From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Tue, 17 Jun 2014 14:33:49 +0000 (+0200)
Subject: Made mdrun warn when generic kernels are used
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=cbab5cd824cd0df312b9bf6d3808a3fc959a945a;p=alexxy%2Fgromacs.git

Made mdrun warn when generic kernels are used

mdrun now issues a warning if the generic group-scheme, or plain-C
Verlet-scheme kernels actually did some work. Such kernels should not
be called during routine use of mdrun.

It would be possible to do the check for the use of the generic
group-scheme kernel earlier in mdrun, but it's not easy to ensure we
only write the output at the first such step. Given that the group
scheme is deprecated, warning only at the end is sufficiently nice
behaviour.

Change-Id: Ib9b15165e53510f537687a4b448aaa01f1418522
---

diff --git a/src/gromacs/gmxlib/nrnb.c b/src/gromacs/gmxlib/nrnb.c
index d0d118d8d9..2fc1777959 100644
--- a/src/gromacs/gmxlib/nrnb.c
+++ b/src/gromacs/gmxlib/nrnb.c
@@ -425,6 +425,15 @@ void print_flop(FILE *out, t_nrnb *nrnb, double *nbfs, double *mflop)
         fprintf(out, " %-32s %16s %15.3f  %6.1f\n",
                 "Total", "", *mflop, tfrac);
         fprintf(out, "%s\n\n", myline);
+
+        if (nrnb->n[eNR_NBKERNEL_GENERIC] > 0)
+        {
+            fprintf(out,
+                    "WARNING: Using the slow generic C kernel. This is fine if you are\n"
+                    "comparing different implementations or MD software. Routine\n"
+                    "simulations should use a different non-bonded setup for much better\n"
+                    "performance.\n\n");
+        }
     }
 }
 
diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c
index 8db62ab92d..165a1243d2 100644
--- a/src/gromacs/mdlib/forcerec.c
+++ b/src/gromacs/mdlib/forcerec.c
@@ -1775,6 +1775,15 @@ static void pick_nbnxn_kernel(FILE                *fp,
                 lookup_nbnxn_kernel_name(*kernel_type),
                 nbnxn_kernel_pairlist_simple(*kernel_type) ? NBNXN_CPU_CLUSTER_I_SIZE : NBNXN_GPU_CLUSTER_SIZE,
                 nbnxn_kernel_to_cj_size(*kernel_type));
+
+        if (nbnxnk4x4_PlainC == *kernel_type ||
+            nbnxnk8x8x8_PlainC == *kernel_type)
+        {
+            md_print_warn(cr, fp,
+                          "WARNING: Using the slow %s kernels. This should\n"
+                          "not happen during routine usage on supported platforms.\n\n",
+                          lookup_nbnxn_kernel_name(*kernel_type));
+        }
     }
 }