surefire Report

Surefire Report

Summary

Tests	Errors	Failures	Skipped	Success Rate	Time
519	0	0	0	100%	313.5 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%	0.179 s
ffx.potential.utils	3	100%	0.155 s
ffx.xray.parsers	6	100%	3.700 s
ffx.numerics.estimator	1	100%	8.197 s
ffx.numerics.spline	14	100%	0.179 s
ffx.numerics.integrate	7	100%	0.193 s
ffx.algorithms.groovy	82	100%	115.2 s
ffx.numerics.func1d	2	100%	0.033 s
ffx.numerics.multipole	64	100%	0.843 s
ffx.numerics.special	38	100%	0.583 s
ffx.xray	20	100%	30.84 s
ffx.realspace	1	100%	0.434 s
ffx.potential.parsers	1	100%	0.646 s
ffx.numerics.math	10	100%	0.173 s
ffx.numerics.fft	43	100%	1.055 s
ffx.crystal	13	100%	0.453 s
ffx.utilities	2	100%	0.030 s
ffx.potential.groovy	173	100%	133.3 s
ffx.algorithms.optimize	16	100%	16.55 s
ffx.potential.bonded	22	100%	0.690 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%	0.179 s

ffx.potential.utils

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SwitchFunctionTest	3	0	0	0	100%	0.155 s

ffx.xray.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	CIFFilterTest	2	0	0	0	100%	1.313 s
	MTZFilterTest	4	0	0	0	100%	2.387 s

ffx.numerics.estimator

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	MBARHarmonicOscillatorsTest	1	0	0	0	100%	8.197 s

ffx.numerics.spline

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	UniformBSplineTest	14	0	0	0	100%	0.179 s

ffx.numerics.integrate

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Integrate1DTest	6	0	0	0	100%	0.172 s
	IntegrationTest	1	0	0	0	100%	0.021 s

ffx.algorithms.groovy

Class	Tests	Success Rate	Time
SuperposeCrystalsTest	19	100%	2.963 s
DynamicsInitVelocitiesTest	1	100%	0.813 s
BARFilesTest	1	100%	0.042 s
OSTGradientTest	3	100%	2.249 s
MinimizeCrystalsTest	5	100%	6.584 s
ClusteringTest	2	100%	0.152 s
SimulatedAnnealingTest	1	100%	6.325 s
DynamicsBeemanBerendsenTest	1	100%	0.522 s
ThermodynamicsTest	21	100%	1.227 s
ManyBodyTest	7	100%	72.46 s
DynamicsRESPANVETest	1	100%	1.426 s
DynamicsNVTTest	1	100%	16.36 s
MinimizeTest	3	100%	1.114 s
BARDualTopologyTest	1	100%	0.036 s
DynamicsOpenMMRESPANVETest	1	100%	0.215 s
BARSingleTopologyTest	1	100%	0.045 s
DynamicsStochasticTest	9	100%	1.959 s
MBARFilesTest	1	100%	0.029 s
DynamicsNVETest	2	100%	0.635 s
DynamicsOpenMMStochasticTest	1	100%	0.025 s

ffx.numerics.func1d

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	QuasiLinearSwitchTest	2	0	0	0	100%	0.033 s

ffx.numerics.multipole

Class	Tests	Success Rate	Time
GKTensorQITest	12	100%	0.166 s
MultipoleTensorQITest	15	100%	0.197 s
MultipoleTensorTest	6	100%	0.056 s
MultipoleTensorQISIMDTest	2	100%	0.012 s
MultipoleTensorGlobalSIMDTest	2	100%	0.039 s
GKTensorGlobalTest	12	100%	0.148 s
MultipoleTensorGlobalTest	15	100%	0.225 s

ffx.numerics.special

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ErfTest	12	0	0	0	100%	0.176 s
	ModifiedBesselTest	26	0	0	0	100%	0.407 s

ffx.xray

Class	Tests	Success Rate	Time
CrystalReciprocalSpaceTest	2	100%	5.433 s
FormFactorTest	2	100%	0.062 s
XRayMinimizeTest	14	100%	25.26 s
FiniteDifferenceTest	1	100%	0.026 s
XRayManyBodyTest	1	100%	0.060 s

