Force Field X – Surefire Report

Surefire Report

Summary

Tests	Errors	Failures	Skipped	Success Rate	Time
492	0	0	0	100%	390.153

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%	0.192
ffx.potential.utils	3	100%	0.116
ffx.xray.parsers	6	100%	3.537
ffx.numerics.spline	14	100%	0
ffx.numerics.integrate	7	100%	0.095
ffx.algorithms.groovy	81	100%	121.502
ffx.numerics.func1d	2	100%	0
ffx.numerics.multipole	60	100%	0.083
ffx.numerics.special	38	100%	0.004
ffx.xray	20	100%	30.775
ffx.realspace	1	100%	0.466
ffx.potential.parsers	1	100%	0.567
ffx.numerics.math	10	100%	0.01
ffx.numerics.fft	43	100%	0.393
ffx.crystal	13	100%	0.392
ffx.utilities	2	100%	0.03
ffx.potential.groovy	151	100%	212.574
ffx.algorithms.optimize	16	100%	18.667
ffx.potential.bonded	23	100%	0.75

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%	0.192

ffx.potential.utils

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SwitchFunctionTest	3	0	0	0	100%	0.116

ffx.xray.parsers

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	CIFFilterTest	2	0	0	0	100%	1.343
	MTZFilterTest	4	0	0	0	100%	2.194

ffx.numerics.spline

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

ffx.numerics.integrate

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Integrate1DTest	6	0	0	0	100%	0.095
	IntegrationTest	1	0	0	0	100%	0

ffx.algorithms.groovy

Class	Tests	Success Rate	Time
SuperposeCrystalsTest	19	100%	2.774
DynamicsInitVelocitiesTest	1	100%	0.835
BARFilesTest	2	100%	0.063
MinimizeCrystalsTest	5	100%	7.16
ClusteringTest	2	100%	0.115
SimulatedAnnealingTest	1	100%	6
DynamicsBeemanBerendsenTest	1	100%	0.466
ThermodynamicsTest	21	100%	1.146
ManyBodyTest	7	100%	80.532
DynamicsRESPANVETest	1	100%	1.451
DynamicsNVTTest	1	100%	16.949
MinimizeTest	3	100%	1.176
BARDualTopologyTest	2	100%	0.069
DynamicsOpenMMRESPANVETest	1	100%	0.214
BARSingleTopologyTest	2	100%	0.07
DynamicsStochasticTest	9	100%	1.679
DynamicsNVETest	2	100%	0.788
DynamicsOpenMMStochasticTest	1	100%	0.015

ffx.numerics.func1d

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

ffx.numerics.multipole

Class	Tests	Success Rate	Time
QIMultipoleTensorTest	15	100%	0.013
GKTensorQITest	12	100%	0.003
GlobalMultipoleTensorTest	15	100%	0.065
MultipoleTensorTest	6	100%	0.001
GKTensorGlobalTest	12	100%	0.001

ffx.numerics.special

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ErfTest	12	0	0	0	100%	0.001
	ModifiedBesselTest	26	0	0	0	100%	0.003

ffx.xray

Class	Tests	Success Rate	Time
CrystalReciprocalSpaceTest	2	100%	5.363
FormFactorTest	2	100%	0
XRayMinimizeTest	14	100%	25.332
FiniteDifferenceTest	1	100%	0.016
XRayManyBodyTest	1	100%	0.064

ffx.realspace

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RealspaceManyBodyTest	1	0	0	0	100%	0.466

ffx.potential.parsers

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ForceFieldFilterTest	1	0	0	0	100%	0.567

ffx.numerics.math

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	SquareRootTest	10	0	0	0	100%	0.01

ffx.numerics.fft

Class	Tests	Success Rate	Time
Real3DTest	4	100%	0.038
Complex3DParallelTest	8	100%	0.15
Complex3DTest	4	100%	0.044
Real3DParallelTest	8	100%	0.135
ComplexTest	16	100%	0.026
RealTest	3	100%	0

