X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fprograms%2Fmdrun%2Fpme_loadbal.c;h=d6fd68f37269d10692d625172706519c053c2cf3;hb=d3e2d78f5c42e4ad8c3d6dabf7a6d909b2a9c280;hp=1c12f86435700bd813a606e8f15c9f66f0d3305f;hpb=b7bcff77595f7b1ae0647e340539caf4db8a757a;p=alexxy%2Fgromacs.git

diff --git a/src/programs/mdrun/pme_loadbal.c b/src/programs/mdrun/pme_loadbal.c
index 1c12f86435..d6fd68f372 100644
--- a/src/programs/mdrun/pme_loadbal.c
+++ b/src/programs/mdrun/pme_loadbal.c
@@ -261,6 +261,15 @@ static gmx_bool pme_loadbal_increase_cutoff(pme_load_balancing_t  pme_lb,
     while (sp <= 1.001*pme_lb->setup[pme_lb->cur].spacing || !grid_ok);
 
     set->rcut_coulomb = pme_lb->cut_spacing*sp;
+    if (set->rcut_coulomb < pme_lb->rcut_coulomb_start)
+    {
+        /* This is unlikely, but can happen when e.g. continuing from
+         * a checkpoint after equilibration where the box shrank a lot.
+         * We want to avoid rcoulomb getting smaller than rvdw
+         * and there might be more issues with decreasing rcoulomb.
+         */
+        set->rcut_coulomb = pme_lb->rcut_coulomb_start;
+    }
 
     if (pme_lb->cutoff_scheme == ecutsVERLET)
     {