ffx.realspace

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RealspaceManyBodyTest	1	0	0	0	100%	0.434 s

ffx.potential.parsers

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ForceFieldFilterTest	1	0	0	0	100%	0.646 s

ffx.numerics.math

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SquareRootTest	10	0	0	0	100%	0.173 s

ffx.numerics.fft

Class	Tests	Success Rate	Time
Real3DTest	4	100%	0.112 s
Complex3DParallelTest	8	100%	0.247 s
Complex3DTest	4	100%	0.106 s
Real3DParallelTest	8	100%	0.238 s
ComplexTest	16	100%	0.303 s
RealTest	3	100%	0.049 s

ffx.crystal

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ReflectionListTest	6	0	0	0	100%	0.366 s
	CrystalVolumeDerivativeTest	7	0	0	0	100%	0.087 s

ffx.utilities

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Hybrid36Test	2	0	0	0	100%	0.030 s

ffx.potential.groovy

Class	Tests	Success Rate	Time
SaveAsPDBTest	2	100%	0.263 s
BiotypeTest	2	100%	0.188 s
OPLSAAEnergyTest	21	100%	8.958 s
MoveIntoUnitCellTest	2	100%	0.225 s
PhGradientTest	2	100%	3.076 s
TimerTest	2	100%	6.116 s
VolumeTest	19	100%	14.82 s
SaveAsP1Test	2	100%	2.695 s
SolvatorTest	4	100%	1.820 s
EnergyTest	60	100%	23.99 s
SaveAsXYZTest	2	100%	0.280 s
ExportQETest	2	100%	0.175 s
PrepareSpaceGroupsTest	4	100%	23.36 s
Frac2CartTest	2	100%	0.182 s
ImportCIFTest	9	100%	0.932 s
LambdaGradientTest	4	100%	38.10 s
GKEnergyTest	32	100%	8.008 s
Cart2FracTest	2	100%	0.142 s

ffx.algorithms.optimize

-	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RotamerOptimizationTest	16	0	0	0	100%	16.55 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%	0.689 s
BondTest	6	100%	0.001 s
AtomTest	9	100%	0 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

	testDecode	0.001 s
	testEncode	0.017 s

ErfTest

	testErf[0]	0.007 s
	testErfc[0]	0.013 s
	testErf[1]	0.014 s
	testErfc[1]	0.014 s
	testErf[2]	0.015 s
	testErfc[2]	0.014 s
	testErf[3]	0.017 s
	testErfc[3]	0.015 s
	testErf[4]	0.016 s
	testErfc[4]	0.016 s
	testErf[5]	0.016 s
	testErfc[5]	0.016 s

Real3DTest

	testConvolution[0]	0.038 s
	testFft[0]	0.027 s
	testConvolution[1]	0.027 s
	testFft[1]	0.019 s

Complex3DParallelTest

	testConvolution[0]	0.036 s
	testFft[0]	0.044 s
	testConvolution[1]	0.035 s
	testFft[1]	0.031 s
	testConvolution[2]	0.027 s
	testFft[2]	0.024 s
	testConvolution[3]	0.024 s
	testFft[3]	0.022 s

Complex3DTest

	testConvolution[0]	0.037 s
	testFft[0]	0.026 s
	testConvolution[1]	0.021 s
	testFft[1]	0.020 s

MBARHarmonicOscillatorsTest

	testMBAROscillators	8.195 s

Real3DParallelTest

	testConvolution[0]	0.029 s
	testFft[0]	0.032 s
	testConvolution[1]	0.031 s
	testFft[1]	0.032 s
	testConvolution[2]	0.026 s
	testFft[2]	0.027 s
	testConvolution[3]	0.029 s
	testFft[3]	0.029 s

