From 62e69e247929952691e522eb31a7fc813e3d3f36 Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Tue, 2 Mar 2021 06:04:16 +0000 Subject: [PATCH] Disable awh-potential=convolved when using AWH with pull and FEP The combination of a convolved potential along a pull dimension with the umbrella potential that is used along the FEP lambda dimension does not work. Fixes: #3946. --- docs/release-notes/2021/2021.1.rst | 10 + docs/user-guide/mdp-options.rst | 10 +- src/gromacs/applied_forces/awh/bias.cpp | 29 +- src/gromacs/applied_forces/awh/biasstate.cpp | 8 +- src/gromacs/applied_forces/awh/biasstate.h | 7 +- .../applied_forces/awh/read_params.cpp | 26 +- .../awh/tests/bias_fep_lambda_state.cpp | 11 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_2.xml | 2072 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_3.xml | 2072 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_4.xml | 1056 --------- ...BiasFepLambdaStateTest_ForcesBiasPmf_5.xml | 1056 --------- ...BiasFepLambdaStateTest_ForcesBiasPmf_6.xml | 1056 --------- ...BiasFepLambdaStateTest_ForcesBiasPmf_7.xml | 1056 --------- ...ithParameters_BiasTest_ForcesBiasPmf_0.xml | 114 +- ...ithParameters_BiasTest_ForcesBiasPmf_1.xml | 114 +- ...ithParameters_BiasTest_ForcesBiasPmf_2.xml | 142 +- ...ithParameters_BiasTest_ForcesBiasPmf_3.xml | 142 +- ...ithParameters_BiasTest_ForcesBiasPmf_4.xml | 112 +- ...ithParameters_BiasTest_ForcesBiasPmf_5.xml | 112 +- ...ithParameters_BiasTest_ForcesBiasPmf_6.xml | 140 +- ...ithParameters_BiasTest_ForcesBiasPmf_7.xml | 140 +- 21 files changed, 2631 insertions(+), 6854 deletions(-) delete mode 100644 src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_4.xml delete mode 100644 src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml delete mode 100644 src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_6.xml delete mode 100644 src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml diff --git a/docs/release-notes/2021/2021.1.rst b/docs/release-notes/2021/2021.1.rst index 6109e69159..0491f63f15 100644 --- a/docs/release-notes/2021/2021.1.rst +++ b/docs/release-notes/2021/2021.1.rst @@ -34,6 +34,16 @@ differences used for the Bennett acceptance ratio method. :issue:`3943` +Running AWH with a convolved potential and an FEP dimension gives wrong results. +"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The output PMF is wrong when using awh-potential = convolved with a +pull dimension combined with an FEP dimension. The FEP dimension +always uses an umbrella potential and the combination does not work +properly. This has been disabled in grompp. + +:issue:`3946` + Fixes for ``gmx`` tools ^^^^^^^^^^^^^^^^^^^^^^^ diff --git a/docs/user-guide/mdp-options.rst b/docs/user-guide/mdp-options.rst index 60119cfb08..a11ace67a4 100644 --- a/docs/user-guide/mdp-options.rst +++ b/docs/user-guide/mdp-options.rst @@ -1893,7 +1893,8 @@ AWH adaptive biasing The applied biasing potential is the convolution of the bias function and a set of harmonic umbrella potentials (see :mdp-value:`awh-potential=umbrella` below). This results in a smooth potential function and force. The resolution of the potential is set - by the force constant of each umbrella, see :mdp:`awh1-dim1-force-constant`. + by the force constant of each umbrella, see :mdp:`awh1-dim1-force-constant`. This option is not + compatible with using the free energy lambda state as an AWH reaction coordinate. .. mdp-value:: umbrella @@ -1901,8 +1902,9 @@ AWH adaptive biasing using Monte-Carlo sampling. The force constant is set with :mdp:`awh1-dim1-force-constant`. The umbrella location is sampled using Monte-Carlo every :mdp:`awh-nstsample` steps. - There are no advantages to using an umbrella. - This option is mainly for comparison and testing