From f6daab50ca011a6bbef9f1e3a418ca67182b3f54 Mon Sep 17 00:00:00 2001
From: Berk Hess <hess@kth.se>
Date: Tue, 13 Mar 2012 19:10:59 +0100
Subject: [PATCH] mdrun -npme without PME or with PD now generates a fatal
 error

Change-Id: I887f2030e76a2932afd2989e17d7f14acefd18b1
---
 src/kernel/runner.c | 14 ++++++++++++++
 1 file changed, 14 insertions(+)

diff --git a/src/kernel/runner.c b/src/kernel/runner.c
index 59a8ea5c3d..af8c9a62c2 100644
--- a/src/kernel/runner.c
+++ b/src/kernel/runner.c
@@ -471,6 +471,20 @@ int mdrunner(int nthreads_requested, FILE *fplog,t_commrec *cr,int nfile,
 
     if (!EEL_PME(inputrec->coulombtype) || (Flags & MD_PARTDEC))
     {
+        if (cr->npmenodes > 0)
+        {
+            if (!EEL_PME(inputrec->coulombtype))
+            {
+                gmx_fatal_collective(FARGS,cr,NULL,
+                                     "PME nodes are requested, but the system does not use PME electrostatics");
+            }
+            if (Flags & MD_PARTDEC)
+            {
+                gmx_fatal_collective(FARGS,cr,NULL,
+                                     "PME nodes are requested, but particle decomposition does not support separate PME nodes");
+            }
+        }
+
         cr->npmenodes = 0;
     }
 
-- 
2.11.4.GIT