QuasiLinearSwitchTest

	testPoints[0]	0.018 s
	testPoints[1]	0.013 s

GKTensorQITest

	polarizationEnergyDirectTest	0.009 s
	quadrupoleTensorTest	0.010 s
	permanentEnergyAndGradientTest	0.012 s
	chargeFiniteDifferenceTest	0.015 s
	dipoleFiniteDifferenceTest	0.016 s
	dipoleTensorTest	0.015 s
	chargeTensorTest	0.014 s
	polarizationEnergyAndGradientDirectTest	0.015 s
	permanentEnergyTest	0.014 s
	tensorAuxiliaryTest	0.015 s
	polarizationEnergyTest	0.014 s
	polarizationEnergyAndGradientTest	0.013 s

SquareRootTest

	testInverseSqrt[0]	0.012 s
	testSqrt[0]	0.019 s
	testInverseSqrt[1]	0.017 s
	testSqrt[1]	0.018 s
	testInverseSqrt[2]	0.017 s
	testSqrt[2]	0.017 s
	testInverseSqrt[3]	0.016 s
	testSqrt[3]	0.020 s
	testInverseSqrt[4]	0.016 s
	testSqrt[4]	0.017 s

MultipoleTensorQITest

	multipoleTensorTest[0]	0 s
	codeGenerationTest[0]	0.015 s
	finiteDifferenceTest[0]	0.020 s
	polarizationEnergyAndGradTest[0]	0.012 s
	permanentMultipoleEnergyAndGradTest[0]	0.013 s
	multipoleTensorTest[1]	0.013 s
	codeGenerationTest[1]	0.012 s
	finiteDifferenceTest[1]	0.012 s
	polarizationEnergyAndGradTest[1]	0.014 s
	permanentMultipoleEnergyAndGradTest[1]	0.012 s
	multipoleTensorTest[2]	0.013 s
	codeGenerationTest[2]	0.014 s
	finiteDifferenceTest[2]	0.012 s
	polarizationEnergyAndGradTest[2]	0.014 s
	permanentMultipoleEnergyAndGradTest[2]	0.013 s

MultipoleTensorTest

	tensorCountTest[0]	0.004 s
	tensorIndexTest[0]	0.013 s
	tensorCountTest[1]	0.010 s
	tensorIndexTest[1]	0.007 s
	tensorCountTest[2]	0.008 s
	tensorIndexTest[2]	0.010 s

ComplexTest

	testFft[0]	0.035 s
	testPreferredDimension[0]	0.015 s
	testFft[1]	0.029 s
	testPreferredDimension[1]	0.016 s
	testFft[2]	0.024 s
	testPreferredDimension[2]	0.015 s
	testFft[3]	0.019 s
	testPreferredDimension[3]	0.015 s
	testFft[4]	0.019 s
	testPreferredDimension[4]	0.015 s
	testFft[5]	0.017 s
	testPreferredDimension[5]	0.017 s
	testFft[6]	0.016 s
	testPreferredDimension[6]	0.015 s
	testFft[7]	0.016 s
	testPreferredDimension[7]	0.017 s

MultipoleTensorQISIMDTest

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

MultipoleTensorGlobalSIMDTest

	polarizationEnergyAndGradientTest[0]	0.032 s
	permanentMultipoleEnergyAndGradTest[0]	0.003 s

GKTensorGlobalTest

	polarizationEnergyDirectTest	0.005 s
	quadrupoleTensorTest	0.010 s
	permanentEnergyAndGradientTest	0.010 s
	chargeFiniteDifferenceTest	0.015 s
	dipoleFiniteDifferenceTest	0.013 s
	dipoleTensorTest	0.013 s
	chargeTensorTest	0.010 s
	polarizationEnergyAndGradientDirectTest	0.013 s
	permanentEnergyTest	0.012 s
	tensorAuxiliaryTest	0.013 s
	polarizationEnergyTest	0.014 s
	polarizationEnergyAndGradientTest	0.013 s

Integrate1DTest

	castToDoubleSetTest	0.030 s
	testSinCosine	0.057 s
	parallelTest	0.027 s
	polynomialTest	0.016 s
	testByBinIntegral	0.026 s
	polynomialGrinderTest	0.013 s

