Added message to warn that group kernels are deprecated.

Nothing will change for now, but both grompp and mdrun now
warn that we will remove the support for group kernels in
a future version when all interaction forms are supported by
the verlet cutoff scheme (tentatively a year from now).

Change-Id: Id00a67e44e60818cb0e6f1897d6939f53ea01540

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index 63b5e8f4b4190c3a082a65cf831ed742b25d5b10..b63b5fc843c8a3d3603eee0514a3d94d56690811 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -272,6 +272,11 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
 
     if (ir->cutoff_scheme == ecutsGROUP)
     {
+        warning_note(wi,
+                     "The group cutoff scheme is deprecated in Gromacs 5.0 and will be removed in a future "
+                     "release when all interaction forms are supported for the verlet scheme. The verlet "
+                     "scheme already scales better, and it is compatible with GPUs and other accelerators.");
+
         /* BASIC CUT-OFF STUFF */
         if (ir->rlist == 0 ||
             !((ir_coulomb_might_be_zero_at_cutoff(ir) && ir->rcoulomb > ir->rlist) ||

diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c
index e24126491b8cc0b5ac566049b155ead80ef40334..0c7db6ed40fbdadb4eb34f350c6366292927c389 100644 (file)
--- a/src/gromacs/mdlib/forcerec.c
+++ b/src/gromacs/mdlib/forcerec.c
@@ -2472,6 +2472,21 @@ void init_forcerec(FILE              *fp,
     fr->bGrid         = (ir->ns_type == ensGRID);
     fr->ePBC          = ir->ePBC;
 
+    if (fr->cutoff_scheme == ecutsGROUP)
+    {
+        const char *note = "NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be\n"
+            "removed in a future release when 'verlet' supports all interaction forms.\n";
+
+        if (MASTER(cr))
+        {
+            fprintf(stderr, "\n%s\n", note);
+        }
+        if (fp != NULL)
+        {
+            fprintf(fp, "\n%s\n", note);
+        }
+    }
+
     /* Determine if we will do PBC for distances in bonded interactions */
     if (fr->ePBC == epbcNONE)
     {