Avoid using function calls in OpenMP directives

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

diff --git a/src/gromacs/mdlib/minimize.c b/src/gromacs/mdlib/minimize.c
index 213c05d27a74d10192374449bcc24cd27ee9efc7..69008f53fabcb3388951c01d7554d479c67ccdca 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;
@@ -415,7 +416,7 @@ void init_em(FILE *fplog, const char *title,
             /* Constrain the starting coordinates */
             dvdl_constr = 0;
             constrain(PAR(cr) ? NULL : fplog, TRUE, TRUE, constr, &(*top)->idef,
-                      ir, NULL, cr, -1, 0, mdatoms,
+                      ir, NULL, cr, -1, 0, 1.0, mdatoms,
                       ems->s.x, ems->s.x, NULL, fr->bMolPBC, ems->s.box,
                       ems->s.lambda[efptFEP], &dvdl_constr,
                       NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
@@ -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,
@@ -549,6 +550,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     int      start, end;
     rvec    *x1, *x2;
     real     dvdl_constr;
+    int      nthreads gmx_unused;
 
     s1 = &ems1->s;
     s2 = &ems2->s;
@@ -586,7 +588,8 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
     x1 = s1->x;
     x2 = s2->x;
 
-#pragma omp parallel num_threads(gmx_omp_nthreads_get(emntUpdate))
+    nthreads = gmx_omp_nthreads_get(emntUpdate);
+#pragma omp parallel num_threads(nthreads)
     {
         int gf, i, m;
 
@@ -648,7 +651,7 @@ static void do_em_step(t_commrec *cr, t_inputrec *ir, t_mdatoms *md,
         wallcycle_start(wcycle, ewcCONSTR);
         dvdl_constr = 0;
         constrain(NULL, TRUE, TRUE, constr, &top->idef,
-                  ir, NULL, cr, count, 0, md,
+                  ir, NULL, cr, count, 0, 1.0, md,
                   s1->x, s2->x, NULL, bMolPBC, s2->box,
                   s2->lambda[efptBONDED], &dvdl_constr,
                   NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
@@ -785,7 +788,7 @@ static void evaluate_energy(FILE *fplog, t_commrec *cr,
         wallcycle_start(wcycle, ewcCONSTR);
         dvdl_constr = 0;
         constrain(NULL, FALSE, FALSE, constr, &top->idef,
-                  inputrec, NULL, cr, count, 0, mdatoms,
+                  inputrec, NULL, cr, count, 0, 1.0, mdatoms,
                   ems->s.x, ems->f, ems->f, fr->bMolPBC, ems->s.box,
                   ems->s.lambda[efptBONDED], &dvdl_constr,
                   NULL, &shake_vir, nrnb, econqForceDispl, FALSE, 0, 0);
@@ -1000,7 +1003,7 @@ 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 +1675,7 @@ 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 +2420,7 @@ 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);
@@ -2579,7 +2582,7 @@ double do_steep(FILE *fplog, t_commrec *cr,
     /* IMD cleanup, if bIMD is TRUE. */
     IMD_finalize(inputrec->bIMD, inputrec->imd);
 
-    /* Print some shit...  */
+    /* Print some data...  */
     if (MASTER(cr))
     {
         fprintf(stderr, "\nwriting lowest energy coordinates.\n");
@@ -2669,7 +2672,7 @@ 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);