Merge branch 'release-2018' into master

[alexxy/gromacs.git] / src / programs / mdrun / runner.cpp

diff --git a/src/programs/mdrun/runner.cpp b/src/programs/mdrun/runner.cpp
index 5decaf5499962f48e5c7fafd5b35a832924dac56..b84e5e4df795607744998c2a28caa3f94c0f157d 100644 (file)
--- a/src/programs/mdrun/runner.cpp
+++ b/src/programs/mdrun/runner.cpp
@@ -325,7 +325,7 @@ static bool gpuAccelerationOfNonbondedIsUseful(const MDLogger   &mdlog,
                                                const t_inputrec *ir,
                                                bool              issueWarning)
 {
-    if (ir->opts.ngener > 1)
+    if (ir->opts.ngener - ir->nwall > 1)
     {
         /* The GPU code does not support more than one energy group.
          * If the user requested GPUs explicitly, a fatal error is given later.
@@ -913,7 +913,7 @@ int Mdrunner::mdrunner()
 
     /* Initialize per-physical-node MPI process/thread ID and counters. */
     gmx_init_intranode_counters(cr);
-    if (opt2bSet("-multi", nfile, fnm))
+    if (cr->ms && cr->ms->nsim > 1 && !opt2bSet("-multidir", nfile, fnm))
     {
         GMX_LOG(mdlog.info).asParagraph().
             appendText("The -multi flag is deprecated, and may be removed in a future version. Please "