ModifiedBesselTest

	testFirstOrderModifiedBessel[0]	0.016 s
	testZeroOrderModifiedBessel[0]	0.016 s
	testFirstOrderModifiedBessel[1]	0.015 s
	testZeroOrderModifiedBessel[1]	0.015 s
	testFirstOrderModifiedBessel[2]	0.015 s
	testZeroOrderModifiedBessel[2]	0.015 s
	testFirstOrderModifiedBessel[3]	0.017 s
	testZeroOrderModifiedBessel[3]	0.016 s
	testFirstOrderModifiedBessel[4]	0.015 s
	testZeroOrderModifiedBessel[4]	0.015 s
	testFirstOrderModifiedBessel[5]	0.017 s
	testZeroOrderModifiedBessel[5]	0.017 s
	testFirstOrderModifiedBessel[6]	0.016 s
	testZeroOrderModifiedBessel[6]	0.015 s
	testFirstOrderModifiedBessel[7]	0.016 s
	testZeroOrderModifiedBessel[7]	0.016 s
	testFirstOrderModifiedBessel[8]	0.013 s
	testZeroOrderModifiedBessel[8]	0.012 s
	testFirstOrderModifiedBessel[9]	0.014 s
	testZeroOrderModifiedBessel[9]	0.016 s
	testFirstOrderModifiedBessel[10]	0.016 s
	testZeroOrderModifiedBessel[10]	0.015 s
	testFirstOrderModifiedBessel[11]	0.015 s
	testZeroOrderModifiedBessel[11]	0.014 s
	testFirstOrderModifiedBessel[12]	0.016 s
	testZeroOrderModifiedBessel[12]	0.017 s

MultipoleTensorGlobalTest

	multipoleTensorTest[0]	0.033 s
	finiteDifferenceTest[0]	0.016 s
	codingGenerationTest[0]	0.031 s
	polarizationEnergyAndGradTest[0]	0.009 s
	permanentMultipoleEnergyAndGradTest[0]	0.008 s
	multipoleTensorTest[1]	0.016 s
	finiteDifferenceTest[1]	0.008 s
	codingGenerationTest[1]	0.009 s
	polarizationEnergyAndGradTest[1]	0.008 s
	permanentMultipoleEnergyAndGradTest[1]	0.010 s
	multipoleTensorTest[2]	0.010 s
	finiteDifferenceTest[2]	0.013 s
	codingGenerationTest[2]	0.011 s
	polarizationEnergyAndGradTest[2]	0.013 s
	permanentMultipoleEnergyAndGradTest[2]	0.013 s

IntegrationTest

	integrationTest	0.018 s

UniformBSplineTest

	testBSpline[0]	0.010 s
	testBSplineDerivatives[0]	0.009 s
	testBSpline[1]	0.009 s
	testBSplineDerivatives[1]	0.011 s
	testBSpline[2]	0.012 s
	testBSplineDerivatives[2]	0.011 s
	testBSpline[3]	0.013 s
	testBSplineDerivatives[3]	0.014 s
	testBSpline[4]	0.014 s
	testBSplineDerivatives[4]	0.014 s
	testBSpline[5]	0.013 s
	testBSplineDerivatives[5]	0.015 s
	testBSpline[6]	0.014 s
	testBSplineDerivatives[6]	0.014 s

RealTest

	testFft[0]	0.012 s
	testFft[1]	0.016 s
	testFft[2]	0.016 s

ReflectionListTest

	testreflections[0]	0.205 s
	testsize[0]	0.109 s
	testreflections[1]	0.010 s
	testsize[1]	0.010 s
	testreflections[2]	0.010 s
	testsize[2]	0.011 s