ffx.crystal

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	ReflectionListTest	6	0	0	0	100%	0.377
	CrystalVolumeDerivativeTest	7	0	0	0	100%	0.015

ffx.utilities

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	Hybrid36Test	2	0	0	0	100%	0.03

ffx.potential.groovy

Class	Tests	Success Rate	Time
SaveAsPDBTest	2	100%	0.229
BiotypeTest	2	100%	0.223
OPLSEnergyTest	15	100%	4.436
XYZtoQETest	2	100%	0.175
MoveIntoUnitCellTest	2	100%	0.242
PhGradientTest	2	100%	3.083
TimerTest	2	100%	6.499
VolumeTest	19	100%	16.197
SaveAsP1Test	2	100%	2.813
SolvatorTest	4	100%	1.738
EnergyTest	76	100%	103.049
SaveAsXYZTest	2	100%	0.355
PrepareSpaceGroupsTest	4	100%	29.507
Frac2CartTest	2	100%	0.171
ImportCIFTest	9	100%	0.82
LambdaGradientTest	4	100%	42.868
Cart2FracTest	2	100%	0.169

ffx.algorithms.optimize

	Class	Tests	Errors	Failures	Skipped	Success Rate	Time
	RotamerOptimizationTest	16	0	0	0	100%	18.667

ffx.potential.bonded

Class	Tests	Success Rate	Time
AngleTest	2	100%	0
MSNodeTest	3	100%	0
TorsionTest	2	100%	0
LoopClosureTest	1	100%	0.75
BondTest	6	100%	0
AtomTest	9	100%	0

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

	testDecode	0.001
	testEncode	0.015

ErfTest

	testErf[0]	0
	testErfc[0]	0
	testErf[1]	0
	testErfc[1]	0
	testErf[2]	0
	testErfc[2]	0
	testErf[3]	0
	testErfc[3]	0
	testErf[4]	0
	testErfc[4]	0
	testErf[5]	0
	testErfc[5]	0

Real3DTest

	testConvolution[0]	0.009
	testFft[0]	0.008
	testConvolution[1]	0.01
	testFft[1]	0.01

Complex3DParallelTest

	testConvolution[0]	0.025
	testFft[0]	0.031
	testConvolution[1]	0.024
	testFft[1]	0.015
	testConvolution[2]	0.013
	testFft[2]	0.015
	testConvolution[3]	0.015
	testFft[3]	0.011

Complex3DTest

	testConvolution[0]	0.016
	testFft[0]	0.01
	testConvolution[1]	0.013
	testFft[1]	0.004

QIMultipoleTensorTest

	multipoleTensorTest[0]	0
	codeGenerationTest[0]	0.004
	finiteDifferenceTest[0]	0.004
	polarizationEnergyAndGradTest[0]	0.001
	permanentMultipoleEnergyAndGradTest[0]	0
	multipoleTensorTest[1]	0
	codeGenerationTest[1]	0.001
	finiteDifferenceTest[1]	0
	polarizationEnergyAndGradTest[1]	0
	permanentMultipoleEnergyAndGradTest[1]	0
	multipoleTensorTest[2]	0.001
	codeGenerationTest[2]	0
	finiteDifferenceTest[2]	0
	polarizationEnergyAndGradTest[2]	0
	permanentMultipoleEnergyAndGradTest[2]	0

Real3DParallelTest

	testConvolution[0]	0.023
	testFft[0]	0.021
	testConvolution[1]	0.018
	testFft[1]	0.014
	testConvolution[2]	0.012
	testFft[2]	0.013
	testConvolution[3]	0.017
	testFft[3]	0.015

QuasiLinearSwitchTest

	testPoints[0]	0
	testPoints[1]	0

GKTensorQITest

	polarizationEnergyDirectTest	0
	quadrupoleTensorTest	0
	permanentEnergyAndGradientTest	0
	chargeFiniteDifferenceTest	0
	dipoleFiniteDifferenceTest	0
	dipoleTensorTest	0
	chargeTensorTest	0.001
	polarizationEnergyAndGradientDirectTest	0
	permanentEnergyTest	0
	tensorAuxiliaryTest	0
	polarizationEnergyTest	0
	polarizationEnergyAndGradientTest	0

