Remove mdrun -seppot

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

diff --git a/src/gromacs/mdlib/force.c b/src/gromacs/mdlib/force.c
index 738e7d7918c3126a67e86113845ef1492b141fcf..021761672ca9f597a60c28ef4cc8afd54b473119 100644 (file)
--- a/src/gromacs/mdlib/force.c
+++ b/src/gromacs/mdlib/force.c
@@ -137,13 +137,7 @@ static void reduce_thread_forces(int n, rvec *f,
     }
 }
 
-void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda)
-{
-    fprintf(fplog, "  %-30s V %12.5e  dVdl %12.5e\n", s, v, dvdlambda);
-}
-
-void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
-                       t_forcerec *fr,      t_inputrec *ir,
+void do_force_lowlevel(t_forcerec *fr,      t_inputrec *ir,
                        t_idef     *idef,    t_commrec  *cr,
                        t_nrnb     *nrnb,    gmx_wallcycle_t wcycle,
                        t_mdatoms  *md,
@@ -167,7 +161,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
 {
     int         i, j;
     int         donb_flags;
-    gmx_bool    bDoEpot, bSepDVDL, bSB;
+    gmx_bool    bDoEpot, bSB;
     int         pme_flags;
     matrix      boxs;
     rvec        box_size;
@@ -181,8 +175,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
     double  t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
 #endif
 
-#define PRINT_SEPDVDL(s, v, dvdlambda) if (bSepDVDL) { gmx_print_sepdvdl(fplog, s, v, dvdlambda); }
-
     set_pbc(&pbc, fr->ePBC, box);
 
     /* reset free energy components */
@@ -198,7 +190,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
         box_size[i] = box[i][i];
     }
 
-    bSepDVDL = (fr->bSepDVDL && do_per_step(step, ir->nstlog));
     debug_gmx();
 
     /* do QMMM first if requested */
@@ -207,12 +198,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
         enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr);
     }
 
-    if (bSepDVDL)
-    {
-        fprintf(fplog, "Step %s: non-bonded V and dVdl for rank %d:\n",
-                gmx_step_str(step, buf), cr->nodeid);
-    }
-
     /* Call the short range functions all in one go. */
 
 #ifdef GMX_MPI
@@ -230,7 +215,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
         /* foreign lambda component for walls */
         real dvdl_walls = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
                                    enerd->grpp.ener[egLJSR], nrnb);
-        PRINT_SEPDVDL("Walls", 0.0, dvdl_walls);
         enerd->dvdl_lin[efptVDW] += dvdl_walls;
     }
 
@@ -348,24 +332,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
         enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
     }
 
-    if (bSepDVDL)
-    {
-        real V_short_range    = 0;
-        real dvdl_short_range = 0;
-
-        for (i = 0; i < enerd->grpp.nener; i++)
-        {
-            V_short_range +=
-                (fr->bBHAM ?
-                 enerd->grpp.ener[egBHAMSR][i] :
-                 enerd->grpp.ener[egLJSR][i])
-                + enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i];
-        }
-        dvdl_short_range = dvdl_nb[efptVDW] + dvdl_nb[efptCOUL];
-        PRINT_SEPDVDL("VdW and Coulomb SR particle-p.",
-                      V_short_range,
-                      dvdl_short_range);
-    }
     debug_gmx();
 
 
@@ -409,11 +375,10 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
     if (flags & GMX_FORCE_BONDED)
     {
         wallcycle_sub_start(wcycle, ewcsBONDED);
-        calc_bonds(fplog, cr->ms,
+        calc_bonds(cr->ms,
                    idef, x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd,
                    DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
-                   flags,
-                   fr->bSepDVDL && do_per_step(step, ir->nstlog), step);
+                   flags);
 
         /* Check if we have to determine energy differences
          * at foreign lambda's.
@@ -432,7 +397,7 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                 {
                     lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
                 }
-                calc_bonds_lambda(fplog, idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
+                calc_bonds_lambda(idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
                                   fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL);
                 sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
                 enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
@@ -568,8 +533,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                                                    fr->vir_el_recip);
             }
 
-            PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr_q, dvdl_long_range_correction_q);
-            PRINT_SEPDVDL("Ewald excl. corr. LJ", Vcorr_lj, dvdl_long_range_correction_lj);
             enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
             enerd->dvdl_lin[efptVDW]  += dvdl_long_range_correction_lj;
 
@@ -645,7 +608,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                                         md->chargeA + md->homenr - fr->n_tpi,
                                         &Vlr_q);
                 }
-                PRINT_SEPDVDL("PME mesh", Vlr_q + Vlr_lj, dvdl_long_range_q+dvdl_long_range_lj);
             }
         }
 
@@ -656,7 +618,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                              box_size, cr, md->homenr,
                              fr->vir_el_recip, fr->ewaldcoeff_q,
                              lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
-            PRINT_SEPDVDL("Ewald long-range", Vlr_q, dvdl_long_range_q);
         }
 
         /* Note that with separate PME nodes we get the real energies later */
@@ -691,8 +652,6 @@ void do_force_lowlevel(FILE       *fplog,   gmx_int64_t step,
                                        fr->fshift, &pbc, lambda[efptCOUL], &dvdl_rf_excl);
 
                 enerd->dvdl_lin[efptCOUL] += dvdl_rf_excl;
-                PRINT_SEPDVDL("RF exclusion correction",
-                              enerd->term[F_RF_EXCL], dvdl_rf_excl);
             }
         }
     }