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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


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 Errors Failures Skipped Success Rate Time
ffx.potential.nonbonded 1 0 0 0 100% 0.192
ffx.potential.utils 3 0 0 0 100% 0.116
ffx.xray.parsers 6 0 0 0 100% 3.537
ffx.numerics.spline 14 0 0 0 100% 0
ffx.numerics.integrate 7 0 0 0 100% 0.095
ffx.algorithms.groovy 81 0 0 0 100% 121.502
ffx.numerics.func1d 2 0 0 0 100% 0
ffx.numerics.multipole 60 0 0 0 100% 0.083
ffx.numerics.special 38 0 0 0 100% 0.004
ffx.xray 20 0 0 0 100% 30.775
ffx.realspace 1 0 0 0 100% 0.466
ffx.potential.parsers 1 0 0 0 100% 0.567
ffx.numerics.math 10 0 0 0 100% 0.01
ffx.numerics.fft 43 0 0 0 100% 0.393
ffx.crystal 13 0 0 0 100% 0.392
ffx.utilities 2 0 0 0 100% 0.03
ffx.potential.groovy 151 0 0 0 100% 212.574
ffx.algorithms.optimize 16 0 0 0 100% 18.667
ffx.potential.bonded 23 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 19 0 0 0 100% 2.774
DynamicsInitVelocitiesTest 1 0 0 0 100% 0.835
BARFilesTest 2 0 0 0 100% 0.063
MinimizeCrystalsTest 5 0 0 0 100% 7.16
ClusteringTest 2 0 0 0 100% 0.115
SimulatedAnnealingTest 1 0 0 0 100% 6
DynamicsBeemanBerendsenTest 1 0 0 0 100% 0.466
ThermodynamicsTest 21 0 0 0 100% 1.146
ManyBodyTest 7 0 0 0 100% 80.532
DynamicsRESPANVETest 1 0 0 0 100% 1.451
DynamicsNVTTest 1 0 0 0 100% 16.949
MinimizeTest 3 0 0 0 100% 1.176
BARDualTopologyTest 2 0 0 0 100% 0.069
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.214
BARSingleTopologyTest 2 0 0 0 100% 0.07
DynamicsStochasticTest 9 0 0 0 100% 1.679
DynamicsNVETest 2 0 0 0 100% 0.788
DynamicsOpenMMStochasticTest 1 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
QIMultipoleTensorTest 15 0 0 0 100% 0.013
GKTensorQITest 12 0 0 0 100% 0.003
GlobalMultipoleTensorTest 15 0 0 0 100% 0.065
MultipoleTensorTest 6 0 0 0 100% 0.001
GKTensorGlobalTest 12 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 5.363
FormFactorTest 2 0 0 0 100% 0
XRayMinimizeTest 14 0 0 0 100% 25.332
FiniteDifferenceTest 1 0 0 0 100% 0.016
XRayManyBodyTest 1 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.038
Complex3DParallelTest 8 0 0 0 100% 0.15
Complex3DTest 4 0 0 0 100% 0.044
Real3DParallelTest 8 0 0 0 100% 0.135
ComplexTest 16 0 0 0 100% 0.026
RealTest 3 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.229
BiotypeTest 2 0 0 0 100% 0.223
OPLSEnergyTest 15 0 0 0 100% 4.436
XYZtoQETest 2 0 0 0 100% 0.175
MoveIntoUnitCellTest 2 0 0 0 100% 0.242
PhGradientTest 2 0 0 0 100% 3.083
TimerTest 2 0 0 0 100% 6.499
VolumeTest 19 0 0 0 100% 16.197
SaveAsP1Test 2 0 0 0 100% 2.813
SolvatorTest 4 0 0 0 100% 1.738
EnergyTest 76 0 0 0 100% 103.049
SaveAsXYZTest 2 0 0 0 100% 0.355
PrepareSpaceGroupsTest 4 0 0 0 100% 29.507
Frac2CartTest 2 0 0 0 100% 0.171
ImportCIFTest 9 0 0 0 100% 0.82
LambdaGradientTest 4 0 0 0 100% 42.868
Cart2FracTest 2 0 0 0 100% 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 Errors Failures Skipped Success Rate Time
AngleTest 2 0 0 0 100% 0
MSNodeTest 3 0 0 0 100% 0
TorsionTest 2 0 0 0 100% 0
LoopClosureTest 1 0 0 0 100% 0.75
BondTest 6 0 0 0 100% 0
AtomTest 9 0 0 0 100% 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