GlobalMultipoleTensorTest

	multipoleTensorTest[0]	0.012
	finiteDifferenceTest[0]	0.006
	codingGenerationTest[0]	0.036
	polarizationEnergyAndGradTest[0]	0
	permanentMultipoleEnergyAndGradTest[0]	0
	multipoleTensorTest[1]	0.003
	finiteDifferenceTest[1]	0.001
	codingGenerationTest[1]	0
	polarizationEnergyAndGradTest[1]	0.001
	permanentMultipoleEnergyAndGradTest[1]	0
	multipoleTensorTest[2]	0
	finiteDifferenceTest[2]	0
	codingGenerationTest[2]	0.001
	polarizationEnergyAndGradTest[2]	0
	permanentMultipoleEnergyAndGradTest[2]	0

SquareRootTest

	testInverseSqrt[0]	0
	testSqrt[0]	0.002
	testInverseSqrt[1]	0.001
	testSqrt[1]	0.001
	testInverseSqrt[2]	0.001
	testSqrt[2]	0.001
	testInverseSqrt[3]	0
	testSqrt[3]	0.002
	testInverseSqrt[4]	0
	testSqrt[4]	0.001

MultipoleTensorTest

	tensorCountTest[0]	0
	tensorIndexTest[0]	0
	tensorCountTest[1]	0
	tensorIndexTest[1]	0
	tensorCountTest[2]	0
	tensorIndexTest[2]	0

ComplexTest

	testFft[0]	0.007
	testPreferredDimension[0]	0
	testFft[1]	0.009
	testPreferredDimension[1]	0
	testFft[2]	0.004
	testPreferredDimension[2]	0
	testFft[3]	0.001
	testPreferredDimension[3]	0
	testFft[4]	0.001
	testPreferredDimension[4]	0
	testFft[5]	0.001
	testPreferredDimension[5]	0
	testFft[6]	0
	testPreferredDimension[6]	0
	testFft[7]	0.001
	testPreferredDimension[7]	0

GKTensorGlobalTest

	polarizationEnergyDirectTest	0
	quadrupoleTensorTest	0
	permanentEnergyAndGradientTest	0
	chargeFiniteDifferenceTest	0
	dipoleFiniteDifferenceTest	0
	dipoleTensorTest	0
	chargeTensorTest	0
	polarizationEnergyAndGradientDirectTest	0
	permanentEnergyTest	0
	tensorAuxiliaryTest	0
	polarizationEnergyTest	0
	polarizationEnergyAndGradientTest	0

Integrate1DTest

	castToDoubleSetTest	0.014
	testSinCosine	0.049
	parallelTest	0.016
	polynomialTest	0.005
	testByBinIntegral	0.007
	polynomialGrinderTest	0.003

ModifiedBesselTest

	testFirstOrderModifiedBessel[0]	0
	testZeroOrderModifiedBessel[0]	0
	testFirstOrderModifiedBessel[1]	0
	testZeroOrderModifiedBessel[1]	0
	testFirstOrderModifiedBessel[2]	0
	testZeroOrderModifiedBessel[2]	0
	testFirstOrderModifiedBessel[3]	0
	testZeroOrderModifiedBessel[3]	0
	testFirstOrderModifiedBessel[4]	0
	testZeroOrderModifiedBessel[4]	0
	testFirstOrderModifiedBessel[5]	0
	testZeroOrderModifiedBessel[5]	0
	testFirstOrderModifiedBessel[6]	0
	testZeroOrderModifiedBessel[6]	0
	testFirstOrderModifiedBessel[7]	0
	testZeroOrderModifiedBessel[7]	0
	testFirstOrderModifiedBessel[8]	0
	testZeroOrderModifiedBessel[8]	0
	testFirstOrderModifiedBessel[9]	0
	testZeroOrderModifiedBessel[9]	0
	testFirstOrderModifiedBessel[10]	0
	testZeroOrderModifiedBessel[10]	0
	testFirstOrderModifiedBessel[11]	0
	testZeroOrderModifiedBessel[11]	0
	testFirstOrderModifiedBessel[12]	0
	testZeroOrderModifiedBessel[12]	0