CrystalVolumeDerivativeTest

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

SaveAsPDBTest

	testSaveAsPDBHelp	0.041 s
	testSaveAsPDB	0.221 s

AngleTest

	Angle_getCommonBond	0 s
	Angle_getOtherBond	0 s

ForceFieldFilterTest

	testParse	0.640 s

BiotypeTest

	testBiotype	0.139 s
	testBiotypeHelp	0.048 s

OPLSAAEnergyTest

	testGradient[0]	0.604 s
	testLambdaGradient[0]	1.205 s
	testEnergy[0]	0.187 s
	testGradient[1]	0.609 s
	testLambdaGradient[1]	1.125 s
	testEnergy[1]	0.243 s
	testGradient[2]	0.476 s
	testLambdaGradient[2]	0.879 s
	testEnergy[2]	0.181 s
	testGradient[3]	0.324 s
	testLambdaGradient[3]	0.578 s
	testEnergy[3]	0.162 s
	testGradient[4]	0.140 s
	testLambdaGradient[4]	0.319 s
	testEnergy[4]	0.102 s
	testGradient[5]	0.295 s
	testLambdaGradient[5]	0.526 s
	testEnergy[5]	0.196 s
	testGradient[6]	0.205 s
	testLambdaGradient[6]	0.471 s
	testEnergy[6]	0.128 s

MoveIntoUnitCellTest

	testMoveIntoUnitCell	0.186 s
	testMoveIntoUnitCellHelp	0.038 s

PhGradientTest

	testEndStateEnergyAndGradient[0]	1.893 s
	testEndStateEnergyAndGradient[1]	1.182 s

TimerTest

	testTimer	6.069 s
	testTimerHelp	0.044 s

VolumeTest

	testGaussVolEthylbenzene	0.116 s
	testConnollyVDWCrambin	0.363 s
	testGaussVolButane	0.110 s
	testConnollySEVHydrogenCrambin	0.769 s
	testConnollyMolecularHydrogenCrambin	0.555 s
	testConnollyMolecularEthylbenzene	0.102 s
	testConnollySEVHydrogenEthylbenzeneDerivatives	4.341 s
	testConnollyMolecularHydrogenEthylbenzene	0.104 s
	testGaussVolCrambin	0.310 s
	testConnollySEVCrambin	0.317 s
	testConnollyMolecularHydrogenButane	0.096 s
	testGaussVolHydrogenEthylbenzeneDerivatives	4.566 s
	testGaussVolCrambinDerivatives	2.273 s
	testConnollySEVHydrogenButane	0.104 s
	testConnollySEVHydrogenEthylbenzene	0.096 s
	testConnollySEVButane	0.086 s
	testConnollyMolecularCrambin	0.326 s
	testConnollySEVEthylbenzene	0.096 s
	testConnollyMolecularButane	0.091 s

SaveAsP1Test

	testSaveAsP1	2.654 s
	testSaveAsP1Help	0.037 s

SolvatorTest

	testSolvator[0]	0.041 s
	testSolvator[1]	0.716 s
	testSolvator[2]	0.571 s
	testSolvator[3]	0.489 s

