Merge branch release-2016 into release-2018

Change-Id: Icd7a26c399258adccf93b6d49b43567810072802

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index 18ec42bb75377c1b0cc9d4113027c06b90853f5f..f89c0096472edb48fb7bbf3b9b062a70921f0094 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -375,6 +375,12 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
             warning_error(wi, "Implicit solvent is not (yet) supported with the with Verlet lists.");
         }
 
+        if (EEL_USER(ir->coulombtype))
+        {
+            sprintf(warn_buf, "Coulomb type %s is not supported with the verlet scheme", eel_names[ir->coulombtype]);
+            warning_error(wi, warn_buf);
+        }
+
         if (ir->nstlist <= 0)
         {
             warning_error(wi, "With Verlet lists nstlist should be larger than 0");

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 595231454a0b2b4ce2e80af27c024cc7a19a7840..a54d2f9c58e749183dcc954f9379bff9aa7ec28b 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -2763,6 +2763,15 @@ void init_forcerec(FILE                    *fp,
         {
             gmx_fatal(FARGS, "Cut-off scheme %S only supports LJ repulsion power 12", ecutscheme_names[ir->cutoff_scheme]);
         }
+        /* 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;
     }

diff --git a/src/gromacs/mdrunutility/handlerestart.cpp b/src/gromacs/mdrunutility/handlerestart.cpp
index 0721298a563a9cbae3a736ad65245c97b900fd5b..6ef0c7256981dd43ebf39b5c7339165a34adffc1 100644 (file)
--- a/src/gromacs/mdrunutility/handlerestart.cpp
+++ b/src/gromacs/mdrunutility/handlerestart.cpp
@@ -120,7 +120,9 @@ read_checkpoint_data(const char *filename, int *simulation_part,
         if (!gmx_fexist(filename) || (!(fp = gmx_fio_open(filename, "r")) ))
         {
             *simulation_part = 0;
-            fprintf(stderr, "Warning: No checkpoint file found with -cpi option. Assuming this is a new run.\n\n");
+            /* We have already warned the user that no checkpoint file existed before, don't
+             * need to do it again
+             */
         }
         else
         {
@@ -255,7 +257,7 @@ handleRestart(t_commrec *cr,
                              part_suffix, &bAddPart, bDoAppendFiles);
         if (sim_part_fn == 0 && MULTIMASTER(cr))
         {
-            fprintf(stdout, "No previous checkpoint file present, assuming this is a new run.\n");
+            fprintf(stdout, "No previous checkpoint file present with -cpi option, assuming this is a new run.\n");
         }
         else
         {