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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


Tests Errors Failures Skipped Success Rate Time
518 0 0 0 100% 5301 s

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% 0.969 s
ffx.potential.utils 3 0 0 0 100% 0.536 s
ffx.xray.parsers 6 0 0 0 100% 4.841 s
ffx.numerics.estimator 1 0 0 0 100% 0.665 s
ffx.numerics.spline 14 0 0 0 100% 0.146 s
ffx.numerics.integrate 7 0 0 0 100% 0.210 s
ffx.algorithms.groovy 85 0 0 0 100% 2202 s
ffx.numerics.func1d 2 0 0 0 100% 0.025 s
ffx.numerics.multipole 60 0 0 0 100% 0.758 s
ffx.numerics.special 38 0 0 0 100% 0.446 s
ffx.xray 20 0 0 0 100% 171.6 s
ffx.realspace 1 0 0 0 100% 0.975 s
ffx.potential.parsers 1 0 0 0 100% 3.568 s
ffx.numerics.math 10 0 0 0 100% 0.132 s
ffx.numerics.fft 43 0 0 0 100% 0.888 s
ffx.crystal 13 0 0 0 100% 0.976 s
ffx.utilities 2 0 0 0 100% 0.052 s
ffx.potential.groovy 173 0 0 0 100% 2825 s
ffx.algorithms.optimize 16 0 0 0 100% 86.24 s
ffx.potential.bonded 22 0 0 0 100% 1.024 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% 0.969 s

ffx.potential.utils

- Class Tests Errors Failures Skipped Success Rate Time
SwitchFunctionTest 3 0 0 0 100% 0.536 s

ffx.xray.parsers

- Class Tests Errors Failures Skipped Success Rate Time
CIFFilterTest 2 0 0 0 100% 1.712 s
MTZFilterTest 4 0 0 0 100% 3.129 s

ffx.numerics.estimator

- Class Tests Errors Failures Skipped Success Rate Time
MBARHarmonicOscillatorsTest 1 0 0 0 100% 0.665 s

ffx.numerics.spline

- Class Tests Errors Failures Skipped Success Rate Time
UniformBSplineTest 14 0 0 0 100% 0.146 s

ffx.numerics.integrate

- Class Tests Errors Failures Skipped Success Rate Time
Integrate1DTest 6 0 0 0 100% 0.192 s
IntegrationTest 1 0 0 0 100% 0.018 s

ffx.algorithms.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 19 0 0 0 100% 3.927 s
DynamicsInitVelocitiesTest 1 0 0 0 100% 17.94 s
BARFilesTest 2 0 0 0 100% 0.090 s
OSTGradientTest 3 0 0 0 100% 22.87 s
MinimizeCrystalsTest 5 0 0 0 100% 55.12 s
ClusteringTest 2 0 0 0 100% 0.370 s
SimulatedAnnealingTest 1 0 0 0 100% 149.3 s
DynamicsBeemanBerendsenTest 1 0 0 0 100% 10.07 s
ThermodynamicsTest 21 0 0 0 100% 4.093 s
ManyBodyTest 7 0 0 0 100% 1693 s
DynamicsRESPANVETest 1 0 0 0 100% 16.63 s
DynamicsNVTTest 1 0 0 0 100% 187.1 s
MinimizeTest 3 0 0 0 100% 7.037 s
BARDualTopologyTest 2 0 0 0 100% 0.082 s
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.513 s
BARSingleTopologyTest 2 0 0 0 100% 0.098 s
DynamicsStochasticTest 9 0 0 0 100% 28.47 s
MBARFilesTest 1 0 0 0 100% 0.031 s
DynamicsNVETest 2 0 0 0 100% 5.715 s
DynamicsOpenMMStochasticTest 1 0 0 0 100% 0.032 s

ffx.numerics.func1d

- Class Tests Errors Failures Skipped Success Rate Time
QuasiLinearSwitchTest 2 0 0 0 100% 0.025 s

