Make pull with COM from previous step work with MPI

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index f00d6d1256a32562c7352dace4ae3d33466c7676..ea12aac0e429746545af394c2bac8937042e55b8 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -375,20 +375,6 @@ void gmx::Integrator::do_md()
                  * should not be reset.
                  */
             }
-            if (ir->pull && ir->pull->bSetPbcRefToPrevStepCOM)
-            {
-                /* Copy the pull group COM of the previous step from the checkpoint state to the pull state */
-                setPrevStepPullComFromState(ir->pull_work, state);
-            }
-        }
-        else if (ir->pull && ir->pull->bSetPbcRefToPrevStepCOM)
-        {
-            allocStatePrevStepPullCom(state, ir->pull_work);
-            t_pbc pbc;
-            set_pbc(&pbc, ir->ePBC, state->box);
-            initPullComFromPrevStep(cr, ir->pull_work, mdatoms, &pbc, as_rvec_array(state->x.data()));
-            updatePrevStepCom(ir->pull_work);
-            setStatePrevStepPullCom(ir->pull_work, state);
         }
         if (observablesHistory->energyHistory == nullptr)
         {
@@ -402,6 +388,8 @@ void gmx::Integrator::do_md()
         update_energyhistory(observablesHistory->energyHistory.get(), mdebin);
     }
 
+    preparePrevStepPullCom(ir, mdatoms, state, state_global, cr, startingFromCheckpoint);
+
     // TODO: Remove this by converting AWH into a ForceProvider
     auto awh = prepareAwhModule(fplog, *ir, state_global, cr, ms, startingFromCheckpoint,
                                 shellfc != nullptr,
@@ -1172,10 +1160,9 @@ void gmx::Integrator::do_md()
                       state, graph,
                       nrnb, wcycle, upd, constr);
 
-        if (MASTER(cr) && ir->bPull && ir->pull->bSetPbcRefToPrevStepCOM)
+        if (ir->bPull && ir->pull->bSetPbcRefToPrevStepCOM)
         {
-            updatePrevStepCom(ir->pull_work);
-            setStatePrevStepPullCom(ir->pull_work, state);
+            updatePrevStepPullCom(ir->pull_work, state);
         }
 
         if (ir->eI == eiVVAK)