Merge branch 'release-4-5-patches'

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

diff --git a/src/mdlib/minimize.c b/src/mdlib/minimize.c
index ffda4608d5724ba54be7f9a46af4e9b24586ad7d..ebc766cbc8c9c34f9087e99637f90a0f03d70e6e 100644 (file)
--- a/src/mdlib/minimize.c
+++ b/src/mdlib/minimize.c
@@ -407,8 +407,11 @@ void init_em(FILE *fplog,const char *title,
     snew(*enerd,1);
     init_enerdata(top_global->groups.grps[egcENER].nr,ir->n_flambda,*enerd);
 
-    /* Init bin for energy stuff */
-    *mdebin = init_mdebin((*outf)->fp_ene,top_global,ir,NULL); 
+    if (mdebin != NULL)
+    {
+        /* Init bin for energy stuff */
+        *mdebin = init_mdebin((*outf)->fp_ene,top_global,ir,NULL); 
+    }
 
     clear_rvec(mu_tot);
     calc_shifts(ems->s.box,fr->shift_vec);
@@ -2243,7 +2246,6 @@ double do_nm(FILE *fplog,t_commrec *cr,
              unsigned long Flags,
              gmx_runtime_t *runtime)
 {
-    t_mdebin   *mdebin;
     const char *NM = "Normal Mode Analysis";
     gmx_mdoutf_t *outf;
     int        natoms,atom,d;
@@ -2283,7 +2285,7 @@ double do_nm(FILE *fplog,t_commrec *cr,
             state_global,top_global,state_work,&top,
             &f,&f_global,
             nrnb,mu_tot,fr,&enerd,&graph,mdatoms,&gstat,vsite,constr,
-            nfile,fnm,&outf,&mdebin);
+            nfile,fnm,&outf,NULL);
     
     natoms = top_global->natoms;
     snew(fneg,natoms);
@@ -2502,9 +2504,6 @@ double do_nm(FILE *fplog,t_commrec *cr,
     
     if (MASTER(cr)) 
     {
-        print_ebin(NULL,FALSE,FALSE,FALSE,fplog,atom,t,eprAVER,
-                   FALSE,mdebin,fcd,&(top_global->groups),&(inputrec->opts));
-      
         fprintf(stderr,"\n\nWriting Hessian...\n");
         gmx_mtxio_write(ftp2fn(efMTX,nfile,fnm),sz,sz,full_matrix,sparse_matrix);
     }