Added fatal error for constraints + L-BFGS minimizer

Refs #1053

Change-Id: I0fd609918927883fc9ec20d0599a48e396d81d94

diff --git a/src/mdlib/minimize.c b/src/mdlib/minimize.c
index 4cf2196e81b02b360683d106b42c4089f0c432fc..eee7bee5351260606ed92b345540854b291d065e 100644 (file)
--- a/src/mdlib/minimize.c
+++ b/src/mdlib/minimize.c
@@ -1432,6 +1432,11 @@ 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;