From 62fd07ed3f8fff48e45993ca8a895fcc83a29c3e Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Mon, 21 Sep 2020 12:02:18 +0200 Subject: [PATCH] AWH: Remove random term from FEP tests Test if it is the random numbers that are making tests fail on some builds. Fixes: #3660 Change-Id: I3e189d7770f0089ac5d74128e096461c5b55f44f --- .../awh/tests/bias_fep_lambda_state.cpp | 75 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_0.xml | 1066 ++++----- ...BiasFepLambdaStateTest_ForcesBiasPmf_1.xml | 1066 ++++----- ...BiasFepLambdaStateTest_ForcesBiasPmf_2.xml | 2046 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_3.xml | 2046 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_4.xml | 1066 ++++----- ...BiasFepLambdaStateTest_ForcesBiasPmf_5.xml | 1066 ++++----- ...BiasFepLambdaStateTest_ForcesBiasPmf_6.xml | 2046 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_7.xml | 2046 ++++++++--------- 9 files changed, 6236 insertions(+), 6287 deletions(-) diff --git a/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp b/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp index 4c03ef5e5f..e716966043 100644 --- a/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +++ b/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp @@ -37,7 +37,6 @@ #include #include -#include #include #include @@ -88,21 +87,6 @@ struct AwhFepLambdaStateTestParameters std::vector dimParams; //!< Dimension parameters for setting up Bias }; -/*! \internal \brief Helper function to fill an array with random values (between lowerBound and - * upperBound) from randomEngine. - */ -static void randomArrayFill(ArrayRef array, - std::default_random_engine randomEngine, - double lowerBound, - double upperBound) -{ - std::uniform_real_distribution unif(lowerBound, upperBound); - for (size_t i = 0; i < array.size(); i++) - { - array[i] = unif(randomEngine); - } -} - //! Helper function to set up the C-style AWH parameters for the test static AwhFepLambdaStateTestParameters getAwhFepLambdaTestParameters(int eawhgrowth, int eawhpotential) { @@ -223,39 +207,22 @@ TEST_P(BiasFepLambdaStateTest, ForcesBiasPmf) std::vector force, pot; - double potentialJump = 0; - double mdTimeStep = 0.1; - double energyNoiseMagnitude = 1.0; - double dhdlNoiseMagnitude = 1.5; - int nSteps = 501; - std::default_random_engine randomEngine; - randomEngine.seed(1234); + double potentialJump = 0; + double mdTimeStep = 0.1; + int nSteps = 501; /* Some energies to use as base values (to which some noise is added later on). */ - std::vector lambdaEnergyBase(numLambdaStates); - std::vector lambdaDhdlBase(numLambdaStates); + std::vector neighborLambdaEnergies(numLambdaStates); + std::vector neighborLambdaDhdl(numLambdaStates); const double magnitude = 12.0; for (int i = 0; i < numLambdaStates; i++) { - lambdaEnergyBase[i] = magnitude * std::sin(i * 0.1); - lambdaDhdlBase[i] = magnitude * std::cos(i * 0.1); + neighborLambdaEnergies[i] = magnitude * std::sin(i * 0.1); + neighborLambdaDhdl[i] = magnitude * std::cos(i * 0.1); } for (int step = 0; step < nSteps; step++) { - /* Create some noise and add it to the base values */ - std::vector neighborLambdaEnergyNoise(numLambdaStates); - std::vector neighborLambdaDhdlNoise(numLambdaStates); - randomArrayFill(neighborLambdaEnergyNoise, randomEngine, -energyNoiseMagnitude, energyNoiseMagnitude); - randomArrayFill(neighborLambdaDhdlNoise, randomEngine, -dhdlNoiseMagnitude, dhdlNoiseMagnitude); - std::vector neighborLambdaEnergies(numLambdaStates); - std::vector neighborLambdaDhdl(numLambdaStates); - for (int i = 0; i < numLambdaStates; i++) - { - neighborLambdaEnergies[i] = lambdaEnergyBase[i] + neighborLambdaEnergyNoise[i]; - neighborLambdaDhdl[i] = lambdaDhdlBase[i] + neighborLambdaDhdlNoise[i]; - } - int umbrellaGridpointIndex = bias.state().coordState().umbrellaGridpoint(); awh_dvec coordValue = { bias.getGridCoordValue(umbrellaGridpointIndex)[0], 0, 0, 0 }; double potential = 0; @@ -316,42 +283,24 @@ TEST(BiasFepLambdaStateTest, DetectsCovering) Bias bias(-1, params.awhParams, params.awhBiasParams, params.dimParams, params.beta, mdTimeStep, 1, "", Bias::ThisRankWillDoIO::No); - const int64_t exitStepRef = 380; + const int64_t exitStepRef = 320; bool inInitialStage = bias.state().inInitialStage(); - double energyNoiseMagnitude = 1.0; - double dhdlNoiseMagnitude = 1.5; - std::default_random_engine randomEngine; - randomEngine.seed(1234); - /* Some energies to use as base values (to which some noise is added later on). */ - std::vector lambdaEnergyBase(numLambdaStates); - std::vector lambdaDhdlBase(numLambdaStates); + std::vector neighborLambdaEnergies(numLambdaStates); + std::vector neighborLambdaDhdl(numLambdaStates); const double magnitude = 12.0; for (int i = 0; i < numLambdaStates; i++) { - lambdaEnergyBase[i] = magnitude * std::sin(i * 0.1); - lambdaDhdlBase[i] = magnitude * std::cos(i * 0.1); + neighborLambdaEnergies[i] = magnitude * std::sin(i * 0.1); + neighborLambdaDhdl[i] = magnitude * std::cos(i * 0.1); } int64_t step; /* Normally this loop exits at exitStepRef, but we extend with failure */ for (step = 0; step <= 2 * exitStepRef; step++) { - /* Create some noise and add it to the base values */ - std::vector neighborLambdaEnergyNoise(numLambdaStates); - std::vector neighborLambdaDhdlNoise(numLambdaStates); - randomArrayFill(neighborLambdaEnergyNoise, randomEngine, -energyNoiseMagnitude, energyNoiseMagnitude); - randomArrayFill(neighborLambdaDhdlNoise, randomEngine, -dhdlNoiseMagnitude, dhdlNoiseMagnitude); - std::vector neighborLambdaEnergies(numLambdaStates); - std::vector neighborLambdaDhdl(numLambdaStates); - for (int i = 0; i < numLambdaStates; i++) - { - neighborLambdaEnergies[i] = lambdaEnergyBase[i] + neighborLambdaEnergyNoise[i]; - neighborLambdaDhdl[i] = lambdaDhdlBase[i] + neighborLambdaDhdlNoise[i]; - } - int umbrellaGridpointIndex = bias.state().coordState().umbrellaGridpoint(); awh_dvec coordValue = { bias.getGridCoordValue(umbrellaGridpointIndex)[0], 0, 0, 0 }; diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml index b5f24a1aea..65e8102a3f 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml @@ -9,507 +9,507 @@ 501 - 12.407865034776886 - 12.407865034776886 - 11.452891705061662 - 11.150299212615359 - 10.618843635924877 - 10.618843635924877 - 11.150299212615359 - 11.452891705061662 - 12.407865034776886 - 12.407865034776886 - 11.452891705061662 - 12.407865034776886 - 12.105272542330583 - 12.105272542330583 - 12.407865034776886 - 11.150299212615359 - 12.105272542330583 - 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