From 35de5709a864968144a08bd176f83f0b6c52723f Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Fri, 10 Sep 2021 07:52:41 +0000 Subject: [PATCH] Compute correct dV/dl when nstcalcenergy % nstdhdl != 0 --- docs/release-notes/2022/major/bugs-fixed.rst | 7 + src/gromacs/mdrun/md.cpp | 14 +- src/gromacs/mdrunutility/freeenergy.cpp | 6 +- ...Tolerances_coulandvdwsequential_coul_d.xml | 46 +- ...Tolerances_coulandvdwsequential_coul_s.xml | 934 +--- ...nTolerances_coulandvdwsequential_vdw_d.xml | 46 +- ...nTolerances_coulandvdwsequential_vdw_s.xml | 934 +--- ..._WithinTolerances_coulandvdwtogether_s.xml | 888 ---- ...erenceTest_WithinTolerances_expanded_d.xml | 3758 +---------------- ...erenceTest_WithinTolerances_expanded_s.xml | 1094 +---- ...erenceTest_WithinTolerances_relative_d.xml | 96 +- ...erances_relative_position_restraints_d.xml | 96 +- ...erances_relative_position_restraints_s.xml | 96 +- ...erenceTest_WithinTolerances_relative_s.xml | 96 +- ...enceTest_WithinTolerances_restraints_d.xml | 36 +- ...enceTest_WithinTolerances_restraints_s.xml | 924 +--- ...ferenceTest_WithinTolerances_simtemp_s.xml | 888 ---- ...eTest_WithinTolerances_transformAtoB_d.xml | 32 +- ...eTest_WithinTolerances_transformAtoB_s.xml | 32 +- ...erenceTest_WithinTolerances_vdwalone_d.xml | 32 +- ...erenceTest_WithinTolerances_vdwalone_s.xml | 920 +--- 21 files changed, 611 insertions(+), 10364 deletions(-) diff --git a/docs/release-notes/2022/major/bugs-fixed.rst b/docs/release-notes/2022/major/bugs-fixed.rst index 6a68e9674f..510658b250 100644 --- a/docs/release-notes/2022/major/bugs-fixed.rst +++ b/docs/release-notes/2022/major/bugs-fixed.rst @@ -13,6 +13,13 @@ undetectable. :issue:`3866` +Correct dVremain/dl when nstdhdl > nstcalcenergy +"""""""""""""""""""""""""""""""""""""""""""""""" + +When nstcalcenergy was not a multiple of nstdhdl, incorrect dVremain/dl +terms were written in the energy file. Note that all dH/dl output in +both dhdl.xvg and the energy file, which is used by e.g. gmx bar, was correct. + .. Note to developers! Please use """"""" to underline the individual entries for fixed issues in the subfolders, otherwise the formatting on the webpage is messed up. diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp index 7caa1dc708..687760caa7 100644 --- a/src/gromacs/mdrun/md.cpp +++ b/src/gromacs/mdrun/md.cpp @@ -171,7 +171,7 @@ void gmx::LegacySimulator::do_md() double t, t0 = ir->init_t; gmx_bool bGStatEveryStep, bGStat, bCalcVir, bCalcEnerStep, bCalcEner; gmx_bool bNS = FALSE, bNStList, bStopCM, bFirstStep, bInitStep, bLastStep = FALSE; - gmx_bool bDoDHDL = FALSE, bDoFEP = FALSE, bDoExpanded = FALSE; + gmx_bool bDoExpanded = FALSE; gmx_bool do_ene, do_log, do_verbose; gmx_bool bMasterState; unsigned int force_flags; @@ -896,8 +896,6 @@ void gmx::LegacySimulator::do_md() /* find and set the current lambdas */ state->lambda = currentLambdas(step, *(ir->fepvals), state->fep_state); - bDoDHDL = do_per_step(step, ir->fepvals->nstdhdl); - bDoFEP = ((ir->efep != FreeEnergyPerturbationType::No) && do_per_step(step, nstfep)); bDoExpanded = (do_per_step(step, ir->expandedvals->nstexpanded) && (ir->bExpanded) && (!bFirstStep)); } @@ -1111,13 +1109,17 @@ void gmx::LegacySimulator::do_md() bCalcEner = TRUE; } + // bCalcEner is only here for when the last step is not a mulitple of nstfep + const bool computeDHDL = ((ir->efep != FreeEnergyPerturbationType::No || ir->bSimTemp) + && (do_per_step(step, nstfep) || bCalcEner)); + /* Do we need global communication ? */ bGStat = (bCalcVir || bCalcEner || bStopCM || do_per_step(step, nstglobalcomm) || (EI_VV(ir->eI) && inputrecNvtTrotter(ir) && do_per_step(step - 1, nstglobalcomm))); force_flags = (GMX_FORCE_STATECHANGED | ((inputrecDynamicBox(ir)) ? GMX_FORCE_DYNAMICBOX : 0) | GMX_FORCE_ALLFORCES | (bCalcVir ? GMX_FORCE_VIRIAL : 0) - | (bCalcEner ? GMX_FORCE_ENERGY : 0) | (bDoFEP ? GMX_FORCE_DHDL : 0)); + | (bCalcEner ? GMX_FORCE_ENERGY : 0) | (computeDHDL ? GMX_FORCE_DHDL : 0)); if (simulationWork.useMts && !do_per_step(step, ir->nstfout)) { // TODO: merge this with stepWork.useOnlyMtsCombinedForceBuffer @@ -1842,7 +1844,9 @@ void gmx::LegacySimulator::do_md() } if (bCalcEner) { - energyOutput.addDataAtEnergyStep(bDoDHDL, + const bool outputDHDL = (computeDHDL && do_per_step(step, ir->fepvals->nstdhdl)); + + energyOutput.addDataAtEnergyStep(outputDHDL, bCalcEnerStep, t, md->tmass, diff --git a/src/gromacs/mdrunutility/freeenergy.cpp b/src/gromacs/mdrunutility/freeenergy.cpp index 61466cff4e..6b7ad3a3b0 100644 --- a/src/gromacs/mdrunutility/freeenergy.cpp +++ b/src/gromacs/mdrunutility/freeenergy.cpp @@ -61,9 +61,13 @@ int computeFepPeriod(const t_inputrec& inputrec, const ReplicaExchangeParameters } // Set free energy calculation period as the greatest common - // denominator of nstdhdl, nstexpanded, replica exchange interval, + // denominator of nstdhdl, nstcalcenergy, nstexpanded, replica exchange interval, // and AWH nstSampleCoord. int nstfep = inputrec.fepvals->nstdhdl; + if (inputrec.nstcalcenergy > 0) + { + nstfep = std::gcd(inputrec.nstcalcenergy, nstfep); + } if (inputrec.bExpanded) { nstfep = std::gcd(inputrec.expandedvals->nstexpanded, nstfep); diff --git a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml index fefb6752eb..ef18e1054e 100644 --- a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml +++ b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml @@ -24,29 +24,6 @@ 30.810368968245555 30.091952842926048 - - -77.8723566401097 - -77.918582136826871 - -78.124028618156075 - -78.494137096512077 - -79.031570998273594 - -79.737380506903918 - -80.609921965073937 - -81.641203629735571 - -82.812078546976551 - -84.088865310692285 - -85.423667967862372 - -86.759022507510224 - -88.035827369731862 - -89.202559066450505 - -90.223739445468937 - -91.086115035376309 - -91.801438920119665 - -92.405181063462749 - -92.950836665173227 - -93.500176168343785 - -94.110809201461151 - -1525.248411374062 -1525.0825593635209 @@ -70,6 +47,29 @@ -1464.4471138446297 -1465.9785237943797 + + -77.8723566401097 + -77.918582136826871 + -78.124028618156075 + -78.494137096512077 + -79.031570998273594 + -79.737380506903918 + -80.609921965073937 + -81.641203629735571 + -82.812078546976551 + -84.088865310692285 + -85.423667967862372 + -86.759022507510224 + -88.035827369731862 + -89.202559066450505 + -90.223739445468937 + -91.086115035376309 + -91.801438920119665 + -92.405181063462749 + -92.950836665173227 + -93.500176168343785 + -94.110809201461151 + 177 diff --git a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml index 89daaccab6..e2bc3fb357 100644 --- a/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml +++ b/src/programs/mdrun/tests/refdata/FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml @@ -24,29 +24,6 @@ 30.810646 30.092226 - 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