const bool useEssentialDynamics,
const bool doOrientationRestraints,
const bool useReplicaExchange,
+ const bool haveFrozenAtoms,
const bool doRerun,
const DevelopmentFeatureFlags& devFlags,
const gmx::MDLogger& mdlog)
"The number of coupled constraints is higher than supported in the GPU LINCS "
"code.\n";
}
+ if (haveFrozenAtoms)
+ {
+ // There is a known bug with frozen atoms and GPU update, see Issue #3920.
+ errorMessage += "Frozen atoms not supported.\n";
+ }
if (!errorMessage.empty())
{
/*
* 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.
* \param[in] useEssentialDynamics If essential dynamics is active.
* \param[in] doOrientationRestraints If orientation restraints are enabled.
* \param[in] useReplicaExchange If this is a REMD simulation.
+ * \param[in] haveFrozenAtoms If this simulation has frozen atoms (see Issue #3920).
* \param[in] doRerun It this is a rerun.
* \param[in] devFlags GPU development / experimental feature flags.
* \param[in] mdlog MD logger.
bool useEssentialDynamics,
bool doOrientationRestraints,
bool useReplicaExchange,
+ bool haveFrozenAtoms,
bool doRerun,
const DevelopmentFeatureFlags& devFlags,
const gmx::MDLogger& mdlog);