When writing TNG include file closing in wallcycle.

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

diff --git a/src/gromacs/mdlib/minimize.c b/src/gromacs/mdlib/minimize.c
index ab48e44b42c6ad7274b2108f77e1a2b36dfcc733..3cc1bbc8a08c6a9d65f6d324369dc49cc6addcd3 100644 (file)
--- a/src/gromacs/mdlib/minimize.c
+++ b/src/gromacs/mdlib/minimize.c
@@ -310,7 +310,8 @@ void init_em(FILE *fplog, const char *title,
              gmx_vsite_t *vsite, gmx_constr_t constr,
              int nfile, const t_filenm fnm[],
              gmx_mdoutf_t *outf, t_mdebin **mdebin,
-             int imdport, unsigned long gmx_unused Flags)
+             int imdport, unsigned long gmx_unused Flags,
+             gmx_wallcycle_t wcycle)
 {
     int  i;
     real dvdl_constr;
@@ -427,7 +428,7 @@ void init_em(FILE *fplog, const char *title,
         *gstat = global_stat_init(ir);
     }
 
-    *outf = init_mdoutf(fplog, nfile, fnm, 0, cr, ir, top_global, NULL);
+    *outf = init_mdoutf(fplog, nfile, fnm, 0, cr, ir, top_global, NULL, wcycle);
 
     snew(*enerd, 1);
     init_enerdata(top_global->groups.grps[egcENER].nr, ir->fepvals->n_lambda,
@@ -1000,7 +1001,7 @@ double do_cg(FILE *fplog, t_commrec *cr,
     init_em(fplog, CG, cr, inputrec,
             state_global, top_global, s_min, &top, &f, &f_global,
             nrnb, mu_tot, fr, &enerd, &graph, mdatoms, &gstat, vsite, constr,
-            nfile, fnm, &outf, &mdebin, imdport, Flags);
+            nfile, fnm, &outf, &mdebin, imdport, Flags, wcycle);
 
     /* Print to log file */
     print_em_start(fplog, cr, walltime_accounting, wcycle, CG);
@@ -1672,7 +1673,7 @@ double do_lbfgs(FILE *fplog, t_commrec *cr,
     init_em(fplog, LBFGS, cr, inputrec,
             state, top_global, &ems, &top, &f, &f_global,
             nrnb, mu_tot, fr, &enerd, &graph, mdatoms, &gstat, vsite, constr,
-            nfile, fnm, &outf, &mdebin, imdport, Flags);
+            nfile, fnm, &outf, &mdebin, imdport, Flags, wcycle);
     /* Do_lbfgs is not completely updated like do_steep and do_cg,
      * so we free some memory again.
      */
@@ -2417,7 +2418,7 @@ double do_steep(FILE *fplog, t_commrec *cr,
     init_em(fplog, SD, cr, inputrec,
             state_global, top_global, s_try, &top, &f, &f_global,
             nrnb, mu_tot, fr, &enerd, &graph, mdatoms, &gstat, vsite, constr,
-            nfile, fnm, &outf, &mdebin, imdport, Flags);
+            nfile, fnm, &outf, &mdebin, imdport, Flags, wcycle);
 
     /* Print to log file  */
     print_em_start(fplog, cr, walltime_accounting, wcycle, SD);
@@ -2669,7 +2670,7 @@ 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, NULL, imdport, Flags);
+            nfile, fnm, &outf, NULL, imdport, Flags, wcycle);
 
     natoms = top_global->natoms;
     snew(fneg, natoms);