: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.
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;
/* 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));
}
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
}
if (bCalcEner)
{
- energyOutput.addDataAtEnergyStep(bDoDHDL,
+ const bool outputDHDL = (computeDHDL && do_per_step(step, ir->fepvals->nstdhdl));
+
+ energyOutput.addDataAtEnergyStep(outputDHDL,
bCalcEnerStep,
t,
md->tmass,
}
// 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);
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biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff