Set temperature scaling groups upon construction of integrator

[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index cf64bf19c6771a63dd4a72434827e3c203b02f97..f161798d84833df7651824d0cc4492218b4c141e 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -473,6 +473,7 @@ void gmx::LegacySimulator::do_md()
         integrator = std::make_unique<UpdateConstrainGpu>(
                 *ir,
                 *top_global,
+                ekind->ngtc,
                 fr->deviceStreamManager->context(),
                 fr->deviceStreamManager->stream(gmx::DeviceStreamType::UpdateAndConstraints),
                 stateGpu->xUpdatedOnDevice(),
@@ -1481,8 +1482,7 @@ void gmx::LegacySimulator::do_md()
                                     stateGpu->getVelocities(),
                                     stateGpu->getForces(),
                                     top.idef,
-                                    *mdatoms,
-                                    ekind->ngtc);
+                                    *mdatoms);
 
                     // Copy data to the GPU after buffers might have being reinitialized
                     stateGpu->copyVelocitiesToGpu(state->v, AtomLocality::Local);