Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.c

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index 8c3da5f6f07a3ffd7a8029c2dff0ad4891b361b6..8b1b8c823829f72d1a1facb7a344f7d85ee9ddcb 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -1142,13 +1142,22 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         warning_note(wi, warn_buf);
     }
 
-    if (ir->coulombtype == eelPMESWITCH)
+    if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
     {
         if (ir->rcoulomb_switch/ir->rcoulomb < 0.9499)
         {
-            sprintf(warn_buf, "The switching range for %s should be 5%% or less, energy conservation will be good anyhow, since ewald_rtol = %g",
-                    eel_names[ir->coulombtype],
-                    ir->ewald_rtol);
+            real percentage  = 100*(ir->rcoulomb-ir->rcoulomb_switch)/ir->rcoulomb;
+            sprintf(warn_buf, "The switching range for should be 5%% or less (currently %.2f%% using a switching range of %4f-%4f) for accurate electrostatic energies, energy conservation will be good regardless, since ewald_rtol = %g.",
+                    percentage, ir->rcoulomb_switch, ir->rcoulomb, ir->ewald_rtol);
+            warning(wi, warn_buf);
+        }
+    }
+
+    if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
+    {
+        if (ir->rvdw_switch == 0)
+        {
+            sprintf(warn_buf, "rvdw-switch is equal 0 even though you are using a switched Lennard-Jones potential.  This suggests it was not set in the mdp, which can lead to large energy errors.  In GROMACS, 0.05 to 0.1 nm is often a reasonable vdw switching range.");
             warning(wi, warn_buf);
         }
     }