ffx.numerics.multipole

- Class Tests Errors Failures Skipped Success Rate Time
QIMultipoleTensorTest 15 0 0 0 100% 0.165 s
GKTensorQITest 12 0 0 0 100% 0.123 s
GlobalMultipoleTensorTest 15 0 0 0 100% 0.283 s
MultipoleTensorTest 6 0 0 0 100% 0.062 s
GKTensorGlobalTest 12 0 0 0 100% 0.125 s

ffx.numerics.special

- Class Tests Errors Failures Skipped Success Rate Time
ErfTest 12 0 0 0 100% 0.141 s
ModifiedBesselTest 26 0 0 0 100% 0.305 s

ffx.xray

- Class Tests Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 17.45 s
FormFactorTest 2 0 0 0 100% 0.046 s
XRayMinimizeTest 14 0 0 0 100% 153.9 s
FiniteDifferenceTest 1 0 0 0 100% 0.027 s
XRayManyBodyTest 1 0 0 0 100% 0.111 s

ffx.realspace

- Class Tests Errors Failures Skipped Success Rate Time
RealspaceManyBodyTest 1 0 0 0 100% 0.975 s

ffx.potential.parsers

- Class Tests Errors Failures Skipped Success Rate Time
ForceFieldFilterTest 1 0 0 0 100% 3.568 s

ffx.numerics.math

- Class Tests Errors Failures Skipped Success Rate Time
SquareRootTest 10 0 0 0 100% 0.132 s

ffx.numerics.fft

- Class Tests Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.118 s
Complex3DParallelTest 8 0 0 0 100% 0.197 s
Complex3DTest 4 0 0 0 100% 0.111 s
Real3DParallelTest 8 0 0 0 100% 0.189 s
ComplexTest 16 0 0 0 100% 0.243 s
RealTest 3 0 0 0 100% 0.030 s

ffx.crystal

- Class Tests Errors Failures Skipped Success Rate Time
ReflectionListTest 6 0 0 0 100% 0.888 s
CrystalVolumeDerivativeTest 7 0 0 0 100% 0.088 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 Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.587 s
BiotypeTest 2 0 0 0 100% 0.303 s
OPLSAAEnergyTest 21 0 0 0 100% 61.60 s
MoveIntoUnitCellTest 2 0 0 0 100% 0.647 s
PhGradientTest 2 0 0 0 100% 41.73 s
TimerTest 2 0 0 0 100% 26.56 s
VolumeTest 19 0 0 0 100% 352.1 s
SaveAsP1Test 2 0 0 0 100% 10.03 s
SolvatorTest 4 0 0 0 100% 4.634 s
EnergyTest 60 0 0 0 100% 434.4 s
SaveAsXYZTest 2 0 0 0 100% 0.663 s
ExportQETest 2 0 0 0 100% 0.325 s
PrepareSpaceGroupsTest 4 0 0 0 100% 71.14 s
Frac2CartTest 2 0 0 0 100% 0.339 s
ImportCIFTest 9 0 0 0 100% 1.736 s
LambdaGradientTest 4 0 0 0 100% 1750 s
GKEnergyTest 32 0 0 0 100% 67.85 s
Cart2FracTest 2 0 0 0 100% 0.366 s

ffx.algorithms.optimize

- Class Tests Errors Failures Skipped Success Rate Time
RotamerOptimizationTest 16 0 0 0 100% 86.24 s

ffx.potential.bonded

- Class Tests Errors Failures Skipped Success Rate Time
AngleTest 2 0 0 0 100% 0.003 s
MSNodeTest 3 0 0 0 100% 0.002 s
TorsionTest 1 0 0 0 100% 0 s
LoopClosureTest 1 0 0 0 100% 1.012 s
BondTest 6 0 0 0 100% 0.002 s
AtomTest 9 0 0 0 100% 0.005 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

testDecode 0.005 s
testEncode 0.036 s

ErfTest

testErf[0] 0.006 s
testErfc[0] 0.012 s
testErf[1] 0.012 s
testErfc[1] 0.015 s
testErf[2] 0.014 s
testErfc[2] 0.012 s
testErf[3] 0.011 s
testErfc[3] 0.012 s
testErf[4] 0.011 s
testErfc[4] 0.010 s
testErf[5] 0.010 s
testErfc[5] 0.012 s

