Merge branch release-2016 into release-2018
authorMark Abraham <mark.j.abraham@gmail.com>
Tue, 12 Dec 2017 08:56:40 +0000 (19:56 +1100)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 12 Dec 2017 09:08:42 +0000 (20:08 +1100)
Change-Id: Icd7a26c399258adccf93b6d49b43567810072802

1  2 
src/gromacs/gmxpreprocess/readir.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdrunutility/handlerestart.cpp

Simple merge
index 595231454a0b2b4ce2e80af27c024cc7a19a7840,74efcf86fa78eb9260fd54ff41a020602c510e22..a54d2f9c58e749183dcc954f9379bff9aa7ec28b
@@@ -2763,6 -2750,15 +2763,15 @@@ void init_forcerec(FIL
          {
              gmx_fatal(FARGS, "Cut-off scheme %S only supports LJ repulsion power 12", ecutscheme_names[ir->cutoff_scheme]);
          }
 -        if (EEL_USER(fr->eeltype))
+         /* Older tpr files can contain Coulomb user tables with the Verlet cutoff-scheme,
+          * while mdrun does not (and never did) support this.
+          */
++        if (EEL_USER(fr->ic->eeltype))
+         {
+             gmx_fatal(FARGS, "Combination of %s and cutoff scheme %s is not supported",
+                       eel_names[ir->coulombtype], ecutscheme_names[ir->cutoff_scheme]);
+         }
          fr->bvdwtab  = FALSE;
          fr->bcoultab = FALSE;
      }