Merge remote-tracking branch 'gerrit/release-4-6'

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

diff --git a/src/gromacs/mdlib/minimize.c b/src/gromacs/mdlib/minimize.c
index 33d154272f924832391aec14875b8b33de736a2e..781629b4f9ed5fc9dcabc257e026277e3431546b 100644 (file)
--- a/src/gromacs/mdlib/minimize.c
+++ b/src/gromacs/mdlib/minimize.c
@@ -1385,6 +1385,7 @@ double do_lbfgs(FILE *fplog,t_commrec *cr,
   int    start,end,number_steps;
   gmx_mdoutf_t *outf;
   int    i,k,m,n,nfmax,gf,step;
+  int    mdof_flags;
   /* not used */
   real   terminate;
 
@@ -1544,7 +1545,18 @@ double do_lbfgs(FILE *fplog,t_commrec *cr,
     do_x = do_per_step(step,inputrec->nstxout);
     do_f = do_per_step(step,inputrec->nstfout);
 
-    write_traj(fplog,cr,outf,MDOF_X | MDOF_F,
+    mdof_flags = 0;
+    if (do_x)
+    {
+        mdof_flags |= MDOF_X;
+    }
+
+    if (do_f)
+    {
+        mdof_flags |= MDOF_F;
+    }
+
+    write_traj(fplog,cr,outf,mdof_flags,
                top_global,step,(real)step,state,state,f,f,NULL,NULL);
 
     /* Do the linesearching in the direction dx[point][0..(n-1)] */