Added multisimulation info to log/output

mdrun now reports that it is part of a multisimulation
setup, how many simulations there are, and that the
detailed MPI/OpenMP data applies to the individual
simulation.

Fixes #1204.

Change-Id: I04f1edf9a7fd1eda202b83713bdd877807242dca

diff --git a/src/programs/mdrun/runner.c b/src/programs/mdrun/runner.c
index bf6fd312e787196968de98aefe4dd1b863af4a1d..be86cba01461695c902378bd3f1ea69d42bc6e8d 100644 (file)
--- a/src/programs/mdrun/runner.c
+++ b/src/programs/mdrun/runner.c
@@ -1498,8 +1498,14 @@ int mdrunner(gmx_hw_opt_t *hw_opt,
 
     /* Initialize per-physical-node MPI process/thread ID and counters. */
     gmx_init_intranode_counters(cr);
-
 #ifdef GMX_MPI
+    if (MULTISIM(cr))
+    {
+        md_print_info(cr, fplog,
+                      "This is simulation %d out of %d running as a composite Gromacs\n"
+                      "multi-simulation job. Setup for this simulation:\n\n",
+                      cr->ms->sim, cr->ms->nsim);
+    }
     md_print_info(cr, fplog, "Using %d MPI %s\n",
                   cr->nnodes,
 #ifdef GMX_THREAD_MPI