Fixed bug 608 by throwing a fatal error in grompp.

diff --git a/src/kernel/grompp.c b/src/kernel/grompp.c
index bb70f76eabe5eed8f1b5128b9909e9722169ad83..29dd79e1abe8e33215885077490df0fbd578f343 100644 (file)
--- a/src/kernel/grompp.c
+++ b/src/kernel/grompp.c
@@ -169,8 +169,10 @@ static void check_cg_sizes(const char *topfn,t_block *cgs,warninp_t wi)
     {
         maxsize = max(maxsize,cgs->index[cg+1]-cgs->index[cg]);
     }
- 
-    if (maxsize > 10)
+    
+    if (maxsize > 32)
+        gmx_fatal(FARGS,"The largst charge group contains %d atoms. The maximum is 32.",maxsize);
+    else if (maxsize > 10)
     {
         set_warning_line(wi,topfn,-1);
         sprintf(warn_buf,