Reimplement constant acceleration groups

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 4f6f0263f27a5faab674c33718711b7148cbfeda..735b5daa06cb44b98a31a7c6b572de0668bb4578 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -395,7 +395,9 @@ void gmx::LegacySimulator::do_md()
                                  md->cFREEZE ? gmx::arrayRefFromArray(md->cFREEZE, md->nr)
                                              : gmx::ArrayRef<const unsigned short>(),
                                  md->cTC ? gmx::arrayRefFromArray(md->cTC, md->nr)
-                                         : gmx::ArrayRef<const unsigned short>());
+                                         : gmx::ArrayRef<const unsigned short>(),
+                                 md->cACC ? gmx::arrayRefFromArray(md->cACC, md->nr)
+                                          : gmx::ArrayRef<const unsigned short>());
         fr->longRangeNonbondeds->updateAfterPartition(*md);
     }
     else
@@ -409,7 +411,9 @@ void gmx::LegacySimulator::do_md()
                                  md->cFREEZE ? gmx::arrayRefFromArray(md->cFREEZE, md->nr)
                                              : gmx::ArrayRef<const unsigned short>(),
                                  md->cTC ? gmx::arrayRefFromArray(md->cTC, md->nr)
-                                         : gmx::ArrayRef<const unsigned short>());
+                                         : gmx::ArrayRef<const unsigned short>(),
+                                 md->cACC ? gmx::arrayRefFromArray(md->cACC, md->nr)
+                                          : gmx::ArrayRef<const unsigned short>());
         fr->longRangeNonbondeds->updateAfterPartition(*md);
     }
 
@@ -1004,7 +1008,9 @@ void gmx::LegacySimulator::do_md()
                                          md->cFREEZE ? gmx::arrayRefFromArray(md->cFREEZE, md->nr)
                                                      : gmx::ArrayRef<const unsigned short>(),
                                          md->cTC ? gmx::arrayRefFromArray(md->cTC, md->nr)
-                                                 : gmx::ArrayRef<const unsigned short>());
+                                                 : gmx::ArrayRef<const unsigned short>(),
+                                         md->cACC ? gmx::arrayRefFromArray(md->cACC, md->nr)
+                                                  : gmx::ArrayRef<const unsigned short>());
                 fr->longRangeNonbondeds->updateAfterPartition(*md);
             }
         }
@@ -1707,6 +1713,8 @@ void gmx::LegacySimulator::do_md()
                     // TODO: The special case of removing CM motion should be dealt more gracefully
                     if (useGpuForUpdate)
                     {
+                        // Issue #3988, #4106.
+                        stateGpu->resetCoordinatesCopiedToDeviceEvent(AtomLocality::Local);
                         stateGpu->copyCoordinatesToGpu(state->x, AtomLocality::Local);
                         // Here we block until the H2D copy completes because event sync with the
                         // force kernels that use the coordinates on the next steps is not implemented
@@ -1831,7 +1839,6 @@ void gmx::LegacySimulator::do_md()
                                                  md->tmass,
                                                  enerd,
                                                  ir->fepvals.get(),
-                                                 ir->expandedvals.get(),
                                                  lastbox,
                                                  PTCouplingArrays{ state->boxv,
                                                                    state->nosehoover_xi,
@@ -1967,7 +1974,9 @@ void gmx::LegacySimulator::do_md()
                                      md->cFREEZE ? gmx::arrayRefFromArray(md->cFREEZE, md->nr)
                                                  : gmx::ArrayRef<const unsigned short>(),
                                      md->cTC ? gmx::arrayRefFromArray(md->cTC, md->nr)
-                                             : gmx::ArrayRef<const unsigned short>());
+                                             : gmx::ArrayRef<const unsigned short>(),
+                                     md->cACC ? gmx::arrayRefFromArray(md->cACC, md->nr)
+                                              : gmx::ArrayRef<const unsigned short>());
             fr->longRangeNonbondeds->updateAfterPartition(*md);
         }