purposes. + This is option is required when using the free energy lambda state as an AWH reaction coordinate. + Apart from that, this option is mainly for comparison + and testing purposes as there are no advantages to using an umbrella. .. mdp:: awh-share-multisim @@ -2098,7 +2100,7 @@ AWH adaptive biasing The lambda states to use are specified by :mdp:`fep-lambdas`, :mdp:`vdw-lambdas`, :mdp:`coul-lambdas` etc. This is not compatible with delta-lambda. It also requires calc-lambda-neighbors to be -1. With multiple time-stepping, AWH should - be in the slow level. + be in the slow level. This option requires :mdp-value:`awh-potential=umbrella`. .. mdp:: awh1-dim1-coord-index diff --git a/src/gromacs/applied_forces/awh/bias.cpp b/src/gromacs/applied_forces/awh/bias.cpp index 5abd53402b..7df5a236f9 100644 --- a/src/gromacs/applied_forces/awh/bias.cpp +++ b/src/gromacs/applied_forces/awh/bias.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2015,2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -120,6 +120,10 @@ gmx::ArrayRef Bias::calcForceAndUpdateBias(const awh_dvec "The step number is negative which is not supported by the AWH code.")); } + GMX_RELEASE_ASSERT(!(params_.convolveForce && grid_.hasLambdaAxis()), + "When using AWH to sample an FEP lambda dimension the AWH potential cannot " + "be convolved."); + state_.setCoordValue(grid_, coordValue); std::vector>& probWeightNeighbor = alignedTempWorkSpace_; @@ -149,12 +153,6 @@ gmx::ArrayRef Bias::calcForceAndUpdateBias(const awh_dvec state_.sampleCoordAndPmf(dimParams_, grid_, probWeightNeighbor, convolvedBias); } - /* Set the umbrella grid point (for the lambda axis) to the - * current grid point. */ - if (params_.convolveForce && grid_.hasLambdaAxis()) - { - state_.setUmbrellaGridpointToGridpoint(); - } } /* Set the bias force and get the potential contribution from this bias. @@ -190,11 +188,10 @@ gmx::ArrayRef Bias::calcForceAndUpdateBias(const awh_dvec */ if (moveUmbrella) { - const bool onlySampleUmbrellaGridpoint = false; - double newPotential = state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor, - neighborLambdaDhdl, biasForce_, step, seed, - params_.biasIndex, onlySampleUmbrellaGridpoint); - *potentialJump = newPotential - potential; + double newPotential = + state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor, neighborLambdaDhdl, + biasForce_, step, seed, params_.biasIndex); + *potentialJump = newPotential - potential; } } @@ -211,14 +208,6 @@ gmx::ArrayRef Bias::calcForceAndUpdateBias(const awh_dvec *potentialJump = newPotential - potential; } } - /* If there is a lambda axis it is still controlled using an umbrella even if the force - * is convolved in the other dimensions. */ - if (moveUmbrella && params_.convolveForce && grid_.hasLambdaAxis()) - { - const bool onlySampleUmbrellaGridpoint = true; - state_.moveUmbrella(dimParams_, grid_, probWeightNeighbor, neighborLambdaDhdl, biasForce_, - step, seed, params_.biasIndex, onlySampleUmbrellaGridpoint); - } /* Return the potential. */ *awhPotential = potential; diff --git a/src/gromacs/applied_forces/awh/biasstate.cpp b/src/gromacs/applied_forces/awh/biasstate.cpp index 1754ac7f10..50c646f023 100644 --- a/src/gromacs/applied_forces/awh/biasstate.cpp +++ b/src/gromacs/applied_forces/awh/biasstate.cpp @@ -543,18 +543,12 @@ double BiasState::moveUmbrella(const std::vector& dimParams, gmx::ArrayRef biasForce, int64_t step, int64_t seed, - int indexSeed, - bool onlySampleUmbrellaGridpoint) + int indexSeed) { /* Generate and set a new coordinate reference value */ coordState_.sampleUmbrellaGridpoint(grid, coordState_.gridpointIndex(), probWeightNeighbor, step, seed, indexSeed); - if (onlySampleUmbrellaGridpoint) - { - return 0; - } - std::vector newForce(dimParams.size()); double