Real3DTest

testConvolution[0] 0.040 s
testFft[0] 0.028 s
testConvolution[1] 0.025 s
testFft[1] 0.024 s

Complex3DParallelTest

testConvolution[0] 0.042 s
testFft[0] 0.031 s
testConvolution[1] 0.026 s
testFft[1] 0.022 s
testConvolution[2] 0.023 s
testFft[2] 0.017 s
testConvolution[3] 0.018 s
testFft[3] 0.017 s

Complex3DTest

testConvolution[0] 0.027 s
testFft[0] 0.032 s
testConvolution[1] 0.021 s
testFft[1] 0.028 s

MBARHarmonicOscillatorsTest

testMBAROscillators 0.664 s

QIMultipoleTensorTest

multipoleTensorTest[0] 0.005 s
codeGenerationTest[0] 0.012 s
finiteDifferenceTest[0] 0.016 s
polarizationEnergyAndGradTest[0] 0.010 s
permanentMultipoleEnergyAndGradTest[0] 0.009 s
multipoleTensorTest[1] 0.010 s
codeGenerationTest[1] 0.011 s
finiteDifferenceTest[1] 0.009 s
polarizationEnergyAndGradTest[1] 0.011 s
permanentMultipoleEnergyAndGradTest[1] 0.012 s
multipoleTensorTest[2] 0.015 s
codeGenerationTest[2] 0.010 s
finiteDifferenceTest[2] 0.010 s
polarizationEnergyAndGradTest[2] 0.011 s
permanentMultipoleEnergyAndGradTest[2] 0.008 s

Real3DParallelTest

testConvolution[0] 0.042 s
testFft[0] 0.025 s
testConvolution[1] 0.022 s
testFft[1] 0.020 s
testConvolution[2] 0.020 s
testFft[2] 0.022 s
testConvolution[3] 0.019 s
testFft[3] 0.016 s

QuasiLinearSwitchTest

testPoints[0] 0.014 s
testPoints[1] 0.009 s

GKTensorQITest

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

GlobalMultipoleTensorTest

multipoleTensorTest[0] 0.053 s
finiteDifferenceTest[0] 0.019 s
codingGenerationTest[0] 0.040 s
polarizationEnergyAndGradTest[0] 0.009 s
permanentMultipoleEnergyAndGradTest[0] 0.008 s
multipoleTensorTest[1] 0.031 s
finiteDifferenceTest[1] 0.013 s
codingGenerationTest[1] 0.011 s
polarizationEnergyAndGradTest[1] 0.013 s
permanentMultipoleEnergyAndGradTest[1] 0.013 s
multipoleTensorTest[2] 0.020 s
finiteDifferenceTest[2] 0.010 s
codingGenerationTest[2] 0.009 s
polarizationEnergyAndGradTest[2] 0.009 s
permanentMultipoleEnergyAndGradTest[2] 0.009 s

SquareRootTest

testInverseSqrt[0] 0.020 s
testSqrt[0] 0.014 s
testInverseSqrt[1] 0.013 s
testSqrt[1] 0.011 s
testInverseSqrt[2] 0.012 s
testSqrt[2] 0.011 s
testInverseSqrt[3] 0.011 s
testSqrt[3] 0.013 s
testInverseSqrt[4] 0.011 s
testSqrt[4] 0.012 s

MultipoleTensorTest

tensorCountTest[0] 0.004 s
tensorIndexTest[0] 0.011 s
tensorCountTest[1] 0.009 s
tensorIndexTest[1] 0.010 s
tensorCountTest[2] 0.012 s
tensorIndexTest[2] 0.010 s