IntegrationTest

	integrationTest	0

UniformBSplineTest

	testBSpline[0]	0
	testBSplineDerivatives[0]	0
	testBSpline[1]	0
	testBSplineDerivatives[1]	0
	testBSpline[2]	0
	testBSplineDerivatives[2]	0
	testBSpline[3]	0
	testBSplineDerivatives[3]	0
	testBSpline[4]	0
	testBSplineDerivatives[4]	0
	testBSpline[5]	0
	testBSplineDerivatives[5]	0
	testBSpline[6]	0
	testBSplineDerivatives[6]	0

RealTest

	testFft[0]	0
	testFft[1]	0
	testFft[2]	0

ReflectionListTest

	testreflections[0]	0.221
	testsize[0]	0.102
	testreflections[1]	0.011
	testsize[1]	0.012
	testreflections[2]	0.012
	testsize[2]	0.01

CrystalVolumeDerivativeTest

	finiteDifferenceTest[0]	0
	finiteDifferenceTest[1]	0.003
	finiteDifferenceTest[2]	0.002
	finiteDifferenceTest[3]	0.001
	finiteDifferenceTest[4]	0.003
	finiteDifferenceTest[5]	0.002
	finiteDifferenceTest[6]	0.001

SaveAsPDBTest

	testSaveAsPDBHelp	0.029
	testSaveAsPDB	0.198

AngleTest

	Angle_getCommonBond	0
	Angle_getOtherBond	0

ForceFieldFilterTest

	testParse	0.562

BiotypeTest

	testBiotype	0.188
	testBiotypeHelp	0.034

OPLSEnergyTest

	testGradient[0]	0.234
	testLambdaGradient[0]	0.583
	testEnergy[0]	0.155
	testGradient[1]	0.203
	testLambdaGradient[1]	0.539
	testEnergy[1]	0.167
	testGradient[2]	0.133
	testLambdaGradient[2]	0.394
	testEnergy[2]	0.102
	testGradient[3]	0.272
	testLambdaGradient[3]	0.653
	testEnergy[3]	0.151
	testGradient[4]	0.18
	testLambdaGradient[4]	0.525
	testEnergy[4]	0.144

XYZtoQETest

	testXYZtoQEHelp	0.03
	testXYZtoQE	0.143

MoveIntoUnitCellTest

	testMoveIntoUnitCell	0.211
	testMoveIntoUnitCellHelp	0.03

PhGradientTest

	testEndStateEnergyAndGradient[0]	1.749
	testEndStateEnergyAndGradient[1]	1.332

TimerTest

	testTimer	6.465
	testTimerHelp	0.033

VolumeTest

	testGaussVolEthylbenzene	0.133
	testConnollyVDWCrambin	0.42
	testGaussVolButane	0.132
	testConnollySEVHydrogenCrambin	0.935
	testConnollyMolecularHydrogenCrambin	0.625
	testConnollyMolecularEthylbenzene	0.11
	testConnollySEVHydrogenEthylbenzeneDerivatives	4.653
	testConnollyMolecularHydrogenEthylbenzene	0.092
	testGaussVolCrambin	0.363
	testConnollySEVCrambin	0.337
	testConnollyMolecularHydrogenButane	0.108
	testGaussVolHydrogenEthylbenzeneDerivatives	5.193
	testGaussVolCrambinDerivatives	2.275
	testConnollySEVHydrogenButane	0.089
	testConnollySEVHydrogenEthylbenzene	0.094
	testConnollySEVButane	0.09
	testConnollyMolecularCrambin	0.345
	testConnollySEVEthylbenzene	0.107
	testConnollyMolecularButane	0.095

