Merge release-5-0 into master

[alexxy/gromacs.git] / src / programs / mdrun / pme_loadbal.c

diff --git a/src/programs/mdrun/pme_loadbal.c b/src/programs/mdrun/pme_loadbal.c
index 17702f02a84340f23a571e7a4f11213c7f0ebc61..dd2cd1a2e9f049b01ff6de90078d249f925c0cf7 100644 (file)
--- a/src/programs/mdrun/pme_loadbal.c
+++ b/src/programs/mdrun/pme_loadbal.c
@@ -34,21 +34,21 @@
  */
 #include "gmxpre.h"
 
+#include "pme_loadbal.h"
+
 #include "config.h"
 
-#include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/calcgrid.h"
-#include "gromacs/legacyheaders/pme.h"
 #include "gromacs/legacyheaders/domdec.h"
-#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.h"
 #include "gromacs/legacyheaders/force.h"
 #include "gromacs/legacyheaders/macros.h"
 #include "gromacs/legacyheaders/md_logging.h"
-#include "pme_loadbal.h"
-
-#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/pme.h"
 #include "gromacs/legacyheaders/sim_util.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/smalloc.h"
@@ -265,6 +265,15 @@ 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)
     {