ComplexTest

testFft[0] 0.034 s
testPreferredDimension[0] 0.012 s
testFft[1] 0.030 s
testPreferredDimension[1] 0.010 s
testFft[2] 0.026 s
testPreferredDimension[2] 0.009 s
testFft[3] 0.012 s
testPreferredDimension[3] 0.010 s
testFft[4] 0.010 s
testPreferredDimension[4] 0.010 s
testFft[5] 0.011 s
testPreferredDimension[5] 0.011 s
testFft[6] 0.014 s
testPreferredDimension[6] 0.012 s
testFft[7] 0.015 s
testPreferredDimension[7] 0.015 s

GKTensorGlobalTest

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

Integrate1DTest

castToDoubleSetTest 0.033 s
testSinCosine 0.097 s
parallelTest 0.023 s
polynomialTest 0.012 s
testByBinIntegral 0.017 s
polynomialGrinderTest 0.009 s

ModifiedBesselTest

testFirstOrderModifiedBessel[0] 0.015 s
testZeroOrderModifiedBessel[0] 0.010 s
testFirstOrderModifiedBessel[1] 0.009 s
testZeroOrderModifiedBessel[1] 0.010 s
testFirstOrderModifiedBessel[2] 0.011 s
testZeroOrderModifiedBessel[2] 0.010 s
testFirstOrderModifiedBessel[3] 0.011 s
testZeroOrderModifiedBessel[3] 0.011 s
testFirstOrderModifiedBessel[4] 0.013 s
testZeroOrderModifiedBessel[4] 0.011 s
testFirstOrderModifiedBessel[5] 0.013 s
testZeroOrderModifiedBessel[5] 0.011 s
testFirstOrderModifiedBessel[6] 0.013 s
testZeroOrderModifiedBessel[6] 0.011 s
testFirstOrderModifiedBessel[7] 0.011 s
testZeroOrderModifiedBessel[7] 0.011 s
testFirstOrderModifiedBessel[8] 0.011 s
testZeroOrderModifiedBessel[8] 0.012 s
testFirstOrderModifiedBessel[9] 0.010 s
testZeroOrderModifiedBessel[9] 0.010 s
testFirstOrderModifiedBessel[10] 0.010 s
testZeroOrderModifiedBessel[10] 0.011 s
testFirstOrderModifiedBessel[11] 0.010 s
testZeroOrderModifiedBessel[11] 0.014 s
testFirstOrderModifiedBessel[12] 0.015 s
testZeroOrderModifiedBessel[12] 0.013 s

IntegrationTest

integrationTest 0.016 s

UniformBSplineTest

testBSpline[0] 0.015 s
testBSplineDerivatives[0] 0.010 s
testBSpline[1] 0.009 s
testBSplineDerivatives[1] 0.010 s
testBSpline[2] 0.011 s
testBSplineDerivatives[2] 0.008 s
testBSpline[3] 0.011 s
testBSplineDerivatives[3] 0.010 s
testBSpline[4] 0.009 s
testBSplineDerivatives[4] 0.009 s
testBSpline[5] 0.009 s
testBSplineDerivatives[5] 0.011 s
testBSpline[6] 0.010 s
testBSplineDerivatives[6] 0.012 s

RealTest

testFft[0] 0.008 s
testFft[1] 0.012 s
testFft[2] 0.009 s

ReflectionListTest

testreflections[0] 0.620 s
testsize[0] 0.220 s
testreflections[1] 0.009 s
testsize[1] 0.009 s
testreflections[2] 0.010 s
testsize[2] 0.010 s

CrystalVolumeDerivativeTest

finiteDifferenceTest[0] 0.012 s
finiteDifferenceTest[1] 0.011 s
finiteDifferenceTest[2] 0.010 s
finiteDifferenceTest[3] 0.012 s
finiteDifferenceTest[4] 0.011 s
finiteDifferenceTest[5] 0.013 s
finiteDifferenceTest[6] 0.015 s

