Merge branch 'release-5-0' into release-5-1

 Conflicts:
	src/gromacs/mdlib/coupling.cpp

Trivial conflict from removing unused variables in release-5-1, but
adding one in release-5-0, resolved by combining both logical changes.

Change-Id: Ib3e762bec8699465d47cbc364fecb424b23aec11

diff --git a/src/gromacs/mdlib/coupling.cpp b/src/gromacs/mdlib/coupling.cpp
index d0169dcdc28d4af97d65db9e4a2e5d454520ac33..d5244e7134e431ec07ff984a7664fd6abc6eb087 100644 (file)
--- a/src/gromacs/mdlib/coupling.cpp
+++ b/src/gromacs/mdlib/coupling.cpp
@@ -836,7 +836,7 @@ void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
                     t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno)
 {
 
-    int             n, i, d, ngtc, gc = 0;
+    int             n, i, d, ngtc, gc = 0, t;
     t_grp_tcstat   *tcstat;
     t_grpopts      *opts;
     gmx_int64_t     step_eff;
@@ -910,12 +910,12 @@ void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
                    scale the velocities later, but we need them scaled in order to
                    produce the correct outputs, so we'll scale them here. */
 
-                for (i = 0; i < ngtc; i++)
+                for (t = 0; t < ngtc; t++)
                 {
-                    tcstat                  = &ekind->tcstat[i];
-                    tcstat->vscale_nhc      = scalefac[i];
-                    tcstat->ekinscaleh_nhc *= (scalefac[i]*scalefac[i]);
-                    tcstat->ekinscalef_nhc *= (scalefac[i]*scalefac[i]);
+                    tcstat                  = &ekind->tcstat[t];
+                    tcstat->vscale_nhc      = scalefac[t];
+                    tcstat->ekinscaleh_nhc *= (scalefac[t]*scalefac[t]);
+                    tcstat->ekinscalef_nhc *= (scalefac[t]*scalefac[t]);
                 }
                 /* now that we've scaled the groupwise velocities, we can add them up to get the total */
                 /* but do we actually need the total? */

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 79884576ff5f6c4a50851359e4427fdc2ff67298..1f2c44ecebf2713b487ddf0cd49c8c96c84c5917 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -2629,6 +2629,7 @@ void init_forcerec(FILE              *fp,
             break;
 
         case eelPME:
+        case eelP3M_AD:
         case eelEWALD:
             fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_EWALD;
             break;