SwitchFunctionTest

	testPowerInterpolation	0.077 s
	multSwitchTest	0.024 s
	trigTest	0.051 s

MSNodeTest

	MSNode_equals	0 s
	MSNode_constructor	0 s
	MSNode_destroy	0 s

EnergyTest

	testGradient[0]	0.033 s
	testLambdaGradient[0]	0.040 s
	testEnergy[0]	2.254 s
	testOpenMMEnergy[0]	0.039 s
	testGradient[1]	0.039 s
	testLambdaGradient[1]	0.040 s
	testEnergy[1]	0.038 s
	testOpenMMEnergy[1]	0.035 s
	testGradient[2]	0.033 s
	testLambdaGradient[2]	0.035 s
	testEnergy[2]	0.035 s
	testOpenMMEnergy[2]	0.034 s
	testGradient[3]	0.400 s
	testLambdaGradient[3]	0.572 s
	testEnergy[3]	0.121 s
	testOpenMMEnergy[3]	0.036 s
	testGradient[4]	0.042 s
	testLambdaGradient[4]	0.043 s
	testEnergy[4]	0.591 s
	testOpenMMEnergy[4]	0.040 s
	testGradient[5]	0.406 s
	testLambdaGradient[5]	1.178 s
	testEnergy[5]	0.150 s
	testOpenMMEnergy[5]	0.036 s
	testGradient[6]	0.312 s
	testLambdaGradient[6]	1.012 s
	testEnergy[6]	0.182 s
	testOpenMMEnergy[6]	0.034 s
	testGradient[7]	0.283 s
	testLambdaGradient[7]	0.707 s
	testEnergy[7]	0.181 s
	testOpenMMEnergy[7]	0.037 s
	testGradient[8]	0.045 s
	testLambdaGradient[8]	0.044 s
	testEnergy[8]	3.179 s
	testOpenMMEnergy[8]	0.036 s
	testGradient[9]	0.037 s
	testLambdaGradient[9]	0.041 s
	testEnergy[9]	2.676 s
	testOpenMMEnergy[9]	0.038 s
	testGradient[10]	0.307 s
	testLambdaGradient[10]	1.002 s
	testEnergy[10]	0.166 s
	testOpenMMEnergy[10]	0.035 s
	testGradient[11]	0.564 s
	testLambdaGradient[11]	1.425 s
	testEnergy[11]	0.244 s
	testOpenMMEnergy[11]	0.037 s
	testGradient[12]	0.381 s
	testLambdaGradient[12]	0.940 s
	testEnergy[12]	0.127 s
	testOpenMMEnergy[12]	0.035 s
	testGradient[13]	0.533 s
	testLambdaGradient[13]	0.933 s
	testEnergy[13]	0.156 s
	testOpenMMEnergy[13]	0.047 s
	testGradient[14]	0.441 s
	testLambdaGradient[14]	1.225 s
	testEnergy[14]	0.235 s
	testOpenMMEnergy[14]	0.040 s

SaveAsXYZTest

	testSaveAsXYZHelp	0.044 s
	testSaveAsXYZ	0.234 s

TorsionTest

	Torsion_constructor	0 s

ExportQETest

	testXYZtoQEHelp	0.047 s
	testXYZtoQE	0.126 s

LoopClosureTest

	loopTest[0]	0.688 s

PrepareSpaceGroupsTest

	testPrepareSpaceGroups	12.07 s
	testPrepareSpaceGroupsAChiral	8.323 s
	testPrepareSpaceGroupHelp	0.039 s
	testPrepareSpaceGroupsChiral	2.933 s

Frac2CartTest

	testFrac2CartHelp	0.045 s
	testFrac2Cart	0.136 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	0.177 s
	testImportCIFpdb	0.120 s
	testImportCIFWriteAsCIF	0.082 s
	testImportCIFzPrimeChallenge	0.138 s
	testImportCIFHelp	0.055 s
	testImportCIFNoHydrogen	0.078 s
	testImportCIF	0.078 s
	testImportCIFdisulfide	0.078 s
	testImportCIFMultipleMolecules	0.124 s

LambdaGradientTest

	testLambdaGradientSymOp	21.24 s
	testLambdaGradient	4.260 s
	testLambdaGradientHelp	0.066 s
	testLambdaGradientIntermolecularSoftcore	12.54 s

GKEnergyTest

	testGradient[0]	0.037 s
	testLambdaGradient[0]	0.035 s
	testEnergy[0]	1.377 s
	testOpenMMEnergy[0]	0.032 s
	testGradient[1]	0.032 s
	testLambdaGradient[1]	0.040 s
	testEnergy[1]	0.754 s
	testOpenMMEnergy[1]	0.037 s
	testGradient[2]	0.037 s
	testLambdaGradient[2]	0.046 s
	testEnergy[2]	0.921 s
	testOpenMMEnergy[2]	0.038 s
	testGradient[3]	0.047 s
	testLambdaGradient[3]	0.038 s
	testEnergy[3]	0.805 s
	testOpenMMEnergy[3]	0.040 s
	testGradient[4]	0.042 s
	testLambdaGradient[4]	0.038 s
	testEnergy[4]	0.869 s
	testOpenMMEnergy[4]	0.036 s
	testGradient[5]	0.036 s
	testLambdaGradient[5]	0.041 s
	testEnergy[5]	0.829 s
	testOpenMMEnergy[5]	0.040 s
	testGradient[6]	0.044 s
	testLambdaGradient[6]	0.037 s
	testEnergy[6]	0.747 s
	testOpenMMEnergy[6]	0.037 s
	testGradient[7]	0.044 s
	testLambdaGradient[7]	0.038 s
	testEnergy[7]	0.771 s
	testOpenMMEnergy[7]	0.040 s

