Merge release-4-6 into release-5-0

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

diff --git a/src/programs/mdrun/md.c b/src/programs/mdrun/md.c
index b7dab3cf200677fa778e29ec6b4e3906ce302b8e..5fb9b70118317957d50ee5ad803b94dd42aab242 100644 (file)
--- a/src/programs/mdrun/md.c
+++ b/src/programs/mdrun/md.c
@@ -328,12 +328,19 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     debug_gmx();
 
     /* Check for polarizable models and flexible constraints */
-    shellfc = init_shell_flexcon(fplog, fr->cutoff_scheme == ecutsVERLET,
+    shellfc = init_shell_flexcon(fplog,
                                  top_global, n_flexible_constraints(constr),
                                  (ir->bContinuation ||
                                   (DOMAINDECOMP(cr) && !MASTER(cr))) ?
                                  NULL : state_global->x);
-
+    if (shellfc && ir->nstcalcenergy != 1)
+    {
+        gmx_fatal(FARGS, "You have nstcalcenergy set to a value (%d) that is different from 1.\nThis is not supported in combinations with shell particles.\nPlease make a new tpr file.", ir->nstcalcenergy);
+    }
+    if (shellfc && DOMAINDECOMP(cr))
+    {
+        gmx_fatal(FARGS, "Shell particles are not implemented with domain decomposition, use a single rank");
+    }
     if (shellfc && ir->eI == eiNM)
     {
         /* Currently shells don't work with Normal Modes */