SaveAsPDBTest

testSaveAsPDBHelp 0.060 s
testSaveAsPDB 0.519 s

AngleTest

Angle_getCommonBond 0 s
Angle_getOtherBond 0.001 s

ForceFieldFilterTest

testParse 3.542 s

BiotypeTest

testBiotype 0.248 s
testBiotypeHelp 0.054 s

OPLSAAEnergyTest

testGradient[0] 2.391 s
testLambdaGradient[0] 7.102 s
testEnergy[0] 0.590 s
testGradient[1] 2.213 s
testLambdaGradient[1] 6.440 s
testEnergy[1] 0.595 s
testGradient[2] 1.671 s
testLambdaGradient[2] 5.891 s
testEnergy[2] 0.620 s
testGradient[3] 2.273 s
testLambdaGradient[3] 5.825 s
testEnergy[3] 0.484 s
testGradient[4] 1.409 s
testLambdaGradient[4] 5.173 s
testEnergy[4] 0.541 s
testGradient[5] 2.131 s
testLambdaGradient[5] 6.006 s
testEnergy[5] 0.593 s
testGradient[6] 2.077 s
testLambdaGradient[6] 6.752 s
testEnergy[6] 0.809 s

MoveIntoUnitCellTest

testMoveIntoUnitCell 0.584 s
testMoveIntoUnitCellHelp 0.049 s

PhGradientTest

testEndStateEnergyAndGradient[0] 20.99 s
testEndStateEnergyAndGradient[1] 20.73 s

TimerTest

testTimer 26.48 s
testTimerHelp 0.078 s

VolumeTest

testGaussVolEthylbenzene 0.431 s
testConnollyVDWCrambin 0.762 s
testGaussVolButane 0.390 s
testConnollySEVHydrogenCrambin 1.036 s
testConnollyMolecularHydrogenCrambin 1.605 s
testConnollyMolecularEthylbenzene 0.193 s
testConnollySEVHydrogenEthylbenzeneDerivatives 146.7 s
testConnollyMolecularHydrogenEthylbenzene 0.247 s
testGaussVolCrambin 1.127 s
testConnollySEVCrambin 0.586 s
testConnollyMolecularHydrogenButane 0.267 s
testGaussVolHydrogenEthylbenzeneDerivatives 163.0 s
testGaussVolCrambinDerivatives 33.95 s
testConnollySEVHydrogenButane 0.209 s
testConnollySEVHydrogenEthylbenzene 0.259 s
testConnollySEVButane 0.282 s
testConnollyMolecularCrambin 0.627 s
testConnollySEVEthylbenzene 0.279 s
testConnollyMolecularButane 0.206 s

SaveAsP1Test

testSaveAsP1 9.885 s
testSaveAsP1Help 0.147 s

SolvatorTest

testSolvator[0] 0.067 s
testSolvator[1] 1.666 s
testSolvator[2] 1.632 s
testSolvator[3] 1.268 s