NeckIntegralTest

	testSettingConstants	0.177 s

Cart2FracTest

	testCart2FractHelp	0.037 s
	testCart2Frac	0.104 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	0.197 s
	testBaseSingleSuperposeCrystalsHandedness	0.099 s
	testBaseAverageSuperposeCrystalsHydrogen	0.098 s
	testBaseSingleMTSuperposeCrystals	0.647 s
	testBaseSingleSuperposeCrystalsHydrogen	0.098 s
	testSuperposeCrystalsLongMolecule	0.168 s
	testBaseAverageSuperposeCrystalsAlchemicalAtoms	0.186 s
	testBaseSingleAUSuperposeCrystals	0.097 s
	testBaseSingleSuperposeCrystalsZPrime2	0.141 s
	testBaseAverageSuperposeCrystalsHandedness	0.092 s
	testBaseSingleSuperposeCrystalsSohnckeGroup	0.084 s
	testBaseAverageSuperposeCrystalsSohnckeGroup	0.074 s
	testBaseAverageSuperposeCrystals	0.119 s
	testBaseSingleSuperposeCrystalsSmallProtein	0.233 s
	testBaseAverageSuperposeCrystalsSmallProtein	0.217 s
	testBaseAverageSuperposeCrystalsZPrime2	0.130 s
	testBaseAverageSuperposeCrystalsPrintSym	0.122 s
	testSuperposeCrystalsHelp	0.043 s
	testBaseSingleSuperposeCrystals	0.116 s

DynamicsInitVelocitiesTest

	testDynamicsInitVelocities[0]	0.811 s

BARFilesTest

	testBARHelp	0.041 s

OSTGradientTest

	testOSTGradient[0]	1.462 s
	testMetaDynamicsGradient[0]	0.741 s
	testOSTBiasHelp[0]	0.044 s

MinimizeCrystalsTest

	testCrystalMinFractional	1.560 s
	testCrystalMinHelp	0.047 s
	testCrystalMinCoords	0.997 s
	testCrystalMinConvergenceCriteria	2.228 s
	testCrystalMinIterations	1.750 s

ClusteringTest

	testClusterHelp	0.042 s
	testBaseCluster	0.108 s

SimulatedAnnealingTest

	testSimulatedAnnealing[0]	6.324 s

DynamicsBeemanBerendsenTest

	testDynamicsBeemanBerendsen[0]	0.521 s

ThermodynamicsTest

	testThermodynamics[0]	0.076 s
	testThermodynamics[1]	0.039 s
	testThermodynamics[2]	0.037 s
	testThermodynamics[3]	0.041 s
	testThermodynamics[4]	0.033 s
	testThermodynamics[5]	0.034 s
	testThermodynamics[6]	0.033 s
	testThermodynamics[7]	0.037 s
	testThermodynamics[8]	0.280 s
	testThermodynamics[9]	0.034 s
	testThermodynamics[10]	0.037 s
	testThermodynamics[11]	0.030 s
	testThermodynamics[12]	0.188 s
	testThermodynamics[13]	0.037 s
	testThermodynamics[14]	0.034 s
	testThermodynamics[15]	0.037 s
	testThermodynamics[16]	0.080 s
	testThermodynamics[17]	0.035 s
	testThermodynamics[18]	0.031 s
	testThermodynamics[19]	0.034 s
	testThermodynamics[20]	0.038 s

ManyBodyTest

	testManyBodyBoxOptimization	12.45 s
	testManyBodyBoxRestart	6.797 s
	testManyBodyRestart	0.762 s
	testManyBodyTitration	9.870 s
	testManyBodyGlobal	27.72 s
	testManyBodyMonteCarlo	14.80 s
	testManyBodyHelp	0.060 s