SaveAsP1Test

	testSaveAsP1	2.781
	testSaveAsP1Help	0.03

SolvatorTest

	testSolvator[0]	0.032
	testSolvator[1]	0.68
	testSolvator[2]	0.572
	testSolvator[3]	0.451

SwitchFunctionTest

	testPowerInterpolation	0.056
	multSwitchTest	0.009
	trigTest	0.049

MSNodeTest

	MSNode_equals	0
	MSNode_constructor	0
	MSNode_destroy	0

EnergyTest

	testGradient[0]	0.025
	testLambdaGradient[0]	0.032
	testEnergy[0]	2.301
	testOpenMMEnergy[0]	0.032
	testGradient[1]	0.038
	testLambdaGradient[1]	0.038
	testEnergy[1]	0.036
	testOpenMMEnergy[1]	0.036
	testGradient[2]	0.035
	testLambdaGradient[2]	0.04
	testEnergy[2]	0.041
	testOpenMMEnergy[2]	0.048
	testGradient[3]	0.369
	testLambdaGradient[3]	0.79
	testEnergy[3]	0.138
	testOpenMMEnergy[3]	0.041
	testGradient[4]	3.171
	testLambdaGradient[4]	11.884
	testEnergy[4]	0.625
	testOpenMMEnergy[4]	0.038
	testGradient[5]	0.454
	testLambdaGradient[5]	1.316
	testEnergy[5]	0.138
	testOpenMMEnergy[5]	0.035
	testGradient[6]	0.33
	testLambdaGradient[6]	0.932
	testEnergy[6]	0.149
	testOpenMMEnergy[6]	0.04
	testGradient[7]	0.467
	testLambdaGradient[7]	1.173
	testEnergy[7]	0.19
	testOpenMMEnergy[7]	0.04
	testGradient[8]	0.431
	testLambdaGradient[8]	1.101
	testEnergy[8]	0.221
	testOpenMMEnergy[8]	0.037
	testGradient[9]	0.321
	testLambdaGradient[9]	0.979
	testEnergy[9]	0.182
	testOpenMMEnergy[9]	0.042
	testGradient[10]	0.043
	testLambdaGradient[10]	0.047
	testEnergy[10]	3.21
	testOpenMMEnergy[10]	0.041
	testGradient[11]	0.038
	testLambdaGradient[11]	0.038
	testEnergy[11]	2.768
	testOpenMMEnergy[11]	0.05
	testGradient[12]	0.429
	testLambdaGradient[12]	1.278
	testEnergy[12]	0.211
	testOpenMMEnergy[12]	0.038
	testGradient[13]	0.615
	testLambdaGradient[13]	1.736
	testEnergy[13]	0.239
	testOpenMMEnergy[13]	0.039
	testGradient[14]	0.403
	testLambdaGradient[14]	0.958
	testEnergy[14]	0.123
	testOpenMMEnergy[14]	0.038
	testGradient[15]	0.434
	testLambdaGradient[15]	1.204
	testEnergy[15]	0.177
	testOpenMMEnergy[15]	0.037
	testGradient[16]	0.434
	testLambdaGradient[16]	1.193
	testEnergy[16]	0.247
	testOpenMMEnergy[16]	0.046
	testGradient[17]	2.386
	testLambdaGradient[17]	27.985
	testEnergy[17]	0.59
	testOpenMMEnergy[17]	0.04
	testGradient[18]	4.379
	testLambdaGradient[18]	22.339
	testEnergy[18]	0.834
	testOpenMMEnergy[18]	0.042

SaveAsXYZTest

	testSaveAsXYZHelp	0.039
	testSaveAsXYZ	0.314

TorsionTest

	Torsion_constructor2	0
	Torsion_constructor	0

LoopClosureTest

	loopTest[0]	0.749

PrepareSpaceGroupsTest

	testPrepareSpaceGroups	14.86
	testPrepareSpaceGroupsAChiral	10.773
	testPrepareSpaceGroupHelp	0.039
	testPrepareSpaceGroupsChiral	3.832