newPotential = calcUmbrellaForceAndPotential( dimParams, grid, coordState_.umbrellaGridpoint(), neighborLambdaDhdl, newForce); diff --git a/src/gromacs/applied_forces/awh/biasstate.h b/src/gromacs/applied_forces/awh/biasstate.h index 622f96f12c..50603071e8 100644 --- a/src/gromacs/applied_forces/awh/biasstate.h +++ b/src/gromacs/applied_forces/awh/biasstate.h @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2015,2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -277,8 +277,6 @@ public: * \param[in] step Step number, needed for the random number generator. * \param[in] seed Random seed. * \param[in] indexSeed Second random seed, should be the bias Index. - * \param[in] onlySampleUmbrellaGridpoint Only sample the umbrella gridpoint without calculating - * force and potential. * \returns the new potential value. */ double moveUmbrella(const std::vector& dimParams, @@ -288,8 +286,7 @@ public: gmx::ArrayRef biasForce, int64_t step, int64_t seed, - int indexSeed, - bool onlySampleUmbrellaGridpoint); + int indexSeed); private: /*! \brief diff --git a/src/gromacs/applied_forces/awh/read_params.cpp b/src/gromacs/applied_forces/awh/read_params.cpp index 92eca4c25e..8a4345959f 100644 --- a/src/gromacs/applied_forces/awh/read_params.cpp +++ b/src/gromacs/applied_forces/awh/read_params.cpp @@ -843,14 +843,26 @@ void checkAwhParams(const AwhParams* awhParams, const t_inputrec* ir, warninp_t } } - if (haveFepLambdaDim && awhParams->nstSampleCoord % ir->nstcalcenergy != 0) + if (haveFepLambdaDim) { - opt = "awh-nstsample"; - auto message = formatString( - "%s (%d) should be a multiple of nstcalcenergy (%d) when using AWH for sampling an " - "FEP lambda dimension", - opt.c_str(), awhParams->nstSampleCoord, ir->nstcalcenergy); - warning_error(wi, message); + if (awhParams->nstSampleCoord % ir->nstcalcenergy != 0) + { + opt = "awh-nstsample"; + auto message = formatString( + "%s (%d) should be a multiple of nstcalcenergy (%d) when using AWH for " + "sampling an FEP lambda dimension", + opt.c_str(), awhParams->nstSampleCoord, ir->nstcalcenergy); + warning_error(wi, message); + } + if (awhParams->ePotential != eawhpotentialUMBRELLA) + { + opt = "awh-potential"; + auto message = formatString( + "%s (%s) must be set to %s when using AWH for sampling an FEP lambda dimension", + opt.c_str(), eawhpotential_names[awhParams->ePotential], + eawhpotential_names[eawhpotentialUMBRELLA]); + warning_error(wi, message); + } } /* Do a final consistency check before returning */ 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 a68095e010..1d536446bf 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 @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2017,2018,2019,2020, by the GROMACS development team, led by + * Copyright (c) 2017,2018,2019,2020,2021, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -156,10 +156,7 @@ public: * eawhgrowth: * eawhgrowthLINEAR: final, normal update phase * ewahgrowthEXP_LINEAR: intial phase, updated size is constant - * eawhpotential (test both, but for the FEP lambda state dimension MC will in practice be used, - * except that eawhpotentialCONVOLVED also gives a potential output): - * eawhpotentialUMBRELLA: MC on lambda state - * eawhpotentialCONVOLVED: MD on a convolved potential landscape (falling back to MC on lambda state) + * eawhpotential (test only eawhpotentialUMBRELLA (MC) for FEP lambda dimensions) * disableUpdateSkips (should not affect the results): * BiasParams::DisableUpdateSkips::yes: update the point state for every sample * BiasParams::DisableUpdateSkips::no: update the point state at an interval > 1 sample @@ -269,7 +266,7 @@ TEST_P(BiasFepLambdaStateTest, ForcesBiasPmf) INSTANTIATE_TEST_CASE_P(WithParameters, BiasFepLambdaStateTest, ::testing::Combine(::testing::Values(eawhgrowthLINEAR, eawhgrowthEXP_LINEAR), - ::testing::Values(eawhpotentialUMBRELLA, eawhpotentialCONVOLVED), + ::testing::Values(eawhpotentialUMBRELLA), ::testing::Values(BiasParams::DisableUpdateSkips::yes, BiasParams::DisableUpdateSkips::no))); @@ -277,7 +274,7 @@ INSTANTIATE_TEST_CASE_P(WithParameters, TEST(BiasFepLambdaStateTest, DetectsCovering) { const AwhFepLambdaStateTestParameters params = - getAwhFepLambdaTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialCONVOLVED); + getAwhFepLambdaTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialUMBRELLA); const double mdTimeStep = 0.1; diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2.xml index f72657dce8..838d86b42b 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_2.xml @@ -3,1054 +3,1054 @@ 3 - stage: final - convolve forces: yes + stage: initial + convolve forces: no skip updates: no 501 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.421432392326203 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.421432392326201 - 11.420129729961538 - 11.420129729961538 - 11.420129729961536 - 11.420129729961538 - 11.420129729961538 - 11.420129729961536 - 11.420129729961538 - 11.420129729961538 - 11.420129729961538 - 11.420129729961538 - 11.418828241736014 - 11.418828241736014 - 11.418828241736017 - 11.418828241736016 - 11.418828241736014 - 11.418828241736016 - 11.418828241736016 - 11.418828241736012 - 11.418828241736014 - 11.418828241736016 - 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a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml index 902717c221..687a822b0c 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml @@ -12,20 +12,20 @@ -70.000000000000014 -49.999999999999986 -5.0000000000000604 - -50.000000000000043 - -5.0000000000000568 + -49.999999999999993 + -5 80.000000000000014 -184.99999999999989 -64.999999999999829 - 75.000000000000128 + 75.000000000000071 10.000000000000011 - -60.000000000000057 - -10.000000000000009 - -5.0000000000000053 + -59.999999999999943 + -9.999999999999897 + -4.9999999999999485 60 0 - -44.999999999999986 - 60 + -44.999999999999929 + 60.000000000000057 5.3290705182007514e-14 -30.000000000000028 -59.999999999999943 @@ -37,19 +37,19 @@ 4.9999999999999973 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b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_6.xml @@ -9,51 +9,51 @@ 21 - 0.21526724902654093 - 0.0003716804337800827 - 0.0023506021278663566 - 1.8012407615664505e-14 - 1.818215991704466e-05 - -1.8182159915952154e-05 - -6.788375906408334e-06 - 6.7883759915004787e-06 - 1.6429796433937993e-14 - 6.7883759305581166e-06 - -6.7883759311136313e-06 - -3.5538537690812251 - -2.0147107048388269 - -2.7052521678814729 - -1.0406813794780656 - -3.967066260592401 - -0.8790759844891981 - -1.6612940249811192 - -2.6184399315060443 - -1.2743003165852878 - -0.86472575028404164 + 0.21526724902654029 + 0.00037168043378189554 + 0.0023506021278633634 + 1.8322908294787776e-14 + 1.8182159860257569e-05 + -1.8182159861071263e-05 + -6.7883759693111072e-06 + 6.7883758926473613e-06 + -4.5547116425681544e-14 + 6.7883759521357456e-06 + -6.7883759527878661e-06 + -3.5538537690811625 + -2.0147107048387864 + -2.7052521678814814 + -1.0406813794780831 + -3.967066260592377 + 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3.7345175271931224 - 3.7345175271931224 - 3.7345175271931224 - 3.7345175271931224 - 3.7345175271931224 - 3.7345175271931224 - 3.7345175271931224 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 4.3399332371624686 + 4.1747174038020356 + 4.1623670231442613 + 4.0396595028897737 + 4.1446557041188061 + 3.9896509587172257 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.9896509549207684 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 + 3.7345175271931206 -- 2.22.0