DynamicsRESPANVETest

	testRESPANVE[0]	1.424 s

DynamicsNVTTest

	testDynamicsNVT[0]	16.36 s

MinimizeTest

	testMinimizeIterations	0.613 s
	testMinimizeConvergenceCriteria	0.452 s
	testMinimizeHelp	0.048 s

BARDualTopologyTest

	testBARHelp	0.035 s

DynamicsOpenMMRESPANVETest

	testDynamicsOpenMMRESPANVE[0]	0.210 s

BARSingleTopologyTest

	testBARHelp	0.044 s

DynamicsStochasticTest

	testDynamicsStochasticRandomSeed[0]	0.618 s
	testDynamicsStochasticRandomSeedFriction0[0]	0.025 s
	testDynamicsStochasticRandomSeedFriction01[0]	0.027 s
	testDynamicsStochasticRandomSeed[1]	0.030 s
	testDynamicsStochasticRandomSeedFriction0[1]	0.596 s
	testDynamicsStochasticRandomSeedFriction01[1]	0.026 s
	testDynamicsStochasticRandomSeed[2]	0.033 s
	testDynamicsStochasticRandomSeedFriction0[2]	0.034 s
	testDynamicsStochasticRandomSeedFriction01[2]	0.569 s

MBARFilesTest

	testMBARFiles	0.027 s

RotamerOptimizationTest

	testSelfEnergyElimination[0]	0.919 s
	testPairEnergyElimination[0]	1.070 s
	testSelfEnergyElimination[1]	0.908 s
	testPairEnergyElimination[1]	1.119 s
	testSelfEnergyElimination[2]	0.949 s
	testPairEnergyElimination[2]	0.856 s
	testSelfEnergyElimination[3]	1.252 s
	testPairEnergyElimination[3]	1.426 s
	testSelfEnergyElimination[4]	0.922 s
	testPairEnergyElimination[4]	0.980 s
	testSelfEnergyElimination[5]	0.863 s
	testPairEnergyElimination[5]	1.007 s
	testSelfEnergyElimination[6]	0.852 s
	testPairEnergyElimination[6]	0.859 s
	testSelfEnergyElimination[7]	1.328 s
	testPairEnergyElimination[7]	1.237 s

DynamicsNVETest

	testDynamicsNVE[0]	0.588 s
	testDynamicsHelp[0]	0.046 s

DynamicsOpenMMStochasticTest

	testDynamicsOpenMMStochastic[0]	0.024 s

CIFFilterTest

	testCIFFilter2DRM	0.353 s
	testCIFFilter3DYC	0.957 s

CrystalReciprocalSpaceTest

	test1NSFPermanent	2.832 s
	test1N7SPermanent	2.599 s

FormFactorTest

	testCarbonfrho	0.027 s
	testCarbonFF	0.032 s

XRayMinimizeTest

	testSplineFCTOESQ[0]	4.456 s
	testSplineFOTOESQ[0]	3.346 s
	testSplineF1F2[0]	3.324 s
	testSplineFOFC[0]	3.329 s
	testScaleBulk[0]	3.415 s
	testSigmaA[0]	4.159 s
	testCrystalStats[0]	3.022 s
	testSplineFCTOESQ[1]	0.018 s
	testSplineFOTOESQ[1]	0.021 s
	testSplineF1F2[1]	0.029 s
	testSplineFOFC[1]	0.035 s
	testScaleBulk[1]	0.033 s
	testSigmaA[1]	0.032 s
	testCrystalStats[1]	0.036 s

FiniteDifferenceTest

	testFiniteDifferences[0]	0.023 s

RealspaceManyBodyTest

	testManyBodyHelp	0.430 s

MTZFilterTest

	testMTZParams	1.089 s
	testMTZReflectionList	0.092 s
	testMTZReadFile	0.612 s
	testMTZHKL	0.591 s

XRayManyBodyTest

	testManyBodyHelp	0.059 s