Merge branch 'release-4-5-patches' into release-4-6

[alexxy/gromacs.git] / src / mdlib / minimize.c

diff --git a/src/mdlib/minimize.c b/src/mdlib/minimize.c
index 4bd7d01f697d9f72f9f8ad74053bdc3e4220b4b6..259133005b02778b175f3e16b033fac0dfccc6ac 100644 (file)
--- a/src/mdlib/minimize.c
+++ b/src/mdlib/minimize.c
@@ -1449,6 +1449,11 @@ double do_lbfgs(FILE *fplog,t_commrec *cr,
 
   if (PAR(cr))
     gmx_fatal(FARGS,"Cannot do parallel L-BFGS Minimization - yet.\n");
+  
+  if (NULL != constr)
+  {
+      gmx_fatal(FARGS,"The combination of constraints and L-BFGS minimization is not implemented. Either do not use constraints, or use another minimizer (e.g. steepest descent).");
+  }
 
   n = 3*state->natoms;
   nmaxcorr = inputrec->nbfgscorr;