Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / sim_util.c

diff --git a/src/gromacs/mdlib/sim_util.c b/src/gromacs/mdlib/sim_util.c
index 52cd0b8816660ad615ab7a1b962d6a6995af2b62..62081692fd498a00c61f902c0671d3d7e2d8445c 100644 (file)
--- a/src/gromacs/mdlib/sim_util.c
+++ b/src/gromacs/mdlib/sim_util.c
@@ -1103,6 +1103,16 @@ void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
         }
     }
 
+    if (inputrec->bRot)
+    {
+        /* Enforced rotation has its own cycle counter that starts after the collective
+         * coordinates have been communicated. It is added to ddCyclF to allow
+         * for proper load-balancing */
+        wallcycle_start(wcycle, ewcROT);
+        do_rotation(cr, inputrec, box, x, t, step, wcycle, bNS);
+        wallcycle_stop(wcycle, ewcROT);
+    }
+
     /* Start the force cycle counter.
      * This counter is stopped in do_forcelow_level.
      * No parallel communication should occur while this counter is running,
@@ -1146,42 +1156,18 @@ void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
 
         clear_rvec(fr->vir_diag_posres);
     }
+
     if (inputrec->ePull == epullCONSTRAINT)
     {
         clear_pull_forces(inputrec->pull);
     }
 
-    /* update QMMMrec, if necessary */
-    if (fr->bQMMM)
-    {
-        update_QMMMrec(cr, fr, x, mdatoms, box, top);
-    }
-
-    if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
-    {
-        posres_wrapper(fplog, flags, bSepDVDL, inputrec, nrnb, top, box, x,
-                       f, enerd, lambda, fr);
-    }
-
-    /* Compute the bonded and non-bonded energies and optionally forces */
-    do_force_lowlevel(fplog, step, fr, inputrec, &(top->idef),
-                      cr, nrnb, wcycle, mdatoms, &(inputrec->opts),
-                      x, hist, f, bSepLRF ? fr->f_twin : f, enerd, fcd, mtop, top, fr->born,
-                      &(top->atomtypes), bBornRadii, box,
-                      inputrec->fepvals, lambda, graph, &(top->excls), fr->mu_tot,
-                      flags, &cycles_pme);
-
-    if (bSepLRF)
-    {
-        if (do_per_step(step, inputrec->nstcalclr))
-        {
-            /* Add the long range forces to the short range forces */
-            for (i = 0; i < fr->natoms_force_constr; i++)
-            {
-                rvec_add(fr->f_twin[i], f[i], f[i]);
-            }
-        }
-    }
+    /* We calculate the non-bonded forces, when done on the CPU, here.
+     * We do this before calling do_force_lowlevel, as in there bondeds
+     * forces are calculated before PME, which does communication.
+     * With this order, non-bonded and bonded force calculation imbalance
+     * can be balanced out by the domain decomposition load balancing.
+     */
 
     if (!bUseOrEmulGPU)
     {
@@ -1190,7 +1176,6 @@ void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
                      nrnb, wcycle);
     }
 
-
     if (!bUseOrEmulGPU || bDiffKernels)
     {
         int aloc;
@@ -1232,6 +1217,38 @@ void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
         }
     }
 
+    /* update QMMMrec, if necessary */
+    if (fr->bQMMM)
+    {
+        update_QMMMrec(cr, fr, x, mdatoms, box, top);
+    }
+
+    if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
+    {
+        posres_wrapper(fplog, flags, bSepDVDL, inputrec, nrnb, top, box, x,
+                       f, enerd, lambda, fr);
+    }
+
+    /* Compute the bonded and non-bonded energies and optionally forces */
+    do_force_lowlevel(fplog, step, fr, inputrec, &(top->idef),
+                      cr, nrnb, wcycle, mdatoms, &(inputrec->opts),
+                      x, hist, f, bSepLRF ? fr->f_twin : f, enerd, fcd, mtop, top, fr->born,
+                      &(top->atomtypes), bBornRadii, box,
+                      inputrec->fepvals, lambda, graph, &(top->excls), fr->mu_tot,
+                      flags, &cycles_pme);
+
+    if (bSepLRF)
+    {
+        if (do_per_step(step, inputrec->nstcalclr))
+        {
+            /* Add the long range forces to the short range forces */
+            for (i = 0; i < fr->natoms_force_constr; i++)
+            {
+                rvec_add(fr->f_twin[i], f[i], f[i]);
+            }
+        }
+    }
+
     cycles_force += wallcycle_stop(wcycle, ewcFORCE);
 
     if (ed)
@@ -1399,6 +1416,14 @@ void do_force_cutsVERLET(FILE *fplog, t_commrec *cr,
                                f, vir_force, mdatoms, enerd, lambda, t);
     }
 
+    /* Add the forces from enforced rotation potentials (if any) */
+    if (inputrec->bRot)
+    {
+        wallcycle_start(wcycle, ewcROTadd);
+        enerd->term[F_COM_PULL] += add_rot_forces(inputrec->rot, f, cr, step, t);
+        wallcycle_stop(wcycle, ewcROTadd);
+    }
+
     if (PAR(cr) && !(cr->duty & DUTY_PME))
     {
         /* In case of node-splitting, the PP nodes receive the long-range