Frac2CartTest

	testFrac2CartHelp	0.033
	testFrac2Cart	0.137

BondTest

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

ImportCIFTest

	testImportCIFarc	0.153
	testImportCIFpdb	0.144
	testImportCIFWriteAsCIF	0.061
	testImportCIFzPrimeChallenge	0.121
	testImportCIFHelp	0.034
	testImportCIFNoHydrogen	0.048
	testImportCIF	0.077
	testImportCIFdisulfide	0.067
	testImportCIFMultipleMolecules	0.114

LambdaGradientTest

	testLambdaGradientSymOp	25.965
	testLambdaGradient	5.277
	testLambdaGradientHelp	0.053
	testLambdaGradientIntermolecularSoftcore	11.572

NeckIntegralTest

	testSettingConstants	0.19

Cart2FracTest

	testCart2FractHelp	0.039
	testCart2Frac	0.129

AtomTest

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

SuperposeCrystalsTest

	testBaseSingleMTSuperposeCrystals2	0.207
	testBaseSingleSuperposeCrystalsHandedness	0.114
	testBaseAverageSuperposeCrystalsHydrogen	0.099
	testBaseSingleMTSuperposeCrystals	0.518
	testBaseSingleSuperposeCrystalsHydrogen	0.122
	testSuperposeCrystalsLongMolecule	0.136
	testBaseAverageSuperposeCrystalsAlchemicalAtoms	0.178
	testBaseSingleAUSuperposeCrystals	0.098
	testBaseSingleSuperposeCrystalsZPrime2	0.142
	testBaseAverageSuperposeCrystalsHandedness	0.079
	testBaseSingleSuperposeCrystalsSohnckeGroup	0.083
	testBaseAverageSuperposeCrystalsSohnckeGroup	0.075
	testBaseAverageSuperposeCrystals	0.114
	testBaseSingleSuperposeCrystalsSmallProtein	0.192
	testBaseAverageSuperposeCrystalsSmallProtein	0.188
	testBaseAverageSuperposeCrystalsZPrime2	0.132
	testBaseAverageSuperposeCrystalsPrintSym	0.144
	testSuperposeCrystalsHelp	0.043
	testBaseSingleSuperposeCrystals	0.109

DynamicsInitVelocitiesTest

	testDynamicsInitVelocities[0]	0.834

BARFilesTest

	testBARHelp	0.031
	testBARFiles	0.03

MinimizeCrystalsTest

	testCrystalMinFractional	1.797
	testCrystalMinHelp	0.044
	testCrystalMinCoords	1.038
	testCrystalMinConvergenceCriteria	2.347
	testCrystalMinIterations	1.932

ClusteringTest

	testClusterHelp	0.027
	testBaseCluster	0.087

SimulatedAnnealingTest

	testSimulatedAnnealing[0]	5.997

DynamicsBeemanBerendsenTest

	testDynamicsBeemanBerendsen[0]	0.465

ThermodynamicsTest

	testThermodynamics[0]	0.055
	testThermodynamics[1]	0.028
	testThermodynamics[2]	0.032
	testThermodynamics[3]	0.03
	testThermodynamics[4]	0.03
	testThermodynamics[5]	0.024
	testThermodynamics[6]	0.026
	testThermodynamics[7]	0.031
	testThermodynamics[8]	0.292
	testThermodynamics[9]	0.03
	testThermodynamics[10]	0.03
	testThermodynamics[11]	0.03
	testThermodynamics[12]	0.223
	testThermodynamics[13]	0.029
	testThermodynamics[14]	0.028
	testThermodynamics[15]	0.029
	testThermodynamics[16]	0.069
	testThermodynamics[17]	0.032
	testThermodynamics[18]	0.03
	testThermodynamics[19]	0.033
	testThermodynamics[20]	0.034

