Merge branch release-2016

[alexxy/gromacs.git] / src / gromacs / ewald / pme-load-balancing.cpp

diff --git a/src/gromacs/ewald/pme-load-balancing.cpp b/src/gromacs/ewald/pme-load-balancing.cpp
index 384ed8daaafa23be4723d3acaa7e9b5de7d4b6ae..6e2bea5d8739446eb0e9efc1996d0936fa447f5f 100644 (file)
--- a/src/gromacs/ewald/pme-load-balancing.cpp
+++ b/src/gromacs/ewald/pme-load-balancing.cpp
@@ -171,6 +171,8 @@ void pme_loadbal_init(pme_load_balancing_t     **pme_lb_p,
                       gmx_bool                   bUseGPU,
                       gmx_bool                  *bPrinting)
 {
+    GMX_RELEASE_ASSERT(ir->cutoff_scheme != ecutsGROUP, "PME tuning is not supported with cutoff-scheme=group (because it contains bugs)");
+
     pme_load_balancing_t *pme_lb;
     real                  spm, sp;
     int                   d;
@@ -372,8 +374,13 @@ static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t *pme_lb,
     }
     else
     {
+        /* TODO Remove these lines and pme_lb->cutoff_scheme */
         tmpr_coulomb     = set->rcut_coulomb + pme_lb->rbufOuter_coulomb;
         tmpr_vdw         = pme_lb->rcut_vdw + pme_lb->rbufOuter_vdw;
+        /* Two (known) bugs with cutoff-scheme=group here:
+         * - This modification of rlist results in incorrect DD comunication.
+         * - We should set fr->bTwinRange = (fr->rlistlong > fr->rlist).
+         */
         set->rlistOuter  = std::min(tmpr_coulomb, tmpr_vdw);
         set->rlistInner  = set->rlistOuter;
     }
@@ -787,7 +794,8 @@ pme_load_balance(pme_load_balancing_t      *pme_lb,
     /* TODO: centralize the code that sets the potentials shifts */
     if (ic->coulomb_modifier == eintmodPOTSHIFT)
     {
-        ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb);
+        GMX_RELEASE_ASSERT(ic->rcoulomb != 0, "Cutoff radius cannot be zero");
+        ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb) / ic->rcoulomb;
     }
     if (EVDW_PME(ic->vdwtype))
     {