Fixes where mdrun could behave incorrectly
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+Fix mdrun writing zero dH/dlambda and foreign lambda energies before checkpointing
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+With free-energy runs with separate-dhdl-file=no and nstdhdl not a multiple of
+nstenergy, mdrun would write zeros for dH/dlambda and foreign energies to
+the energy file for steps between the last energy frame and the checkpoint.
+This would lead to errors in free-energy estimates which could go unnoticed
+as values only deviate for a few steps.
+
+:issue:`3763`
+
Fixed bugs with COM pulling and domain decompostion with weight or >32 ranks
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*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020, 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.
{
std::vector<real>& dh = deltaH->dh[i];
dh.resize(dhc->dh[i].ndh);
- std::copy(dh.begin(), dh.end(), dhc->dh[i].dh);
+ std::copy(dhc->dh[i].dh, dhc->dh[i].dh + dhc->dh[i].ndh, dh.begin());
}
deltaH->start_time = dhc->start_time;
deltaH->start_lambda = dhc->start_lambda;