ManyBodyTest

	testManyBodyBoxOptimization	13.94
	testManyBodyBoxRestart	7.203
	testManyBodyRestart	0.832
	testManyBodyTitration	9.43
	testManyBodyGlobal	31.851
	testManyBodyMonteCarlo	17.222
	testManyBodyHelp	0.052

DynamicsRESPANVETest

	testRESPANVE[0]	1.449

DynamicsNVTTest

	testDynamicsNVT[0]	16.946

MinimizeTest

	testMinimizeIterations	0.531
	testMinimizeConvergenceCriteria	0.607
	testMinimizeHelp	0.037

BARDualTopologyTest

	testBARHelp	0.04
	testBAR	0.028

DynamicsOpenMMRESPANVETest

	testDynamicsOpenMMRESPANVE[0]	0.207

BARSingleTopologyTest

	testBARHelp	0.045
	testBAR	0.021

DynamicsStochasticTest

	testDynamicsStochasticRandomSeed[0]	0.547
	testDynamicsStochasticRandomSeedFriction0[0]	0.02
	testDynamicsStochasticRandomSeedFriction01[0]	0.021
	testDynamicsStochasticRandomSeed[1]	0.019
	testDynamicsStochasticRandomSeedFriction0[1]	0.551
	testDynamicsStochasticRandomSeedFriction01[1]	0.02
	testDynamicsStochasticRandomSeed[2]	0.022
	testDynamicsStochasticRandomSeedFriction0[2]	0.029
	testDynamicsStochasticRandomSeedFriction01[2]	0.448

RotamerOptimizationTest

	testSelfEnergyElimination[0]	1.118
	testPairEnergyElimination[0]	1.404
	testSelfEnergyElimination[1]	1.218
	testPairEnergyElimination[1]	1.06
	testSelfEnergyElimination[2]	0.973
	testPairEnergyElimination[2]	1.09
	testSelfEnergyElimination[3]	1.346
	testPairEnergyElimination[3]	1.394
	testSelfEnergyElimination[4]	1.112
	testPairEnergyElimination[4]	1.13
	testSelfEnergyElimination[5]	0.986
	testPairEnergyElimination[5]	0.935
	testSelfEnergyElimination[6]	1.102
	testPairEnergyElimination[6]	1.117
	testSelfEnergyElimination[7]	1.373
	testPairEnergyElimination[7]	1.308

DynamicsNVETest

	testDynamicsNVE[0]	0.747
	testDynamicsHelp[0]	0.041

DynamicsOpenMMStochasticTest

	testDynamicsOpenMMStochastic[0]	0.014

CIFFilterTest

	testCIFFilter2DRM	0.334
	testCIFFilter3DYC	1.007

CrystalReciprocalSpaceTest

	test1NSFPermanent	2.88
	test1N7SPermanent	2.477

FormFactorTest

	testCarbonfrho	0
	testCarbonFF	0

XRayMinimizeTest

	testSplineFCTOESQ[0]	4.57
	testSplineFOTOESQ[0]	3.425
	testSplineF1F2[0]	3.325
	testSplineFOFC[0]	3.299
	testScaleBulk[0]	3.303
	testSigmaA[0]	4.002
	testCrystalStats[0]	3.207
	testSplineFCTOESQ[1]	0.018
	testSplineFOTOESQ[1]	0.021
	testSplineF1F2[1]	0.029
	testSplineFOFC[1]	0.032
	testScaleBulk[1]	0.033
	testSigmaA[1]	0.033
	testCrystalStats[1]	0.033

FiniteDifferenceTest

	testFiniteDifferences[0]	0.014

RealspaceManyBodyTest

	testManyBodyHelp	0.462

MTZFilterTest

	testMTZParams	0.954
	testMTZReflectionList	0.108
	testMTZReadFile	0.583
	testMTZHKL	0.547

XRayManyBodyTest

	testManyBodyHelp	0.063