SwitchFunctionTest

testPowerInterpolation 0.298 s
multSwitchTest 0.068 s
trigTest 0.157 s

MSNodeTest

MSNode_equals 0 s
MSNode_constructor 0 s
MSNode_destroy 0 s

EnergyTest

testGradient[0] 0.046 s
testLambdaGradient[0] 0.039 s
testEnergy[0] 12.53 s
testOpenMMEnergy[0] 0.042 s
testGradient[1] 0.047 s
testLambdaGradient[1] 0.043 s
testEnergy[1] 0.037 s
testOpenMMEnergy[1] 0.024 s
testGradient[2] 0.027 s
testLambdaGradient[2] 0.040 s
testEnergy[2] 0.027 s
testOpenMMEnergy[2] 0.028 s
testGradient[3] 2.398 s
testLambdaGradient[3] 5.347 s
testEnergy[3] 0.537 s
testOpenMMEnergy[3] 0.030 s
testGradient[4] 0.030 s
testLambdaGradient[4] 0.027 s
testEnergy[4] 5.774 s
testOpenMMEnergy[4] 0.033 s
testGradient[5] 11.19 s
testLambdaGradient[5] 39.12 s
testEnergy[5] 1.877 s
testOpenMMEnergy[5] 0.033 s
testGradient[6] 10.03 s
testLambdaGradient[6] 31.86 s
testEnergy[6] 2.808 s
testOpenMMEnergy[6] 0.052 s
testGradient[7] 2.432 s
testLambdaGradient[7] 6.346 s
testEnergy[7] 0.414 s
testOpenMMEnergy[7] 0.034 s
testGradient[8] 0.034 s
testLambdaGradient[8] 0.030 s
testEnergy[8] 17.71 s
testOpenMMEnergy[8] 0.046 s
testGradient[9] 0.041 s
testLambdaGradient[9] 0.034 s
testEnergy[9] 13.53 s
testOpenMMEnergy[9] 0.041 s
testGradient[10] 10.18 s
testLambdaGradient[10] 36.47 s
testEnergy[10] 1.651 s
testOpenMMEnergy[10] 0.037 s
testGradient[11] 15.62 s
testLambdaGradient[11] 62.68 s
testEnergy[11] 2.590 s
testOpenMMEnergy[11] 0.037 s
testGradient[12] 9.425 s
testLambdaGradient[12] 36.70 s
testEnergy[12] 1.596 s
testOpenMMEnergy[12] 0.037 s
testGradient[13] 9.755 s
testLambdaGradient[13] 35.03 s
testEnergy[13] 1.501 s
testOpenMMEnergy[13] 0.052 s
testGradient[14] 10.18 s
testLambdaGradient[14] 34.68 s
testEnergy[14] 1.331 s
testOpenMMEnergy[14] 0.043 s

SaveAsXYZTest

testSaveAsXYZHelp 0.048 s
testSaveAsXYZ 0.615 s

TorsionTest

Torsion_constructor 0 s

ExportQETest

testXYZtoQEHelp 0.060 s
testXYZtoQE 0.258 s

LoopClosureTest

loopTest[0] 1.011 s

PrepareSpaceGroupsTest

testPrepareSpaceGroups 35.81 s
testPrepareSpaceGroupsAChiral 26.29 s
testPrepareSpaceGroupHelp 0.074 s
testPrepareSpaceGroupsChiral 8.957 s

Frac2CartTest

testFrac2CartHelp 0.064 s
testFrac2Cart 0.273 s

BondTest

Bond_formsAngleWith 0 s
Bond_getCommonAtom 0 s
Bond_constructor 0 s
Bond_update 0.001 s
Bond_getOtherAtom2 0 s
Bond_getOtherAtom 0 s

ImportCIFTest

testImportCIFarc 0.458 s
testImportCIFpdb 0.221 s
testImportCIFWriteAsCIF 0.104 s
testImportCIFzPrimeChallenge 0.234 s
testImportCIFHelp 0.057 s
testImportCIFNoHydrogen 0.131 s
testImportCIF 0.147 s
testImportCIFdisulfide 0.150 s
testImportCIFMultipleMolecules 0.232 s

LambdaGradientTest

testLambdaGradientSymOp 1223 s
testLambdaGradient 140.1 s
testLambdaGradientHelp 0.080 s
testLambdaGradientIntermolecularSoftcore 387.0 s

GKEnergyTest

testGradient[0] 0.044 s
testLambdaGradient[0] 0.070 s
testEnergy[0] 8.603 s
testOpenMMEnergy[0] 0.068 s
testGradient[1] 0.054 s
testLambdaGradient[1] 0.074 s
testEnergy[1] 7.815 s
testOpenMMEnergy[1] 0.066 s
testGradient[2] 0.061 s
testLambdaGradient[2] 0.052 s
testEnergy[2] 8.806 s
testOpenMMEnergy[2] 0.059 s
testGradient[3] 0.051 s
testLambdaGradient[3] 0.056 s
testEnergy[3] 8.404 s
testOpenMMEnergy[3] 0.052 s
testGradient[4] 0.080 s
testLambdaGradient[4] 0.058 s
testEnergy[4] 8.318 s
testOpenMMEnergy[4] 0.104 s
testGradient[5] 0.057 s
testLambdaGradient[5] 0.043 s
testEnergy[5] 8.313 s
testOpenMMEnergy[5] 0.050 s
testGradient[6] 0.063 s
testLambdaGradient[6] 0.058 s
testEnergy[6] 8.273 s
testOpenMMEnergy[6] 0.052 s
testGradient[7] 0.040 s
testLambdaGradient[7] 0.064 s
testEnergy[7] 7.879 s
testOpenMMEnergy[7] 0.057 s

