Merge release-5-0 into master

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

diff --git a/src/programs/mdrun/md.c b/src/programs/mdrun/md.c
index 1dce47992f19c1afe7042cc08a0792a6719f6e45..f9b12a6559cb7f55af49453f7f1caf4e5b1f5c83 100644 (file)
--- a/src/programs/mdrun/md.c
+++ b/src/programs/mdrun/md.c
@@ -335,6 +335,18 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                   (DOMAINDECOMP(cr) && !MASTER(cr))) ?
                                  NULL : state_global->x);
 
+    if (shellfc && ir->eI == eiNM)
+    {
+        /* Currently shells don't work with Normal Modes */
+        gmx_fatal(FARGS, "Normal Mode analysis is not supported with shells.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
+    }
+
+    if (vsite && ir->eI == eiNM)
+    {
+        /* Currently virtual sites don't work with Normal Modes */
+        gmx_fatal(FARGS, "Normal Mode analysis is not supported with virtual sites.\nIf you'd like to help with adding support, we have an open discussion at http://redmine.gromacs.org/issues/879\n");
+    }
+
     if (DEFORM(*ir))
     {
         tMPI_Thread_mutex_lock(&deform_init_box_mutex);
@@ -1097,6 +1109,10 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
              * step to combine the long-range forces on these steps.
              * For nstcalclr=1 this is not done, since the forces would have been added
              * directly to the short-range forces already.
+             *
+             * TODO Remove various aspects of VV+twin-range in master
+             * branch, because VV integrators did not ever support
+             * twin-range multiple time stepping with constraints.
              */
             bUpdateDoLR = (fr->bTwinRange && do_per_step(step, ir->nstcalclr));