From 424e3bb09aa2fb34290b9426d1e56eee0d094ab1 Mon Sep 17 00:00:00 2001 From: Erik Lindahl Date: Mon, 23 Jun 2014 23:05:53 +0200 Subject: [PATCH] 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 --- src/programs/mdrun/runner.c | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/programs/mdrun/runner.c b/src/programs/mdrun/runner.c index bf6fd312e7..be86cba014 100644 --- 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 -- 2.22.0