NeckIntegralTest

testSettingConstants 0.957 s

Cart2FracTest

testCart2FractHelp 0.039 s
testCart2Frac 0.325 s

AtomTest

Atom_constructor3 0 s
Atom_constructor4 0 s
Atom_constructor 0.001 s
Atom_getBond 0 s
Atom_addTrajectoryCoords 0.001 s
Atom_equals 0.001 s
Atom_getNumBonds 0 s
Atom_destroy 0.001 s
Atom_isBonded 0 s

SuperposeCrystalsTest

testBaseSingleMTSuperposeCrystals2 0.273 s
testBaseSingleSuperposeCrystalsHandedness 0.131 s
testBaseAverageSuperposeCrystalsHydrogen 0.140 s
testBaseSingleMTSuperposeCrystals 0.849 s
testBaseSingleSuperposeCrystalsHydrogen 0.161 s
testSuperposeCrystalsLongMolecule 0.238 s
testBaseAverageSuperposeCrystalsAlchemicalAtoms 0.241 s
testBaseSingleAUSuperposeCrystals 0.106 s
testBaseSingleSuperposeCrystalsZPrime2 0.174 s
testBaseAverageSuperposeCrystalsHandedness 0.078 s
testBaseSingleSuperposeCrystalsSohnckeGroup 0.110 s
testBaseAverageSuperposeCrystalsSohnckeGroup 0.115 s
testBaseAverageSuperposeCrystals 0.141 s
testBaseSingleSuperposeCrystalsSmallProtein 0.302 s
testBaseAverageSuperposeCrystalsSmallProtein 0.387 s
testBaseAverageSuperposeCrystalsZPrime2 0.160 s
testBaseAverageSuperposeCrystalsPrintSym 0.169 s
testSuperposeCrystalsHelp 0.046 s
testBaseSingleSuperposeCrystals 0.104 s

DynamicsInitVelocitiesTest

testDynamicsInitVelocities[0] 17.94 s

BARFilesTest

testBARHelp 0.046 s
testBARFiles 0.043 s

OSTGradientTest

testOSTGradient[0] 12.13 s
testMetaDynamicsGradient[0] 10.61 s
testOSTBiasHelp[0] 0.124 s

MinimizeCrystalsTest

testCrystalMinFractional 11.77 s
testCrystalMinHelp 0.080 s
testCrystalMinCoords 8.187 s
testCrystalMinConvergenceCriteria 19.52 s
testCrystalMinIterations 15.55 s

ClusteringTest

testClusterHelp 0.070 s
testBaseCluster 0.300 s

SimulatedAnnealingTest

testSimulatedAnnealing[0] 149.3 s

DynamicsBeemanBerendsenTest

testDynamicsBeemanBerendsen[0] 10.07 s

ThermodynamicsTest

testThermodynamics[0] 0.176 s
testThermodynamics[1] 0.033 s
testThermodynamics[2] 0.035 s
testThermodynamics[3] 0.042 s
testThermodynamics[4] 0.033 s
testThermodynamics[5] 0.049 s
testThermodynamics[6] 0.052 s
testThermodynamics[7] 0.044 s
testThermodynamics[8] 1.864 s
testThermodynamics[9] 0.070 s
testThermodynamics[10] 0.031 s
testThermodynamics[11] 0.045 s
testThermodynamics[12] 1.026 s
testThermodynamics[13] 0.041 s
testThermodynamics[14] 0.052 s
testThermodynamics[15] 0.034 s
testThermodynamics[16] 0.319 s
testThermodynamics[17] 0.025 s
testThermodynamics[18] 0.026 s
testThermodynamics[19] 0.048 s
testThermodynamics[20] 0.037 s

ManyBodyTest

testManyBodyBoxOptimization 267.6 s
testManyBodyBoxRestart 149.8 s
testManyBodyRestart 2.615 s
testManyBodyTitration 30.75 s
testManyBodyGlobal 830.5 s
testManyBodyMonteCarlo 411.7 s
testManyBodyHelp 0.089 s

DynamicsRESPANVETest

testRESPANVE[0] 16.63 s

DynamicsNVTTest

testDynamicsNVT[0] 187.1 s

MinimizeTest

testMinimizeIterations 3.100 s
testMinimizeConvergenceCriteria 3.866 s
testMinimizeHelp 0.071 s

BARDualTopologyTest

testBARHelp 0.048 s
testBAR 0.031 s

DynamicsOpenMMRESPANVETest

testDynamicsOpenMMRESPANVE[0] 0.505 s

BARSingleTopologyTest

testBARHelp 0.064 s
testBAR 0.028 s

DynamicsStochasticTest

testDynamicsStochasticRandomSeed[0] 9.550 s
testDynamicsStochasticRandomSeedFriction0[0] 0.032 s
testDynamicsStochasticRandomSeedFriction01[0] 0.027 s
testDynamicsStochasticRandomSeed[1] 0.029 s
testDynamicsStochasticRandomSeedFriction0[1] 8.909 s
testDynamicsStochasticRandomSeedFriction01[1] 0.025 s
testDynamicsStochasticRandomSeed[2] 0.030 s
testDynamicsStochasticRandomSeedFriction0[2] 0.032 s
testDynamicsStochasticRandomSeedFriction01[2] 9.825 s

MBARFilesTest

testMBARFiles 0.030 s

RotamerOptimizationTest

testSelfEnergyElimination[0] 3.881 s
testPairEnergyElimination[0] 11.83 s
testSelfEnergyElimination[1] 3.985 s
testPairEnergyElimination[1] 5.966 s
testSelfEnergyElimination[2] 3.568 s
testPairEnergyElimination[2] 5.816 s
testSelfEnergyElimination[3] 5.478 s
testPairEnergyElimination[3] 7.864 s
testSelfEnergyElimination[4] 4.924 s
testPairEnergyElimination[4] 4.520 s
testSelfEnergyElimination[5] 4.278 s
testPairEnergyElimination[5] 4.252 s
testSelfEnergyElimination[6] 4.371 s
testPairEnergyElimination[6] 4.300 s
testSelfEnergyElimination[7] 5.883 s
testPairEnergyElimination[7] 5.318 s

DynamicsNVETest

testDynamicsNVE[0] 5.664 s
testDynamicsHelp[0] 0.050 s

DynamicsOpenMMStochasticTest

testDynamicsOpenMMStochastic[0] 0.026 s

CIFFilterTest

testCIFFilter2DRM 0.475 s
testCIFFilter3DYC 1.235 s

CrystalReciprocalSpaceTest

test1NSFPermanent 7.764 s
test1N7SPermanent 9.684 s

FormFactorTest

testCarbonfrho 0.020 s
testCarbonFF 0.024 s

XRayMinimizeTest

testSplineFCTOESQ[0] 22.16 s
testSplineFOTOESQ[0] 23.31 s
testSplineF1F2[0] 21.26 s
testSplineFOFC[0] 21.04 s
testScaleBulk[0] 21.61 s
testSigmaA[0] 24.43 s
testCrystalStats[0] 19.93 s
testSplineFCTOESQ[1] 0.019 s
testSplineFOTOESQ[1] 0.025 s
testSplineF1F2[1] 0.026 s
testSplineFOFC[1] 0.029 s
testScaleBulk[1] 0.026 s
testSigmaA[1] 0.023 s
testCrystalStats[1] 0.026 s

FiniteDifferenceTest

testFiniteDifferences[0] 0.024 s

RealspaceManyBodyTest

testManyBodyHelp 0.967 s

MTZFilterTest

testMTZParams 1.749 s
testMTZReflectionList 0.114 s
testMTZReadFile 0.630 s
testMTZHKL 0.631 s

XRayManyBodyTest

testManyBodyHelp 0.109 s